Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37140.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= 37142. 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 20-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=chloroform) ---------------------------------------------------------------------- 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=7,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00851 SCF Done: E(RAPFD) = -1794.25872295 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02077 -24.77450 -24.76136 -19.19519 -14.46201 Alpha occ. eigenvalues -- -14.39709 -14.39387 -14.37792 -14.36254 -10.31034 Alpha occ. eigenvalues -- -10.30580 -10.30246 -10.30089 -10.27598 -10.27322 Alpha occ. eigenvalues -- -10.26692 -10.26301 -10.26294 -10.26279 -10.25463 Alpha occ. eigenvalues -- -10.25414 -10.24815 -10.24685 -10.24531 -10.24445 Alpha occ. eigenvalues -- -10.23888 -10.23819 -10.23566 -10.23544 -10.23099 Alpha occ. eigenvalues -- -10.21001 -8.03722 -5.98368 -5.97998 -5.97730 Alpha occ. eigenvalues -- -1.25792 -1.25008 -1.10687 -1.06322 -1.01210 Alpha occ. eigenvalues -- -0.93332 -0.92850 -0.90277 -0.90094 -0.86593 Alpha occ. eigenvalues -- -0.84884 -0.83804 -0.82211 -0.79839 -0.78765 Alpha occ. eigenvalues -- -0.77712 -0.75953 -0.75282 -0.69337 -0.68049 Alpha occ. eigenvalues -- -0.66493 -0.65117 -0.64636 -0.64110 -0.62279 Alpha occ. eigenvalues -- -0.61137 -0.60914 -0.57973 -0.57721 -0.56048 Alpha occ. eigenvalues -- -0.55324 -0.55189 -0.53914 -0.53066 -0.51673 Alpha occ. eigenvalues -- -0.50583 -0.49570 -0.49378 -0.48590 -0.47914 Alpha occ. eigenvalues -- -0.47610 -0.47408 -0.46269 -0.45772 -0.45531 Alpha occ. eigenvalues -- -0.45010 -0.44769 -0.44419 -0.43948 -0.43739 Alpha occ. eigenvalues -- -0.42733 -0.42209 -0.41746 -0.41140 -0.39696 Alpha occ. eigenvalues -- -0.39576 -0.39173 -0.39007 -0.38191 -0.37871 Alpha occ. eigenvalues -- -0.37434 -0.37037 -0.36562 -0.35814 -0.35388 Alpha occ. eigenvalues -- -0.34658 -0.34158 -0.31689 -0.31258 -0.30149 Alpha occ. eigenvalues -- -0.29839 -0.29685 -0.29034 -0.28474 -0.27745 Alpha occ. eigenvalues -- -0.26839 -0.25467 -0.24548 Alpha virt. eigenvalues -- -0.06913 -0.03883 -0.02492 -0.01993 -0.00567 Alpha virt. eigenvalues -- 0.00745 0.01118 0.02994 0.03221 0.05662 Alpha virt. eigenvalues -- 0.07837 0.08659 0.09932 0.10135 0.10737 Alpha virt. eigenvalues -- 0.11873 0.12559 0.13295 0.13656 0.14153 Alpha virt. eigenvalues -- 0.15007 0.15070 0.15543 0.16020 0.16830 Alpha virt. eigenvalues -- 0.17098 0.17175 0.17648 0.18048 0.18144 Alpha virt. eigenvalues -- 0.18513 0.19462 0.19763 0.20460 0.21271 Alpha virt. eigenvalues -- 0.22325 0.22658 0.23105 0.23617 0.24591 Alpha virt. eigenvalues -- 0.25068 0.25779 0.26478 0.26873 0.28116 Alpha virt. eigenvalues -- 0.28530 0.29859 0.30182 0.30960 0.31793 Alpha virt. eigenvalues -- 0.32546 0.33156 0.33885 0.34867 0.36374 Alpha virt. eigenvalues -- 0.36931 0.38561 0.39030 0.39829 0.40427 Alpha virt. eigenvalues -- 0.43334 0.43549 0.44404 0.46677 0.47722 Alpha virt. eigenvalues -- 0.48870 0.49457 0.50138 0.50599 0.51352 Alpha virt. eigenvalues -- 0.51879 0.52887 0.53238 0.53416 0.53926 Alpha virt. eigenvalues -- 0.54029 0.54817 0.55212 0.55747 0.56214 Alpha virt. eigenvalues -- 0.56655 0.57161 0.57610 0.58062 0.58367 Alpha virt. eigenvalues -- 0.58539 0.59008 0.59220 0.59911 0.60076 Alpha virt. eigenvalues -- 0.60125 0.60749 0.61341 0.61978 0.62426 Alpha virt. eigenvalues -- 0.63557 0.63812 0.65246 0.65383 0.65837 Alpha virt. eigenvalues -- 0.66124 0.66268 0.66994 0.67947 0.68730 Alpha virt. eigenvalues -- 0.70057 0.70567 0.70981 0.71944 0.72791 Alpha virt. eigenvalues -- 0.73323 0.73878 0.74441 0.75238 0.76830 Alpha virt. eigenvalues -- 0.76912 0.77687 0.78301 0.78479 0.78976 Alpha virt. eigenvalues -- 0.79470 0.79709 0.80177 0.80776 0.81673 Alpha virt. eigenvalues -- 0.82025 0.82287 0.82599 0.82942 0.83881 Alpha virt. eigenvalues -- 0.84122 0.84491 0.85004 0.85373 0.86196 Alpha virt. eigenvalues -- 0.86956 0.87325 0.88035 0.88448 0.88504 Alpha virt. eigenvalues -- 0.89155 0.89616 0.90207 0.90984 0.91909 Alpha virt. eigenvalues -- 0.92465 0.92651 0.93663 0.94239 0.94676 Alpha virt. eigenvalues -- 0.95877 0.96326 0.96574 0.98072 0.98904 Alpha virt. eigenvalues -- 1.00213 1.00802 1.01686 1.02021 1.02249 Alpha virt. eigenvalues -- 1.04302 1.05652 1.06961 1.08596 1.10138 Alpha virt. eigenvalues -- 1.10883 1.11010 1.11340 1.12107 1.13385 Alpha virt. eigenvalues -- 1.13749 1.15455 1.16359 1.17538 1.17983 Alpha virt. eigenvalues -- 1.18852 1.20018 1.20674 1.21006 1.22152 Alpha virt. eigenvalues -- 1.22721 1.23686 1.24957 1.26719 1.26848 Alpha virt. eigenvalues -- 1.28165 1.29216 1.29742 1.30702 1.30892 Alpha virt. eigenvalues -- 1.32830 1.33148 1.34577 1.35092 1.35935 Alpha virt. eigenvalues -- 1.36480 1.36697 1.37218 1.37586 1.37686 Alpha virt. eigenvalues -- 1.38281 1.39122 1.40485 1.41003 1.42532 Alpha virt. eigenvalues -- 1.43243 1.43446 1.44278 1.45850 1.46986 Alpha virt. eigenvalues -- 1.47166 1.48495 1.49555 1.50226 1.50635 Alpha virt. eigenvalues -- 1.51199 1.52108 1.52318 1.54047 1.54626 Alpha virt. eigenvalues -- 1.55984 1.56884 1.59831 1.60636 1.62763 Alpha virt. eigenvalues -- 1.63733 1.66216 1.67322 1.68164 1.69500 Alpha virt. eigenvalues -- 1.70098 1.73569 1.74944 1.75234 1.75855 Alpha virt. eigenvalues -- 1.76574 1.77165 1.78014 1.79021 1.79961 Alpha virt. eigenvalues -- 1.80032 1.80444 1.81688 1.82098 1.83083 Alpha virt. eigenvalues -- 1.83401 1.84447 1.85246 1.86056 1.86876 Alpha virt. eigenvalues -- 1.87282 1.88506 1.88805 1.89941 1.90789 Alpha virt. eigenvalues -- 1.91598 1.92048 1.92700 1.93345 1.93641 Alpha virt. eigenvalues -- 1.94205 1.94316 1.95130 1.95812 1.96280 Alpha virt. eigenvalues -- 1.96459 1.97018 1.97505 1.98305 1.98951 Alpha virt. eigenvalues -- 2.00535 2.00944 2.02329 2.03314 2.04978 Alpha virt. eigenvalues -- 2.05217 2.06285 2.06588 2.07440 2.07953 Alpha virt. eigenvalues -- 2.09442 2.10089 2.10146 2.11158 2.11410 Alpha virt. eigenvalues -- 2.11919 2.13443 2.14497 2.15500 2.16250 Alpha virt. eigenvalues -- 2.16974 2.18196 2.20912 2.22472 2.22674 Alpha virt. eigenvalues -- 2.23077 2.24177 2.25270 2.26516 2.26723 Alpha virt. eigenvalues -- 2.27562 2.28023 2.28787 2.29591 2.30480 Alpha virt. eigenvalues -- 2.30813 2.32214 2.32494 2.33085 2.33468 Alpha virt. eigenvalues -- 2.35272 2.35469 2.36249 2.36806 2.37276 Alpha virt. eigenvalues -- 2.39125 2.39495 2.40165 2.40929 2.41337 Alpha virt. eigenvalues -- 2.41452 2.43457 2.44549 2.44937 2.45610 Alpha virt. eigenvalues -- 2.47582 2.48658 2.49200 2.49902 2.50228 Alpha virt. eigenvalues -- 2.50976 2.51752 2.52312 2.53325 2.54082 Alpha virt. eigenvalues -- 2.56160 2.56796 2.57409 2.57750 2.58635 Alpha virt. eigenvalues -- 2.59059 2.59943 2.61830 2.62683 2.63305 Alpha virt. eigenvalues -- 2.63701 2.64424 2.65379 2.65756 2.65834 Alpha virt. eigenvalues -- 2.66683 2.68911 2.69296 2.70258 2.70878 Alpha virt. eigenvalues -- 2.72272 2.73408 2.74947 2.75660 2.75883 Alpha virt. eigenvalues -- 2.77901 2.78182 2.80145 2.81641 2.82487 Alpha virt. eigenvalues -- 2.83531 2.83603 2.84990 2.86956 2.88203 Alpha virt. eigenvalues -- 2.89887 2.91338 2.91934 2.93495 2.95089 Alpha virt. eigenvalues -- 2.96504 2.97280 3.02565 3.04331 3.05310 Alpha virt. eigenvalues -- 3.06117 3.07413 3.08688 3.09407 3.13472 Alpha virt. eigenvalues -- 3.14792 3.17834 3.18516 3.19595 3.21911 Alpha virt. eigenvalues -- 3.23637 3.25456 3.26874 3.29702 3.33783 Alpha virt. eigenvalues -- 3.36242 3.36958 3.38906 3.40091 3.46142 Alpha virt. eigenvalues -- 3.47569 3.48453 3.49229 3.50128 3.51912 Alpha virt. eigenvalues -- 3.53147 3.58069 3.59367 3.78587 3.79617 Alpha virt. eigenvalues -- 3.84094 3.96344 4.04515 4.06495 4.07519 Alpha virt. eigenvalues -- 4.10810 4.12172 4.13792 4.16054 4.16599 Alpha virt. eigenvalues -- 4.19252 4.23815 4.26778 4.28378 4.31669 Alpha virt. eigenvalues -- 4.34901 4.39317 4.41389 4.43176 4.44814 Alpha virt. eigenvalues -- 4.46798 4.48813 4.54323 4.64528 4.65623 Alpha virt. eigenvalues -- 4.69551 4.76281 4.88000 4.91592 5.32555 Alpha virt. eigenvalues -- 5.76233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.287486 -0.000067 0.000000 -0.000456 -0.000012 -0.000004 2 F -0.000067 9.101012 0.000000 0.000018 -0.000027 -0.000001 3 F 0.000000 0.000000 9.087480 0.000000 -0.000000 -0.000000 4 O -0.000456 0.000018 0.000000 8.235536 -0.003951 0.002982 5 N -0.000012 -0.000027 -0.000000 -0.003951 6.736876 0.287500 6 N -0.000004 -0.000001 -0.000000 0.002982 0.287500 6.794296 7 N -0.000000 -0.000000 0.000000 -0.000105 -0.076612 -0.067114 8 N -0.081605 -0.000000 0.000000 -0.018340 -0.000028 -0.000042 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000508 -0.118104 0.466833 11 C 0.000000 0.000030 -0.000002 0.001178 0.373986 -0.106725 12 C 0.001521 -0.006683 0.000000 -0.059531 0.244866 -0.055332 13 C 0.001204 0.001696 -0.000033 0.232240 -0.055606 -0.002846 14 C -0.057900 -0.007737 0.000000 -0.047298 0.004194 -0.000012 15 C 0.001036 -0.000110 -0.000000 -0.006430 -0.000103 0.000000 16 C 0.310190 0.000279 -0.000000 -0.010856 0.000051 -0.000050 17 C 0.312636 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084197 0.000000 0.000000 0.000540 -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 0.000106 0.000000 -0.000007 21 C 0.000245 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 -0.000000 -0.000000 -0.000143 0.000000 0.000005 26 C -0.000236 -0.060713 0.003590 -0.051119 -0.004851 0.000071 27 C 0.000004 0.002899 -0.038046 -0.008949 0.000717 0.000045 28 C 0.000000 -0.000062 0.287260 0.000756 -0.000014 0.000002 29 C 0.000000 0.002931 -0.043153 -0.000007 0.000019 0.000000 30 C -0.000001 -0.042581 0.003324 -0.000063 -0.000001 0.000001 31 C -0.000026 0.279055 0.000111 0.003087 -0.001200 -0.000014 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005491 -0.048666 33 H -0.000000 -0.000142 -0.000001 0.000042 -0.043462 0.003106 34 H 0.001011 0.000002 0.000000 0.284082 -0.000792 0.003337 35 H -0.001885 0.016496 -0.000000 0.003412 0.000001 -0.000002 36 H -0.028358 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 0.000035 -0.000000 0.000000 0.000175 0.000000 -0.000007 41 H 0.000001 -0.000014 -0.000771 0.015755 -0.000079 0.000016 42 H -0.000000 -0.000018 -0.000917 0.000000 0.000000 0.000000 43 H 0.000000 0.000061 -0.000017 0.000000 0.000000 0.000000 44 H 0.000131 0.014586 -0.000000 0.003251 -0.032562 0.002940 45 H -0.001083 0.000123 -0.000000 -0.002091 -0.033490 0.005446 46 H 0.000120 -0.000005 0.000000 0.012402 -0.000002 -0.000001 47 H 0.002361 -0.000002 0.000000 0.000183 0.000001 0.000000 48 H -0.000240 0.000065 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081605 -0.000000 -0.000000 0.000000 0.001521 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006683 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000105 -0.018340 -0.000000 0.000508 0.001178 -0.059531 5 N -0.076612 -0.000028 -0.000000 -0.118104 0.373986 0.244866 6 N -0.067114 -0.000042 -0.000000 0.466833 -0.106725 -0.055332 7 N 6.761804 0.000000 0.000000 0.452782 0.507033 0.006165 8 N 0.000000 6.968799 -0.000000 0.000001 -0.000005 -0.005898 9 N 0.000000 -0.000000 6.736378 -0.000000 -0.000000 0.000000 10 C 0.452782 0.000001 -0.000000 4.721452 -0.126701 0.009043 11 C 0.507033 -0.000005 -0.000000 -0.126701 4.716214 -0.039006 12 C 0.006165 -0.005898 0.000000 0.009043 -0.039006 5.091119 13 C 0.000027 -0.002787 0.000000 0.000351 -0.004860 0.333394 14 C -0.000001 -0.062011 0.000000 0.000006 0.000166 -0.072108 15 C 0.000000 -0.005112 -0.000000 -0.000000 -0.000001 0.005320 16 C -0.000000 0.403153 0.000000 0.000002 -0.000012 -0.007681 17 C 0.000000 -0.102972 -0.000000 0.000000 0.000000 -0.000098 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-0.000026 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000040 -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 0.005351 -0.009247 0.005496 -0.001885 0.000042 0.008237 27 C 0.000207 -0.000054 -0.000098 0.000451 0.000012 0.000157 28 C 0.002796 0.000007 0.000001 0.000001 0.000001 -0.000095 29 C -0.027649 -0.000011 -0.000000 -0.000001 -0.000000 -0.000019 30 C 0.367856 0.000149 0.000000 0.000004 0.000000 -0.000081 31 C -0.030185 -0.000557 0.000151 0.000047 0.000070 0.001244 32 H 0.000000 0.000005 -0.000018 -0.000000 -0.000000 -0.000000 33 H 0.000022 0.000701 -0.000115 -0.000000 0.000000 0.000000 34 H -0.000000 0.000106 0.002422 -0.000112 -0.000043 -0.000033 35 H 0.000003 0.000724 0.000177 0.004738 -0.003112 -0.003288 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 -0.000012 42 H -0.004915 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.515467 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.524808 -0.020256 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020256 0.514531 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.538934 -0.026379 -0.025117 47 H -0.000000 -0.000001 -0.000003 -0.026379 0.550173 -0.025794 48 H -0.000001 -0.000006 -0.000003 -0.025117 -0.025794 0.543422 Mulliken charges: 1 1 S 0.334787 2 F -0.301087 3 F -0.298825 4 O -0.586919 5 N -0.282806 6 N -0.285761 7 N -0.512185 8 N -0.527490 9 N -0.525733 10 C 0.183864 11 C 0.274569 12 C -0.119735 13 C 0.242443 14 C -0.170227 15 C -0.376995 16 C 0.060425 17 C -0.396574 18 C 0.270761 19 C 0.279249 20 C 0.061318 21 C -0.153727 22 C -0.115275 23 C 0.044117 24 C -0.111583 25 C -0.142052 26 C -0.049635 27 C -0.181676 28 C 0.357761 29 C -0.186559 30 C -0.181107 31 C 0.328293 32 H 0.158598 33 H 0.180438 34 H 0.353498 35 H 0.167548 36 H 0.202832 37 H 0.157174 38 H 0.171880 39 H 0.172205 40 H 0.167527 41 H 0.180306 42 H 0.169046 43 H 0.171119 44 H 0.178394 45 H 0.182075 46 H 0.156076 47 H 0.147950 48 H 0.151699 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.334787 2 F -0.301087 3 F -0.298825 4 O -0.233421 5 N -0.282806 6 N -0.285761 7 N -0.512185 8 N -0.527490 9 N -0.525733 10 C 0.342461 11 C 0.455007 12 C 0.240733 13 C 0.242443 14 C -0.002679 15 C 0.078730 16 C 0.060425 17 C -0.193742 18 C 0.270761 19 C 0.279249 20 C 0.061318 21 C 0.003447 22 C 0.056605 23 C 0.044117 24 C 0.060622 25 C 0.025475 26 C -0.049635 27 C -0.001370 28 C 0.357761 29 C -0.017513 30 C -0.009987 31 C 0.328293 Electronic spatial extent (au): = 99687.5392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4564 Y= 0.7872 Z= -2.9849 Tot= 10.9025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6741 YY= -188.4081 ZZ= -226.2445 XY= -85.8132 XZ= -80.0362 YZ= -6.9595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7681 YY= 16.0342 ZZ= -21.8023 XY= -85.8132 XZ= -80.0362 YZ= -6.9595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.1074 YYY= -4930.8132 ZZZ= -3784.4490 XYY= -893.1091 XXY= -1660.0867 XXZ= -1194.7961 XZZ= -900.0071 YZZ= -1537.1034 YYZ= -1179.1435 XYZ= -502.6747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4146.0323 YYYY= -90242.9822 ZZZZ= -56854.0001 XXXY= -2130.0481 XXXZ= -2732.2428 YYYX= -10453.5759 YYYZ= -26573.1567 ZZZX= -11324.0184 ZZZY= -23547.3892 XXYY= -15918.0411 XXZZ= -10660.8890 YYZZ= -21318.3636 XXYZ= -8376.9948 YYXZ= -4488.0491 ZZXY= -4903.4923 N-N= 3.136216147762D+03 E-N=-1.047258193074D+04 KE= 1.781322084423D+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 0.000782004 -0.000487688 0.000448468 2 9 0.001148439 -0.000328097 -0.000509042 3 9 0.002384352 -0.000626544 -0.001201869 4 8 0.002625163 0.000156212 0.000562150 5 7 0.000989589 0.001393202 -0.001713375 6 7 0.000586217 0.001209005 -0.001091548 7 7 0.002138957 0.000018084 0.000930784 8 7 0.001738347 0.000147996 -0.000549398 9 7 0.000835684 -0.000418462 0.000686314 10 6 0.002322540 -0.000004122 0.001465784 11 6 -0.004330211 -0.001948565 -0.000065350 12 6 -0.002252319 -0.000662705 -0.000117944 13 6 -0.001695741 0.000443939 -0.000768448 14 6 -0.000028160 0.000412140 0.000068594 15 6 0.000203520 0.000154493 -0.000120186 16 6 -0.001424872 0.000378634 0.000301358 17 6 -0.000154850 -0.000017442 -0.000102328 18 6 -0.000403567 0.000255002 -0.000116676 19 6 -0.001292429 0.000705296 -0.001185981 20 6 -0.000297267 0.000010269 -0.000226657 21 6 -0.000668028 0.000482345 0.000737563 22 6 -0.000084203 -0.000048467 0.001267014 23 6 -0.000236965 0.000123106 -0.000142673 24 6 0.001348816 -0.000513358 -0.000619711 25 6 0.000398477 -0.000059447 -0.000317286 26 6 -0.000137490 0.000172929 0.000436863 27 6 0.000513080 0.000161339 -0.000273275 28 6 -0.002870018 0.000701451 0.001578027 29 6 0.000417982 -0.000080757 -0.000310840 30 6 -0.000168663 0.000033134 0.000008849 31 6 -0.000868284 0.000275017 0.000332400 32 1 0.000306425 0.000011622 0.000194208 33 1 -0.000213968 -0.000023367 0.000338125 34 1 -0.001361305 -0.001331379 0.000574512 35 1 0.000290791 -0.000309031 0.000146920 36 1 -0.000309767 0.000161451 0.000060234 37 1 0.000182755 -0.000304843 0.000154361 38 1 -0.000452054 0.000187673 -0.000110666 39 1 -0.000129901 0.000022686 -0.000381170 40 1 0.000305386 -0.000243388 0.000056572 41 1 -0.000000826 -0.000197989 -0.000357219 42 1 -0.000300628 0.000126159 -0.000056294 43 1 0.000190852 0.000004524 -0.000173852 44 1 0.000408641 -0.000218774 0.000438321 45 1 -0.000377238 0.000156199 -0.000308400 46 1 -0.000030626 -0.000340394 0.000053707 47 1 0.000160431 0.000296484 0.000045540 48 1 -0.000189068 -0.000035571 -0.000066478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004330211 RMS 0.000864351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679487 RMS 0.000562785 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=-5.25346125D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04724051 RMS(Int)= 0.00044143 Iteration 2 RMS(Cart)= 0.00076761 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00041 0.00000 -0.00131 -0.00131 3.28503 R2 3.24382 -0.00065 0.00000 -0.00201 -0.00201 3.24180 R3 2.56616 -0.00129 0.00000 -0.00241 -0.00241 2.56375 R4 2.53480 0.00273 0.00000 0.00479 0.00479 2.53959 R5 2.64697 0.00189 0.00000 0.00416 0.00416 2.65113 R6 1.84223 0.00124 0.00000 0.00237 0.00237 1.84461 R7 2.54866 0.00137 0.00000 0.00222 0.00222 2.55088 R8 2.54755 -0.00231 0.00000 -0.00436 -0.00436 2.54319 R9 2.71774 0.00190 0.00000 0.00476 0.00476 2.72250 R10 2.49635 0.00028 0.00000 0.00050 0.00050 2.49685 R11 2.56604 0.00019 0.00000 0.00064 0.00064 2.56668 R12 2.49023 0.00368 0.00000 0.00599 0.00599 2.49622 R13 2.46123 0.00061 0.00000 0.00097 0.00097 2.46220 R14 2.59958 0.00037 0.00000 0.00081 0.00081 2.60039 R15 2.19699 0.00116 0.00000 0.00092 0.00092 2.19791 R16 2.04303 0.00036 0.00000 0.00101 0.00101 2.04404 R17 2.04273 -0.00015 0.00000 -0.00040 -0.00040 2.04232 R18 2.93835 -0.00002 0.00000 -0.00007 -0.00007 2.93828 R19 2.06259 -0.00056 0.00000 -0.00160 -0.00160 2.06098 R20 2.06294 -0.00028 0.00000 -0.00081 -0.00081 2.06213 R21 2.95482 -0.00076 0.00000 -0.00285 -0.00285 2.95197 R22 2.87260 0.00060 0.00000 0.00197 0.00197 2.87457 R23 2.89666 -0.00001 0.00000 -0.00005 -0.00005 2.89661 R24 2.83740 -0.00016 0.00000 -0.00049 -0.00049 2.83691 R25 2.06714 -0.00044 0.00000 -0.00127 -0.00127 2.06587 R26 2.06362 0.00017 0.00000 0.00048 0.00048 2.06411 R27 2.06616 -0.00029 0.00000 -0.00084 -0.00084 2.06532 R28 2.06578 0.00005 0.00000 0.00014 0.00014 2.06592 R29 2.59151 0.00019 0.00000 0.00037 0.00036 2.59188 R30 2.04241 0.00018 0.00000 0.00049 0.00049 2.04290 R31 2.77206 -0.00008 0.00000 -0.00023 -0.00023 2.77183 R32 2.70247 -0.00073 0.00000 -0.00178 -0.00178 2.70069 R33 2.64938 0.00092 0.00000 0.00202 0.00202 2.65140 R34 2.64890 0.00104 0.00000 0.00230 0.00230 2.65119 R35 2.61866 -0.00011 0.00000 -0.00022 -0.00022 2.61843 R36 2.05211 -0.00021 0.00000 -0.00061 -0.00061 2.05150 R37 2.64961 0.00086 0.00000 0.00191 0.00191 2.65153 R38 2.05093 -0.00005 0.00000 -0.00013 -0.00013 2.05080 R39 2.64792 0.00072 0.00000 0.00157 0.00157 2.64949 R40 2.62030 -0.00021 0.00000 -0.00045 -0.00045 2.61986 R41 2.05097 0.00003 0.00000 0.00007 0.00007 2.05105 R42 2.04992 -0.00002 0.00000 -0.00004 -0.00004 2.04988 R43 2.63509 0.00055 0.00000 0.00119 0.00119 2.63629 R44 2.63868 0.00013 0.00000 0.00031 0.00031 2.63899 R45 2.62289 -0.00008 0.00000 -0.00017 -0.00017 2.62271 R46 2.04656 -0.00004 0.00000 -0.00011 -0.00011 2.04645 R47 2.62372 -0.00009 0.00000 -0.00022 -0.00023 2.62349 R48 2.63003 -0.00012 0.00000 -0.00028 -0.00028 2.62975 R49 2.04972 0.00006 0.00000 0.00016 0.00016 2.04988 R50 2.61955 0.00024 0.00000 0.00052 0.00052 2.62006 R51 2.05045 -0.00007 0.00000 -0.00020 -0.00020 2.05025 A1 1.56259 0.00024 0.00000 0.00058 0.00059 1.56318 A2 1.86042 -0.00120 0.00000 -0.00746 -0.00746 1.85296 A3 1.91552 -0.00046 0.00000 -0.00248 -0.00249 1.91303 A4 2.10058 0.00142 0.00000 0.00617 0.00617 2.10675 A5 2.26117 -0.00096 0.00000 -0.00338 -0.00338 2.25778 A6 1.78255 0.00190 0.00000 0.00713 0.00713 1.78968 A7 1.78328 0.00076 0.00000 0.00449 0.00449 1.78776 A8 1.96359 -0.00080 0.00000 -0.00279 -0.00279 1.96080 A9 2.01515 -0.00196 0.00000 -0.00807 -0.00806 2.00709 A10 2.11981 0.00097 0.00000 0.00398 0.00398 2.12379 A11 2.14820 0.00099 0.00000 0.00409 0.00409 2.15228 A12 1.92817 -0.00024 0.00000 -0.00102 -0.00103 1.92714 A13 2.14363 -0.00016 0.00000 -0.00123 -0.00123 2.14239 A14 2.21139 0.00040 0.00000 0.00224 0.00224 2.21363 A15 1.94110 -0.00057 0.00000 -0.00219 -0.00219 1.93891 A16 1.91278 -0.00017 0.00000 -0.00323 -0.00323 1.90955 A17 1.85838 0.00057 0.00000 0.00565 0.00565 1.86403 A18 1.93055 0.00046 0.00000 0.00182 0.00181 1.93237 A19 1.91935 -0.00001 0.00000 0.00070 0.00070 1.92005 A20 1.89994 -0.00028 0.00000 -0.00267 -0.00267 1.89727 A21 1.92148 0.00012 0.00000 -0.00208 -0.00211 1.91936 A22 1.92890 -0.00061 0.00000 -0.00678 -0.00681 1.92208 A23 1.86861 0.00038 0.00000 0.00610 0.00611 1.87472 A24 1.91484 -0.00025 0.00000 -0.00397 -0.00400 1.91084 A25 1.89900 -0.00019 0.00000 0.00137 0.00138 1.90038 A26 1.93038 0.00056 0.00000 0.00571 0.00572 1.93610 A27 1.93621 0.00043 0.00000 0.00091 0.00089 1.93710 A28 1.91501 -0.00119 0.00000 -0.00945 -0.00945 1.90557 A29 1.89021 0.00038 0.00000 0.00467 0.00468 1.89489 A30 1.91551 0.00047 0.00000 0.00071 0.00070 1.91620 A31 1.91164 -0.00037 0.00000 0.00051 0.00050 1.91214 A32 1.89462 0.00027 0.00000 0.00275 0.00276 1.89738 A33 1.91638 0.00036 0.00000 0.00289 0.00289 1.91927 A34 1.93361 -0.00039 0.00000 -0.00340 -0.00340 1.93021 A35 1.92708 0.00010 0.00000 0.00094 0.00093 1.92801 A36 1.89999 -0.00006 0.00000 -0.00103 -0.00103 1.89896 A37 1.89182 -0.00001 0.00000 0.00188 0.00187 1.89369 A38 1.89416 0.00001 0.00000 -0.00123 -0.00123 1.89293 A39 1.98109 0.00030 0.00000 0.00131 0.00130 1.98238 A40 2.14705 0.00093 0.00000 0.00365 0.00363 2.15068 A41 2.15505 -0.00123 0.00000 -0.00497 -0.00498 2.15006 A42 1.92694 -0.00015 0.00000 -0.00085 -0.00085 1.92609 A43 2.11199 -0.00022 0.00000 -0.00138 -0.00138 2.11061 A44 2.24383 0.00037 0.00000 0.00234 0.00234 2.24617 A45 1.99046 0.00041 0.00000 0.00176 0.00176 1.99222 A46 2.08318 -0.00021 0.00000 -0.00088 -0.00088 2.08230 A47 2.20946 -0.00020 0.00000 -0.00085 -0.00085 2.20860 A48 2.11744 -0.00026 0.00000 -0.00109 -0.00109 2.11635 A49 2.08919 -0.00015 0.00000 -0.00063 -0.00063 2.08856 A50 2.07655 0.00041 0.00000 0.00173 0.00173 2.07828 A51 2.10785 -0.00026 0.00000 -0.00103 -0.00103 2.10682 A52 2.09504 0.00041 0.00000 0.00231 0.00231 2.09734 A53 2.08006 -0.00015 0.00000 -0.00122 -0.00122 2.07884 A54 2.09101 -0.00046 0.00000 -0.00191 -0.00190 2.08911 A55 2.10481 -0.00028 0.00000 -0.00221 -0.00221 2.10260 A56 2.08731 0.00074 0.00000 0.00412 0.00412 2.09144 A57 2.09369 -0.00035 0.00000 -0.00146 -0.00146 2.09222 A58 2.09723 -0.00063 0.00000 -0.00257 -0.00257 2.09466 A59 2.09226 0.00098 0.00000 0.00403 0.00403 2.09630 A60 2.09213 -0.00069 0.00000 -0.00301 -0.00301 2.08912 A61 2.08765 0.00075 0.00000 0.00405 0.00405 2.09169 A62 2.10341 -0.00006 0.00000 -0.00103 -0.00104 2.10237 A63 2.10649 0.00002 0.00000 0.00020 0.00020 2.10669 A64 2.07896 0.00038 0.00000 0.00236 0.00236 2.08132 A65 2.09772 -0.00041 0.00000 -0.00256 -0.00256 2.09515 A66 2.09785 0.00060 0.00000 0.00238 0.00238 2.10023 A67 2.13706 -0.00009 0.00000 -0.00040 -0.00040 2.13667 A68 2.04738 -0.00051 0.00000 -0.00186 -0.00186 2.04552 A69 2.09471 0.00002 0.00000 0.00015 0.00015 2.09486 A70 2.08446 0.00028 0.00000 0.00177 0.00176 2.08623 A71 2.10392 -0.00030 0.00000 -0.00185 -0.00185 2.10207 A72 2.07437 -0.00047 0.00000 -0.00184 -0.00184 2.07253 A73 2.07677 0.00008 0.00000 0.00034 0.00034 2.07711 A74 2.13204 0.00039 0.00000 0.00150 0.00150 2.13354 A75 2.06618 -0.00028 0.00000 -0.00135 -0.00135 2.06483 A76 2.09500 0.00047 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-0.00166 -0.00166 0.01235 D29 -3.14046 0.00002 0.00000 0.00042 0.00043 -3.14003 D30 0.88130 0.00076 0.00000 0.05773 0.05773 0.93903 D31 3.00776 -0.00008 0.00000 0.04532 0.04532 3.05308 D32 -1.16145 0.00035 0.00000 0.05074 0.05074 -1.11070 D33 3.01113 0.00048 0.00000 0.05336 0.05336 3.06449 D34 -1.14560 -0.00036 0.00000 0.04096 0.04096 -1.10464 D35 0.96838 0.00006 0.00000 0.04638 0.04638 1.01476 D36 -1.17290 0.00042 0.00000 0.05165 0.05165 -1.12125 D37 0.95356 -0.00042 0.00000 0.03925 0.03925 0.99280 D38 3.06754 0.00000 0.00000 0.04467 0.04467 3.11221 D39 -1.02053 -0.00034 0.00000 -0.01802 -0.01801 -1.03854 D40 1.09888 -0.00026 0.00000 -0.02284 -0.02282 1.07606 D41 -3.11900 -0.00038 0.00000 -0.02217 -0.02216 -3.14116 D42 3.14064 0.00007 0.00000 -0.00839 -0.00840 3.13223 D43 -1.02313 0.00015 0.00000 -0.01321 -0.01322 -1.03635 D44 1.04217 0.00002 0.00000 -0.01254 -0.01255 1.02962 D45 1.04568 0.00010 0.00000 -0.01115 -0.01115 1.03452 D46 -3.11809 0.00018 0.00000 -0.01597 -0.01597 -3.13406 D47 -1.05279 0.00006 0.00000 -0.01529 -0.01530 -1.06809 D48 -0.04909 -0.00002 0.00000 0.01960 0.01961 -0.02948 D49 3.13921 -0.00006 0.00000 0.01639 0.01640 -3.12757 D50 2.02708 0.00023 0.00000 0.02128 0.02128 2.04836 D51 -1.06780 0.00019 0.00000 0.01808 0.01807 -1.04972 D52 -2.15167 0.00016 0.00000 0.02078 0.02077 -2.13090 D53 1.03663 0.00012 0.00000 0.01757 0.01757 1.05420 D54 0.99809 -0.00033 0.00000 0.00100 0.00100 0.99909 D55 3.09734 -0.00042 0.00000 -0.00058 -0.00058 3.09675 D56 -1.08689 -0.00060 0.00000 -0.00373 -0.00373 -1.09063 D57 -1.12103 0.00057 0.00000 0.01178 0.01179 -1.10925 D58 0.97821 0.00048 0.00000 0.01021 0.01021 0.98842 D59 3.07717 0.00030 0.00000 0.00706 0.00706 3.08422 D60 3.08377 0.00017 0.00000 0.00768 0.00768 3.09145 D61 -1.10017 0.00008 0.00000 0.00610 0.00610 -1.09407 D62 0.99879 -0.00010 0.00000 0.00295 0.00295 1.00174 D63 2.33916 0.00008 0.00000 0.02163 0.02163 2.36079 D64 -0.80060 0.00023 0.00000 0.03245 0.03244 -0.76816 D65 -1.81223 0.00015 0.00000 0.01709 0.01710 -1.79513 D66 1.33120 0.00030 0.00000 0.02791 0.02791 1.35911 D67 0.27659 0.00015 0.00000 0.01979 0.01979 0.29639 D68 -2.86317 0.00029 0.00000 0.03061 0.03060 -2.83257 D69 -0.01428 -0.00001 0.00000 -0.00026 -0.00026 -0.01455 D70 3.14128 -0.00005 0.00000 -0.00253 -0.00253 3.13875 D71 3.09600 0.00007 0.00000 0.00370 0.00371 3.09971 D72 -0.03162 0.00003 0.00000 0.00144 0.00144 -0.03018 D73 2.84878 0.00001 0.00000 0.00126 0.00126 2.85004 D74 -0.29227 0.00003 0.00000 0.00271 0.00271 -0.28956 D75 -0.30745 0.00005 0.00000 0.00365 0.00365 -0.30380 D76 2.83468 0.00007 0.00000 0.00510 0.00510 2.83978 D77 3.12862 0.00004 0.00000 0.00222 0.00222 3.13084 D78 -0.03686 0.00011 0.00000 0.00524 0.00525 -0.03162 D79 -0.01351 0.00002 0.00000 0.00078 0.00078 -0.01273 D80 3.10419 0.00008 0.00000 0.00381 0.00381 3.10800 D81 -3.13201 -0.00005 0.00000 -0.00240 -0.00240 -3.13441 D82 0.00313 -0.00007 0.00000 -0.00350 -0.00350 -0.00037 D83 0.01012 -0.00002 0.00000 -0.00099 -0.00098 0.00913 D84 -3.13794 -0.00005 0.00000 -0.00208 -0.00208 -3.14002 D85 0.00699 0.00001 0.00000 0.00030 0.00030 0.00729 D86 3.13735 0.00003 0.00000 0.00123 0.00122 3.13858 D87 -3.11091 -0.00007 0.00000 -0.00275 -0.00275 -3.11366 D88 0.01945 -0.00004 0.00000 -0.00182 -0.00182 0.01763 D89 3.14119 -0.00002 0.00000 -0.00105 -0.00105 3.14015 D90 0.00305 -0.00003 0.00000 -0.00119 -0.00119 0.00187 D91 0.01072 -0.00004 0.00000 -0.00193 -0.00193 0.00879 D92 -3.12742 -0.00004 0.00000 -0.00207 -0.00207 -3.12949 D93 3.13866 0.00002 0.00000 0.00084 0.00084 3.13950 D94 -0.00083 0.00005 0.00000 0.00221 0.00221 0.00138 D95 -0.00639 0.00002 0.00000 0.00098 0.00098 -0.00541 D96 3.13730 0.00005 0.00000 0.00235 0.00235 3.13965 D97 -0.00027 0.00000 0.00000 0.00011 0.00011 -0.00016 D98 -3.13534 0.00003 0.00000 0.00120 0.00120 -3.13414 D99 3.13920 -0.00003 0.00000 -0.00126 -0.00126 3.13794 D100 0.00414 -0.00000 0.00000 -0.00017 -0.00017 0.00396 D101 -3.09797 -0.00005 0.00000 -0.00299 -0.00300 -3.10097 D102 0.02883 0.00009 0.00000 0.00323 0.00323 0.03206 D103 -0.00074 -0.00001 0.00000 0.00008 0.00008 -0.00067 D104 3.12606 0.00013 0.00000 0.00630 0.00631 3.13237 D105 -0.03498 0.00009 0.00000 0.00440 0.00440 -0.03058 D106 3.09508 0.00007 0.00000 0.00300 0.00299 3.09808 D107 -3.13114 0.00003 0.00000 0.00118 0.00118 -3.12995 D108 -0.00107 0.00000 0.00000 -0.00023 -0.00022 -0.00130 D109 3.14142 -0.00002 0.00000 -0.00088 -0.00088 3.14055 D110 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 -0.00016 0.00000 -0.00720 -0.00719 0.00759 D112 -3.12440 -0.00014 0.00000 -0.00632 -0.00632 -3.13072 D113 -3.14104 0.00003 0.00000 0.00094 0.00094 -3.14010 D114 -0.00148 0.00004 0.00000 0.00152 0.00152 0.00004 D115 -0.00185 0.00000 0.00000 0.00006 0.00006 -0.00179 D116 3.13771 0.00001 0.00000 0.00064 0.00064 3.13835 D117 0.00003 -0.00001 0.00000 -0.00020 -0.00020 -0.00017 D118 3.14154 -0.00002 0.00000 -0.00067 -0.00067 3.14087 D119 -3.13950 -0.00002 0.00000 -0.00079 -0.00079 -3.14029 D120 0.00201 -0.00003 0.00000 -0.00127 -0.00127 0.00075 D121 3.13170 -0.00002 0.00000 -0.00110 -0.00111 3.13060 D122 0.00144 0.00001 0.00000 0.00029 0.00029 0.00173 D123 -0.00981 -0.00001 0.00000 -0.00064 -0.00064 -0.01045 D124 -3.14007 0.00002 0.00000 0.00075 0.00075 -3.13932 Item Value Threshold Converged? Maximum Force 0.003679 0.000002 NO RMS Force 0.000563 0.000001 NO Maximum Displacement 0.188238 0.000006 NO RMS Displacement 0.047263 0.000004 NO Predicted change in Energy=-2.727396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.020375 7.930433 6.683012 2 9 0 -2.006353 10.836669 2.839005 3 9 0 2.451974 9.479182 0.055365 4 8 0 1.012232 8.359192 4.493897 5 7 0 1.076878 11.110388 5.121465 6 7 0 2.075569 10.814595 5.980103 7 7 0 2.748127 12.379521 4.494862 8 7 0 -0.538129 7.364098 6.460358 9 7 0 3.862316 4.371084 11.907179 10 6 0 3.052143 11.602791 5.566796 11 6 0 1.498228 12.036238 4.240304 12 6 0 -0.161721 10.375206 5.152225 13 6 0 -0.108549 9.149198 4.197397 14 6 0 -1.415708 8.308633 4.355475 15 6 0 -1.405372 7.095973 3.417986 16 6 0 -1.537495 7.849200 5.779475 17 6 0 -2.213696 7.262756 8.041826 18 6 0 -0.894018 7.032444 7.747569 19 6 0 3.053007 4.824102 11.205357 20 6 0 0.117443 6.473086 8.650641 21 6 0 -0.083549 6.441827 10.038878 22 6 0 0.874122 5.899221 10.880529 23 6 0 2.061903 5.383032 10.340630 24 6 0 2.278801 5.418622 8.955916 25 6 0 1.311845 5.960059 8.122933 26 6 0 0.049201 9.644924 2.767962 27 6 0 1.186228 9.316001 2.029598 28 6 0 1.346205 9.811435 0.743065 29 6 0 0.405676 10.639962 0.146153 30 6 0 -0.732959 10.976135 0.872142 31 6 0 -0.890398 10.477458 2.156220 32 1 0 4.014320 11.621955 6.060593 33 1 0 0.867603 12.423445 3.452647 34 1 0 0.826305 7.935319 5.353304 35 1 0 -2.270927 8.947060 4.118580 36 1 0 -2.747401 7.057433 8.959261 37 1 0 -0.987384 6.862212 10.468884 38 1 0 0.715816 5.879596 11.953980 39 1 0 3.199927 5.019766 8.543044 40 1 0 1.470819 5.984148 7.050166 41 1 0 1.943481 8.679744 2.470610 42 1 0 0.565993 11.010720 -0.860584 43 1 0 -1.500533 11.620330 0.456271 44 1 0 -0.983960 11.038971 4.882404 45 1 0 -0.304802 10.041215 6.181190 46 1 0 -0.525215 6.479828 3.614862 47 1 0 -2.301343 6.487896 3.566151 48 1 0 -1.375632 7.419913 2.374269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924514 0.000000 3 F 8.733323 5.428453 0.000000 4 O 4.608468 4.241275 4.798729 0.000000 5 N 5.416459 3.845889 5.497007 2.822605 0.000000 6 N 5.897552 5.150638 6.085025 3.060800 1.349865 7 N 7.606445 5.265675 5.311196 4.379084 2.190069 8 N 2.555749 5.227679 7.378227 2.694587 4.293666 9 N 9.345176 12.588759 12.982574 8.887335 9.961064 10 C 7.183844 5.797944 5.936816 3.979105 2.083854 11 C 6.575882 3.960390 4.996187 3.717683 1.345800 12 C 4.061050 2.994428 5.797607 2.424021 1.440683 13 C 4.017761 2.880008 4.880737 1.402916 2.470912 14 C 2.852265 3.006578 5.900856 2.432408 3.827474 15 C 3.736971 3.832650 5.644999 2.932254 5.017861 16 C 1.738364 4.217957 7.165063 2.900674 4.231225 17 C 1.715489 6.315473 9.511287 4.919002 5.844712 18 C 2.541862 6.308995 8.737974 3.997553 5.235502 19 C 8.184551 11.477976 12.097658 7.855273 8.968624 20 C 3.980116 7.571425 9.400288 4.651511 5.905943 21 C 4.701354 8.651588 10.738944 5.968570 6.879171 22 C 6.075531 9.866187 11.510426 6.845407 7.769439 23 C 6.759953 10.127548 11.077782 6.644066 7.811053 24 C 6.289400 9.226829 9.784577 5.491882 6.967340 25 C 4.972311 7.919070 8.875234 4.360678 5.965728 26 C 5.262071 2.377100 3.627529 2.357836 2.956803 27 C 6.424139 3.627691 2.350816 2.649251 3.576510 28 C 7.608427 4.084570 1.343893 4.035999 4.574953 29 C 7.861927 3.620500 2.354356 4.946989 5.042375 30 C 6.948006 2.347239 3.612726 4.796998 4.620637 31 C 5.613910 1.356681 4.072051 3.683991 3.614341 32 H 7.968794 6.873413 6.564691 4.702413 3.126056 33 H 6.763046 3.339766 4.766597 4.198009 2.133746 34 H 4.070024 4.771109 5.752779 0.976123 3.193367 35 H 2.858586 2.297375 6.252892 3.356425 4.110179 36 H 2.453152 7.231135 10.591399 5.980710 6.766109 37 H 4.427977 8.663121 11.274710 6.476101 7.134638 38 H 6.778507 10.726861 12.551825 7.866962 8.612480 39 H 7.115044 9.668390 9.616991 5.686243 7.301384 40 H 4.908528 7.305584 7.880683 3.519325 5.491212 41 H 6.553294 4.515443 2.594431 2.250260 3.699468 42 H 8.902586 4.509347 2.596439 5.991677 6.004652 43 H 7.395780 2.558788 4.513042 5.766405 5.354169 44 H 4.129428 2.293838 6.126899 3.364065 2.075887 45 H 3.475854 3.833826 6.741026 2.722267 2.043328 46 H 4.212317 4.666667 5.525378 2.582335 5.126269 47 H 3.508951 4.419003 6.623249 3.916917 5.932858 48 H 4.640159 3.505426 4.926304 3.328208 5.213588 6 7 8 9 10 6 N 0.000000 7 N 2.259927 0.000000 8 N 4.355225 6.310081 0.000000 9 N 8.935408 10.968998 7.615110 0.000000 10 C 1.321276 1.358226 5.626279 9.651654 0.000000 11 C 2.202870 1.320944 5.559161 11.096147 2.088566 12 C 2.425678 3.593970 3.304492 9.893016 3.465221 13 C 3.274441 4.322508 2.914123 9.901459 4.229107 14 C 4.594375 5.824868 2.468365 10.019484 5.681590 15 C 5.701714 6.806401 3.174907 10.355673 6.693148 16 C 4.678466 6.367149 1.302942 8.877162 5.932912 17 C 5.938355 7.961277 2.306260 7.760195 7.258838 18 C 5.123187 7.241309 1.376068 6.856231 6.419970 19 C 8.009037 10.109800 6.470151 1.163082 8.817255 20 C 5.460286 7.686154 2.453776 5.389576 6.666065 21 C 6.344804 8.602947 3.723309 4.832016 7.514494 22 C 7.044044 9.288861 4.866028 3.509774 8.093840 23 C 6.965361 9.143017 5.073588 2.592220 7.902876 24 C 6.165492 8.281026 4.236482 3.509246 7.094233 25 C 5.361112 7.512344 2.856202 4.832210 6.434508 26 C 3.973934 4.212411 4.379602 11.219560 4.548007 27 C 4.317778 4.231100 5.139549 11.365750 4.606823 28 C 5.381902 4.757776 6.498277 12.671451 5.421029 29 C 6.070751 5.236832 7.175739 13.768403 6.108534 30 C 5.831397 5.216469 6.656796 13.657060 6.062959 31 C 4.851052 4.725035 5.323787 12.448185 5.333107 32 H 2.101681 2.151433 6.246115 9.315622 1.081660 33 H 3.230421 2.150468 6.051397 12.053545 3.148859 34 H 3.200588 4.917443 1.847578 8.054465 4.295378 35 H 5.083797 6.092149 3.315462 10.918723 6.122525 36 H 6.800932 8.857556 3.349544 7.719782 8.111954 37 H 6.719536 8.948949 4.064726 5.638617 7.925990 38 H 7.867042 10.100384 5.827178 3.489736 8.888729 39 H 6.435284 8.411771 4.879194 3.489549 7.226071 40 H 4.984373 7.004420 2.507590 5.649054 6.022468 41 H 4.109937 4.293414 4.879283 10.549660 4.399967 42 H 7.008016 5.942737 8.253068 14.763681 6.916842 43 H 6.629513 5.910812 7.422317 14.575150 6.844313 44 H 3.258222 3.984437 4.024101 10.830261 4.132361 45 H 2.510920 4.199019 2.701727 9.072056 3.753009 46 H 5.581097 6.804083 2.979756 9.615599 6.546165 47 H 6.610964 7.814787 3.500441 10.585099 7.669715 48 H 6.036282 6.789700 4.171409 11.296364 6.877055 11 12 13 14 15 11 C 0.000000 12 C 2.519138 0.000000 13 C 3.304326 1.554870 0.000000 14 C 4.732792 2.545195 1.562115 0.000000 15 C 5.789069 3.912496 2.550483 1.532821 0.000000 16 C 5.395919 2.943960 2.496968 1.501228 2.482225 17 C 7.142554 4.716752 4.771787 3.914055 4.696925 18 C 6.562141 4.294896 4.207295 3.661573 4.360139 19 C 10.146143 8.819844 8.821191 8.890009 9.256441 20 C 7.232309 5.248179 5.200387 4.916119 5.485219 21 C 8.211145 6.273512 6.438430 6.128676 6.783166 22 C 9.063392 7.343084 7.496149 7.322903 7.894166 23 C 9.044161 7.535639 7.525568 7.514984 7.929638 24 C 8.163280 6.707604 6.500781 6.570055 6.859687 25 C 7.213148 5.521778 5.253377 5.210479 5.550685 26 C 3.160040 2.502501 1.521155 2.540046 3.005905 27 C 3.519127 3.562258 2.530538 3.632433 3.684092 28 C 4.147715 4.693865 3.806215 4.789163 4.701075 29 C 4.461538 5.045076 4.347341 5.144991 5.152149 30 C 4.176904 4.359649 3.845114 4.440194 4.689256 31 C 3.532525 3.085040 2.557727 3.133126 3.645777 32 H 3.133018 4.451835 5.155975 6.585646 7.539294 33 H 1.080750 2.853657 3.496888 4.791690 5.792200 34 H 4.302067 2.640015 1.919264 2.482267 3.070886 35 H 4.874871 2.748959 2.173235 1.093210 2.160218 36 H 8.067367 5.673348 5.832184 4.953156 5.701602 37 H 8.470184 6.425707 6.733068 6.296774 7.067144 38 H 9.900364 8.200272 8.457805 8.257172 8.879314 39 H 8.404774 7.174892 6.847107 7.046734 7.196224 40 H 6.672621 5.054578 4.544254 4.582208 4.764595 41 H 3.820487 3.807563 2.722684 3.869702 3.823698 42 H 5.285812 6.089936 5.431707 6.199652 6.125168 43 H 4.846076 5.039319 4.694692 5.116476 5.408384 44 H 2.751016 1.090625 2.192446 2.814037 4.227214 45 H 3.316334 1.091234 2.183952 2.751215 4.185810 46 H 5.946359 4.203520 2.763782 2.164720 1.092277 47 H 6.758352 4.712196 3.505616 2.173123 1.092921 48 H 5.749053 4.233719 2.814200 2.171776 1.093237 16 17 18 19 20 16 C 0.000000 17 C 2.432982 0.000000 18 C 2.225881 1.371562 0.000000 19 C 7.724256 6.610077 5.693161 0.000000 20 C 3.588329 2.535437 1.466790 4.226495 0.000000 21 C 4.715630 3.033095 2.501157 3.716947 1.403060 22 C 5.969847 4.410451 3.771731 2.451313 2.423693 23 C 6.312035 5.205632 4.264034 1.429141 2.797357 24 C 5.528255 4.941550 3.759163 2.452108 2.424161 25 C 4.144803 3.759393 2.481278 3.717981 1.402950 26 C 3.848563 6.213621 5.701860 10.171176 6.683646 27 C 4.861250 7.205706 6.499019 10.385402 7.284413 28 C 6.126297 8.511203 7.861581 11.715213 8.670881 29 C 6.580165 8.978212 8.513807 12.772572 9.474821 30 C 5.874259 8.208907 7.927808 12.607791 9.028049 31 C 4.522660 6.835627 6.567444 11.375314 7.695989 32 H 6.718285 7.855959 6.928296 8.579250 6.957359 33 H 5.667658 7.562254 7.114250 11.073867 7.936539 34 H 2.403454 4.113648 3.083375 6.991738 3.676009 35 H 2.121743 4.269897 4.327956 9.775760 5.688975 36 H 3.493109 1.081057 2.214464 6.608891 2.940075 37 H 4.823622 2.748615 2.728233 4.584871 2.162885 38 H 6.861579 5.079382 4.649142 2.671510 3.409154 39 H 6.171400 5.881286 4.630770 2.673533 3.409607 40 H 3.760722 4.024162 2.679132 4.595067 2.152256 41 H 4.873970 7.094254 6.213799 9.612119 6.811500 42 H 7.649199 10.051210 9.594718 13.785732 10.547735 43 H 6.523748 8.777112 8.635947 13.508008 9.811201 44 H 3.359430 5.074840 4.926410 9.741736 6.021627 45 H 2.546730 3.850413 3.442879 7.983445 4.359818 46 H 2.754168 4.802286 4.185769 8.553404 5.076625 47 H 2.708397 4.543100 4.445374 9.476009 5.630522 48 H 3.435974 5.731340 5.408737 10.214657 6.520629 21 22 23 24 25 21 C 0.000000 22 C 1.385616 0.000000 23 C 2.411444 1.403127 0.000000 24 C 2.792929 2.430686 1.402049 0.000000 25 C 2.418692 2.792783 2.411166 1.386368 0.000000 26 C 7.946299 8.973547 8.919641 7.818154 6.621799 27 C 8.603591 9.492670 9.236249 8.022292 6.957504 28 C 9.990525 10.876417 10.594159 9.360420 8.324466 29 C 10.757773 11.743973 11.589036 10.410712 9.292560 30 C 10.247474 11.336912 11.346643 10.261777 9.050758 31 C 8.892335 10.009364 10.082352 9.048288 7.801183 32 H 7.710578 8.114328 7.813758 7.062314 6.604067 33 H 8.947786 9.886303 9.921596 9.019147 7.986507 34 H 5.001295 5.890518 5.737098 4.628426 3.436314 35 H 6.790490 8.056340 8.377925 7.519956 6.147625 36 H 2.939498 4.260065 5.276476 5.286626 4.287325 37 H 1.085609 2.135886 3.391544 3.878271 3.406438 38 H 2.150048 1.085239 2.159033 3.412302 3.877969 39 H 3.878271 3.412718 2.158326 1.085367 2.150696 40 H 3.399695 3.877491 3.396744 2.145819 1.084750 41 H 8.148362 8.921972 8.533437 7.266812 6.304317 42 H 11.836171 12.809219 12.624413 11.426677 10.332911 43 H 10.984129 12.125808 12.218649 11.179826 9.936088 44 H 6.966612 8.114616 8.429658 7.669904 6.447255 45 H 5.280748 6.374148 6.678390 5.978501 4.799974 46 H 6.439293 7.421938 7.289176 6.124992 4.895677 47 H 6.842289 7.995639 8.133400 7.153365 5.839350 48 H 7.834051 8.929186 8.912263 7.789617 6.511594 26 27 28 29 30 26 C 0.000000 27 C 1.395063 0.000000 28 C 2.410425 1.387881 0.000000 29 C 2.826845 2.430946 1.388293 0.000000 30 C 2.445001 2.789091 2.386652 1.391603 0.000000 31 C 1.396492 2.382728 2.728184 2.397203 1.386478 32 H 5.520167 5.437320 6.218755 6.997658 7.062136 33 H 2.976366 3.432608 3.793875 3.785114 3.363854 34 H 3.195408 3.617022 5.004438 5.882724 5.635484 35 H 2.773839 4.056092 5.022438 5.080383 4.125755 36 H 7.269682 8.282198 9.583737 10.022339 9.209544 37 H 8.253617 9.053575 10.427613 11.080198 10.444451 38 H 9.950126 10.513017 11.897115 12.735072 12.283355 39 H 8.041812 8.058387 9.340024 10.483426 10.478008 40 H 5.810297 6.032275 7.378562 8.395030 8.242849 41 H 2.146692 1.082935 2.149854 3.407404 3.871930 42 H 3.911370 3.407332 2.149118 1.084750 2.165828 43 H 3.412890 3.873496 3.385007 2.165854 1.084945 44 H 2.735262 3.977040 4.906184 4.952007 4.018601 45 H 3.454344 4.470439 5.687867 6.106140 5.407716 46 H 3.326414 3.672326 4.780066 5.495927 5.270906 47 H 4.016092 4.745769 5.685098 6.021959 5.464596 48 H 2.671296 3.205788 3.973488 4.301892 3.913583 31 32 33 34 35 31 C 0.000000 32 H 6.372618 0.000000 33 H 2.925433 4.164804 0.000000 34 H 4.430676 4.924935 4.874164 0.000000 35 H 2.845845 7.101466 4.730655 3.484396 0.000000 36 H 7.837500 8.657829 8.496184 5.152183 5.218229 37 H 9.065308 8.191778 9.143078 5.532648 6.805912 38 H 10.941498 8.864922 10.729290 6.914270 8.928800 39 H 9.343912 7.100331 9.282583 4.930413 8.057901 40 H 7.050950 6.263667 7.400714 2.664922 5.601224 41 H 3.370681 5.082614 4.017115 3.179965 4.533046 42 H 3.392130 7.756755 4.548705 6.938173 6.090885 43 H 2.137345 7.862698 3.902734 6.555487 4.599172 44 H 2.784984 5.168250 2.718320 3.623735 2.572120 45 H 4.090675 4.600881 3.807165 2.529742 3.052406 46 H 4.271070 7.282201 6.106787 2.639553 3.064062 47 H 4.460412 8.512838 6.729476 3.882156 2.520633 48 H 3.103479 7.765162 5.588412 3.740164 2.485227 36 37 38 39 40 36 H 0.000000 37 H 2.326957 0.000000 38 H 4.727527 2.464130 0.000000 39 H 6.300478 4.963571 4.306343 0.000000 40 H 4.752890 4.301324 4.962696 2.479623 0.000000 41 H 8.169386 8.710097 9.964051 7.200594 5.334978 42 H 11.092178 12.164701 13.804489 11.456760 9.416215 43 H 9.730136 11.097541 13.040918 11.448042 9.169238 44 H 5.965159 6.975247 8.917150 8.193657 6.022986 45 H 4.752569 5.381105 7.189286 6.563263 4.513063 46 H 5.816729 6.880220 8.452297 6.347869 4.003894 47 H 5.441413 7.036641 8.934705 7.562330 5.159586 48 H 6.736117 8.123088 9.925603 8.046753 5.659304 41 42 43 44 45 41 H 0.000000 42 H 4.292758 0.000000 43 H 4.956394 2.525126 0.000000 44 H 4.466836 5.948535 4.493938 0.000000 45 H 4.547174 7.161341 6.057894 1.773025 0.000000 46 H 3.499058 6.461372 6.111685 4.754250 4.395236 47 H 4.901320 6.947916 6.054298 4.917347 4.842590 48 H 3.551474 5.208462 4.619288 4.420603 4.744529 46 47 48 46 H 0.000000 47 H 1.776814 0.000000 48 H 1.773708 1.773747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0746301 0.0665190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3139.9070870061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3139.8524551549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.035606 -0.013726 0.017852 Rot= 1.000000 0.000547 0.000409 -0.000658 Ang= 0.11 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2056 1023. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2195 1146. Error on total polarization charges = 0.00850 SCF Done: E(RAPFD) = -1794.25880652 A.U. after 10 cycles NFock= 10 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 0.000822148 -0.000405193 -0.000444014 2 9 0.000021480 -0.000527948 -0.000060122 3 9 0.000689309 -0.000225361 -0.000362653 4 8 0.002630305 0.002327254 -0.003370612 5 7 0.002270555 0.000462856 0.000844289 6 7 -0.000370419 -0.001013784 0.000997365 7 7 0.000578243 0.001070983 -0.000593636 8 7 -0.001241318 -0.001179374 0.001402435 9 7 -0.000092363 -0.000142661 0.000129504 10 6 -0.002060172 -0.000017411 -0.001135593 11 6 0.000010094 -0.000212464 0.000470505 12 6 -0.000278766 -0.000053460 -0.000390139 13 6 0.000021122 0.000126944 0.000135102 14 6 0.000346229 0.000026740 -0.000529233 15 6 -0.000232263 -0.000026228 -0.000089468 16 6 -0.002318189 0.001029706 0.000155677 17 6 0.000406554 0.000014209 -0.000187503 18 6 0.000154986 -0.000235266 0.000764913 19 6 0.000322505 0.000232391 -0.000185244 20 6 0.000169066 -0.000085015 -0.000007192 21 6 -0.000112328 0.000077209 -0.000253602 22 6 0.000335366 -0.000176340 0.000060361 23 6 -0.000439748 0.000029731 0.000044654 24 6 0.000290512 -0.000166945 0.000193100 25 6 -0.000378478 0.000240024 0.000061300 26 6 -0.000100244 -0.000454540 0.000152423 27 6 -0.000106595 -0.000170911 0.000144207 28 6 -0.001093746 0.000387990 0.000731068 29 6 0.000412816 -0.000109188 -0.000234862 30 6 -0.000090496 -0.000031607 0.000130948 31 6 -0.000430948 -0.000103403 0.000153842 32 1 -0.000189039 -0.000052550 -0.000067865 33 1 0.000299576 0.000160095 -0.000005263 34 1 -0.000463123 -0.001129076 0.001692156 35 1 -0.000123992 0.000206801 -0.000183700 36 1 -0.000001652 0.000049093 -0.000090296 37 1 0.000016079 -0.000047839 -0.000011835 38 1 0.000000941 0.000000499 -0.000068595 39 1 -0.000079955 0.000028690 0.000031533 40 1 0.000088503 -0.000159126 0.000083892 41 1 0.000036999 -0.000060280 0.000065389 42 1 -0.000092705 0.000029152 0.000038764 43 1 0.000030009 0.000006997 -0.000034875 44 1 0.000307546 0.000282901 -0.000014365 45 1 0.000168445 0.000058352 -0.000196031 46 1 -0.000039306 0.000008149 -0.000017215 47 1 -0.000069801 -0.000095971 -0.000019878 48 1 -0.000023745 0.000025177 0.000070366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003370612 RMS 0.000662399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003367796 RMS 0.000622666 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= -8.36D-05 DEPred=-2.73D-04 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00215 0.00267 0.00331 0.00542 0.00780 Eigenvalues --- 0.01126 0.01204 0.01289 0.01372 0.01496 Eigenvalues --- 0.01691 0.01703 0.01722 0.01753 0.01802 Eigenvalues --- 0.02007 0.02061 0.02067 0.02127 0.02135 Eigenvalues --- 0.02165 0.02168 0.02170 0.02178 0.02199 Eigenvalues --- 0.02202 0.02204 0.02209 0.02218 0.02226 Eigenvalues --- 0.02232 0.02244 0.02245 0.02273 0.02363 Eigenvalues --- 0.02461 0.02515 0.02549 0.04351 0.04505 Eigenvalues --- 0.04670 0.05271 0.05408 0.05587 0.05641 Eigenvalues --- 0.05817 0.06619 0.07364 0.09376 0.12597 Eigenvalues --- 0.15333 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16335 Eigenvalues --- 0.17211 0.17423 0.19158 0.21972 0.22075 Eigenvalues --- 0.22382 0.22853 0.23370 0.23498 0.23645 Eigenvalues --- 0.23821 0.24207 0.24514 0.24677 0.24958 Eigenvalues --- 0.24986 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26104 0.27223 0.29159 0.29767 Eigenvalues --- 0.30758 0.31373 0.33118 0.34232 0.34414 Eigenvalues --- 0.34449 0.34563 0.34588 0.34619 0.35277 Eigenvalues --- 0.35347 0.35360 0.35390 0.35419 0.35433 Eigenvalues --- 0.35615 0.35712 0.35871 0.35892 0.36076 Eigenvalues --- 0.36993 0.39195 0.41000 0.41564 0.42321 Eigenvalues --- 0.42950 0.43018 0.44634 0.45334 0.45579 Eigenvalues --- 0.46555 0.46663 0.46853 0.46932 0.47496 Eigenvalues --- 0.47741 0.47869 0.48040 0.49146 0.51669 Eigenvalues --- 0.52318 0.53417 0.54297 0.56150 0.58999 Eigenvalues --- 0.61884 0.64112 1.25990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.80513860D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91802 0.08198 Iteration 1 RMS(Cart)= 0.06312771 RMS(Int)= 0.00060841 Iteration 2 RMS(Cart)= 0.00118162 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28503 -0.00080 0.00011 -0.00229 -0.00218 3.28285 R2 3.24180 0.00010 0.00017 -0.00131 -0.00115 3.24066 R3 2.56375 -0.00019 0.00020 -0.00185 -0.00166 2.56210 R4 2.53959 0.00081 -0.00039 0.00410 0.00371 2.54330 R5 2.65113 0.00070 -0.00034 0.00374 0.00339 2.65452 R6 1.84461 0.00207 -0.00019 0.00389 0.00369 1.84830 R7 2.55088 -0.00097 -0.00018 0.00051 0.00033 2.55121 R8 2.54319 0.00028 0.00036 -0.00270 -0.00234 2.54086 R9 2.72250 0.00066 -0.00039 0.00422 0.00383 2.72632 R10 2.49685 -0.00002 -0.00004 0.00031 0.00027 2.49712 R11 2.56668 0.00001 -0.00005 0.00045 0.00040 2.56707 R12 2.49622 -0.00068 -0.00049 0.00350 0.00301 2.49923 R13 2.46220 0.00114 -0.00008 0.00170 0.00162 2.46382 R14 2.60039 0.00026 -0.00007 0.00087 0.00080 2.60119 R15 2.19791 0.00007 -0.00008 0.00066 0.00059 2.19849 R16 2.04404 -0.00020 -0.00008 0.00038 0.00029 2.04434 R17 2.04232 -0.00011 0.00003 -0.00046 -0.00043 2.04189 R18 2.93828 0.00045 0.00001 0.00089 0.00090 2.93918 R19 2.06098 -0.00006 0.00013 -0.00119 -0.00106 2.05992 R20 2.06213 -0.00023 0.00007 -0.00093 -0.00086 2.06127 R21 2.95197 0.00234 0.00023 0.00307 0.00331 2.95528 R22 2.87457 -0.00117 -0.00016 -0.00085 -0.00101 2.87356 R23 2.89661 0.00010 0.00000 0.00016 0.00016 2.89677 R24 2.83691 0.00204 0.00004 0.00327 0.00331 2.84022 R25 2.06587 0.00026 0.00010 -0.00044 -0.00034 2.06553 R26 2.06411 -0.00004 -0.00004 0.00026 0.00022 2.06433 R27 2.06532 0.00011 0.00007 -0.00040 -0.00033 2.06499 R28 2.06592 -0.00006 -0.00001 -0.00001 -0.00002 2.06590 R29 2.59188 -0.00055 -0.00003 -0.00042 -0.00045 2.59142 R30 2.04290 -0.00008 -0.00004 0.00020 0.00016 2.04306 R31 2.77183 0.00020 0.00002 0.00015 0.00017 2.77200 R32 2.70069 0.00009 0.00015 -0.00110 -0.00095 2.69974 R33 2.65140 -0.00012 -0.00017 0.00124 0.00108 2.65248 R34 2.65119 -0.00012 -0.00019 0.00143 0.00124 2.65243 R35 2.61843 0.00020 0.00002 0.00009 0.00011 2.61854 R36 2.05150 -0.00004 0.00005 -0.00048 -0.00043 2.05108 R37 2.65153 -0.00028 -0.00016 0.00095 0.00080 2.65232 R38 2.05080 -0.00007 0.00001 -0.00020 -0.00019 2.05061 R39 2.64949 -0.00017 -0.00013 0.00086 0.00074 2.65022 R40 2.61986 0.00023 0.00004 -0.00003 0.00001 2.61987 R41 2.05105 -0.00009 -0.00001 -0.00010 -0.00010 2.05094 R42 2.04988 -0.00007 0.00000 -0.00015 -0.00014 2.04974 R43 2.63629 -0.00049 -0.00010 0.00019 0.00009 2.63638 R44 2.63899 -0.00027 -0.00003 -0.00014 -0.00016 2.63882 R45 2.62271 -0.00022 0.00001 -0.00038 -0.00037 2.62234 R46 2.04645 0.00009 0.00001 0.00007 0.00008 2.04653 R47 2.62349 -0.00007 0.00002 -0.00021 -0.00020 2.62330 R48 2.62975 0.00019 0.00002 0.00007 0.00009 2.62984 R49 2.04988 -0.00004 -0.00001 0.00004 0.00003 2.04991 R50 2.62006 -0.00003 -0.00004 0.00033 0.00028 2.62035 R51 2.05025 -0.00000 0.00002 -0.00014 -0.00012 2.05012 A1 1.56318 0.00076 -0.00005 0.00199 0.00194 1.56512 A2 1.85296 0.00009 0.00061 -0.00479 -0.00418 1.84878 A3 1.91303 0.00077 0.00020 0.00008 0.00028 1.91331 A4 2.10675 -0.00042 -0.00051 0.00346 0.00295 2.10970 A5 2.25778 -0.00034 0.00028 -0.00292 -0.00265 2.25514 A6 1.78968 -0.00144 -0.00058 0.00136 0.00077 1.79045 A7 1.78776 -0.00126 -0.00037 0.00006 -0.00030 1.78746 A8 1.96080 0.00106 0.00023 0.00074 0.00097 1.96178 A9 2.00709 0.00164 0.00066 -0.00143 -0.00077 2.00632 A10 2.12379 -0.00088 -0.00033 0.00048 0.00016 2.12395 A11 2.15228 -0.00077 -0.00034 0.00094 0.00060 2.15288 A12 1.92714 0.00029 0.00008 -0.00005 0.00004 1.92718 A13 2.14239 0.00018 0.00010 -0.00001 0.00008 2.14248 A14 2.21363 -0.00047 -0.00018 0.00003 -0.00016 2.21347 A15 1.93891 0.00113 0.00018 0.00148 0.00166 1.94057 A16 1.90955 -0.00053 0.00027 -0.00302 -0.00276 1.90678 A17 1.86403 -0.00048 -0.00046 0.00112 0.00066 1.86468 A18 1.93237 0.00007 -0.00015 0.00324 0.00309 1.93546 A19 1.92005 -0.00043 -0.00006 -0.00148 -0.00154 1.91851 A20 1.89727 0.00021 0.00022 -0.00150 -0.00128 1.89599 A21 1.91936 -0.00081 0.00017 -0.00100 -0.00083 1.91853 A22 1.92208 0.00237 0.00056 0.00835 0.00891 1.93100 A23 1.87472 -0.00087 -0.00050 -0.00159 -0.00208 1.87264 A24 1.91084 -0.00019 0.00033 -0.00163 -0.00131 1.90952 A25 1.90038 0.00130 -0.00011 0.00126 0.00114 1.90152 A26 1.93610 -0.00182 -0.00047 -0.00545 -0.00592 1.93018 A27 1.93710 -0.00083 -0.00007 0.00204 0.00193 1.93903 A28 1.90557 0.00337 0.00077 0.01075 0.01151 1.91708 A29 1.89489 -0.00109 -0.00038 -0.00490 -0.00527 1.88962 A30 1.91620 -0.00121 -0.00006 0.00120 0.00109 1.91730 A31 1.91214 0.00071 -0.00004 -0.00374 -0.00378 1.90836 A32 1.89738 -0.00095 -0.00023 -0.00556 -0.00577 1.89161 A33 1.91927 0.00003 -0.00024 0.00211 0.00188 1.92115 A34 1.93021 0.00008 0.00028 -0.00204 -0.00176 1.92845 A35 1.92801 -0.00009 -0.00008 0.00029 0.00022 1.92823 A36 1.89896 -0.00004 0.00008 -0.00077 -0.00069 1.89828 A37 1.89369 0.00002 -0.00015 0.00134 0.00118 1.89487 A38 1.89293 -0.00001 0.00010 -0.00093 -0.00083 1.89210 A39 1.98238 -0.00126 -0.00011 -0.00176 -0.00189 1.98049 A40 2.15068 -0.00108 -0.00030 -0.00002 -0.00035 2.15033 A41 2.15006 0.00235 0.00041 0.00192 0.00230 2.15236 A42 1.92609 0.00013 0.00007 -0.00052 -0.00046 1.92563 A43 2.11061 -0.00012 0.00011 -0.00122 -0.00110 2.10950 A44 2.24617 -0.00001 -0.00019 0.00173 0.00154 2.24771 A45 1.99222 -0.00068 -0.00014 -0.00043 -0.00058 1.99165 A46 2.08230 0.00056 0.00007 0.00071 0.00079 2.08309 A47 2.20860 0.00012 0.00007 -0.00028 -0.00020 2.20840 A48 2.11635 -0.00019 0.00009 -0.00120 -0.00111 2.11524 A49 2.08856 0.00035 0.00005 0.00036 0.00041 2.08897 A50 2.07828 -0.00016 -0.00014 0.00084 0.00070 2.07898 A51 2.10682 0.00008 0.00008 -0.00051 -0.00042 2.10639 A52 2.09734 -0.00003 -0.00019 0.00150 0.00132 2.09866 A53 2.07884 -0.00005 0.00010 -0.00096 -0.00086 2.07798 A54 2.08911 0.00002 0.00016 -0.00127 -0.00111 2.08799 A55 2.10260 -0.00002 0.00018 -0.00156 -0.00138 2.10121 A56 2.09144 -0.00000 -0.00034 0.00284 0.00250 2.09393 A57 2.09222 0.00009 0.00012 -0.00079 -0.00067 2.09155 A58 2.09466 -0.00007 0.00021 -0.00191 -0.00170 2.09296 A59 2.09630 -0.00002 -0.00033 0.00270 0.00237 2.09867 A60 2.08912 -0.00000 0.00025 -0.00209 -0.00184 2.08728 A61 2.09169 0.00001 -0.00033 0.00279 0.00246 2.09416 A62 2.10237 -0.00000 0.00008 -0.00071 -0.00063 2.10174 A63 2.10669 0.00007 -0.00002 0.00034 0.00032 2.10701 A64 2.08132 0.00012 -0.00019 0.00209 0.00190 2.08322 A65 2.09515 -0.00020 0.00021 -0.00244 -0.00223 2.09292 A66 2.10023 -0.00005 -0.00020 0.00165 0.00144 2.10167 A67 2.13667 -0.00037 0.00003 -0.00099 -0.00097 2.13570 A68 2.04552 0.00042 0.00015 -0.00033 -0.00019 2.04533 A69 2.09486 -0.00026 -0.00001 -0.00066 -0.00067 2.09418 A70 2.08623 0.00009 -0.00014 0.00144 0.00129 2.08752 A71 2.10207 0.00017 0.00015 -0.00076 -0.00061 2.10146 A72 2.07253 -0.00018 0.00015 -0.00168 -0.00153 2.07099 A73 2.07711 -0.00002 -0.00003 0.00017 0.00014 2.07725 A74 2.13354 0.00020 -0.00012 0.00152 0.00139 2.13494 A75 2.06483 -0.00010 0.00011 -0.00106 -0.00095 2.06388 A76 2.09774 0.00015 -0.00022 0.00230 0.00208 2.09982 A77 2.12061 -0.00005 0.00011 -0.00124 -0.00113 2.11949 A78 2.08195 -0.00010 -0.00002 -0.00002 -0.00004 2.08191 A79 2.12038 0.00001 0.00014 -0.00123 -0.00109 2.11929 A80 2.08085 0.00010 -0.00012 0.00125 0.00113 2.08198 A81 2.08383 -0.00024 0.00012 -0.00150 -0.00138 2.08245 A82 2.05362 0.00039 -0.00001 0.00099 0.00098 2.05460 A83 2.14566 -0.00015 -0.00011 0.00056 0.00045 2.14611 A84 3.14392 -0.00028 -0.00034 -0.00624 -0.00658 3.13734 A85 3.13873 0.00028 0.00049 0.00515 0.00564 3.14437 D1 -0.00328 0.00023 0.00020 0.00749 0.00769 0.00441 D2 -3.13333 -0.00026 -0.00061 -0.00602 -0.00661 -3.13994 D3 0.00986 -0.00016 -0.00012 -0.00537 -0.00550 0.00436 D4 -3.10686 -0.00007 0.00018 -0.00470 -0.00452 -3.11138 D5 1.23216 0.00021 -0.00351 0.03867 0.03516 1.26732 D6 -0.87514 -0.00055 -0.00440 0.03600 0.03160 -0.84354 D7 -2.98541 0.00081 -0.00385 0.03871 0.03486 -2.95054 D8 0.01055 -0.00000 0.00015 -0.00184 -0.00169 0.00886 D9 3.04872 0.00008 -0.00005 0.00359 0.00355 3.05226 D10 -0.01205 -0.00006 -0.00025 0.00158 0.00133 -0.01072 D11 3.13602 0.00005 -0.00054 0.00627 0.00573 -3.14144 D12 -3.03858 -0.00016 0.00003 -0.00497 -0.00493 -3.04351 D13 0.10949 -0.00006 -0.00026 -0.00028 -0.00053 0.10895 D14 -1.58173 0.00024 -0.00045 0.00890 0.00845 -1.57328 D15 2.56274 -0.00023 -0.00057 0.00590 0.00534 2.56808 D16 0.51218 0.00007 -0.00071 0.00864 0.00793 0.52011 D17 1.43374 0.00042 -0.00072 0.01583 0.01512 1.44886 D18 -0.70497 -0.00005 -0.00083 0.01283 0.01201 -0.69297 D19 -2.75554 0.00025 -0.00097 0.01557 0.01460 -2.74094 D20 -0.00603 0.00005 -0.00000 0.00159 0.00159 -0.00444 D21 3.12801 0.00001 -0.00002 0.00048 0.00046 3.12847 D22 -0.00086 -0.00008 -0.00014 -0.00069 -0.00083 -0.00169 D23 -3.13476 -0.00003 -0.00013 0.00045 0.00032 -3.13444 D24 0.00768 0.00007 0.00023 -0.00055 -0.00032 0.00736 D25 -3.14072 -0.00003 0.00053 -0.00548 -0.00494 3.13752 D26 -0.00433 -0.00022 -0.00023 -0.00741 -0.00764 -0.01197 D27 3.12572 0.00023 0.00058 0.00608 0.00666 3.13238 D28 0.01235 0.00009 0.00014 0.00317 0.00330 0.01565 D29 -3.14003 0.00009 -0.00004 0.00413 0.00409 -3.13594 D30 0.93903 -0.00123 -0.00473 0.00570 0.00097 0.94000 D31 3.05308 0.00107 -0.00372 0.01436 0.01065 3.06373 D32 -1.11070 -0.00048 -0.00416 0.00745 0.00329 -1.10741 D33 3.06449 -0.00109 -0.00437 0.00510 0.00073 3.06522 D34 -1.10464 0.00121 -0.00336 0.01376 0.01040 -1.09424 D35 1.01476 -0.00033 -0.00380 0.00685 0.00305 1.01781 D36 -1.12125 -0.00106 -0.00423 0.00434 0.00011 -1.12114 D37 0.99280 0.00124 -0.00322 0.01300 0.00978 1.00259 D38 3.11221 -0.00030 -0.00366 0.00609 0.00243 3.11463 D39 -1.03854 0.00044 0.00148 0.03722 0.03870 -0.99985 D40 1.07606 0.00062 0.00187 0.04711 0.04901 1.12507 D41 -3.14116 0.00077 0.00182 0.04373 0.04555 -3.09561 D42 3.13223 0.00007 0.00069 0.03422 0.03490 -3.11605 D43 -1.03635 0.00025 0.00108 0.04411 0.04521 -0.99114 D44 1.02962 0.00040 0.00103 0.04073 0.04175 1.07137 D45 1.03452 -0.00027 0.00091 0.03715 0.03805 1.07257 D46 -3.13406 -0.00009 0.00131 0.04704 0.04836 -3.08570 D47 -1.06809 0.00006 0.00125 0.04366 0.04490 -1.02319 D48 -0.02948 0.00039 -0.00161 -0.02050 -0.02210 -0.05158 D49 -3.12757 0.00019 -0.00134 -0.02971 -0.03105 3.12457 D50 2.04836 -0.00036 -0.00174 -0.02189 -0.02364 2.02472 D51 -1.04972 -0.00055 -0.00148 -0.03110 -0.03258 -1.08231 D52 -2.13090 -0.00089 -0.00170 -0.02650 -0.02820 -2.15911 D53 1.05420 -0.00109 -0.00144 -0.03571 -0.03715 1.01705 D54 0.99909 0.00142 -0.00008 0.01136 0.01128 1.01037 D55 3.09675 0.00144 0.00005 0.01047 0.01051 3.10726 D56 -1.09063 0.00142 0.00031 0.00817 0.00847 -1.08215 D57 -1.10925 -0.00146 -0.00097 -0.00421 -0.00518 -1.11442 D58 0.98842 -0.00144 -0.00084 -0.00511 -0.00594 0.98248 D59 3.08422 -0.00146 -0.00058 -0.00741 -0.00798 3.07624 D60 3.09145 0.00001 -0.00063 0.00415 0.00352 3.09497 D61 -1.09407 0.00003 -0.00050 0.00325 0.00275 -1.09132 D62 1.00174 0.00001 -0.00024 0.00095 0.00071 1.00245 D63 2.36079 -0.00007 -0.00177 0.00369 0.00190 2.36269 D64 -0.76816 -0.00057 -0.00266 -0.01108 -0.01376 -0.78192 D65 -1.79513 0.00030 -0.00140 0.01386 0.01247 -1.78265 D66 1.35911 -0.00021 -0.00229 -0.00091 -0.00319 1.35592 D67 0.29639 -0.00014 -0.00162 0.00664 0.00503 0.30142 D68 -2.83257 -0.00064 -0.00251 -0.00813 -0.01063 -2.84320 D69 -0.01455 0.00009 0.00002 0.00252 0.00254 -0.01200 D70 3.13875 0.00009 0.00021 0.00148 0.00168 3.14044 D71 3.09971 -0.00002 -0.00030 0.00172 0.00142 3.10112 D72 -0.03018 -0.00001 -0.00012 0.00067 0.00055 -0.02962 D73 2.85004 -0.00002 -0.00010 -0.00033 -0.00043 2.84961 D74 -0.28956 -0.00004 -0.00022 0.00028 0.00006 -0.28950 D75 -0.30380 -0.00004 -0.00030 0.00076 0.00046 -0.30334 D76 2.83978 -0.00005 -0.00042 0.00137 0.00095 2.84073 D77 3.13084 0.00002 -0.00018 0.00208 0.00190 3.13274 D78 -0.03162 0.00002 -0.00043 0.00401 0.00358 -0.02803 D79 -0.01273 0.00003 -0.00006 0.00147 0.00141 -0.01132 D80 3.10800 0.00003 -0.00031 0.00340 0.00309 3.11109 D81 -3.13441 -0.00002 0.00020 -0.00211 -0.00192 -3.13632 D82 -0.00037 -0.00005 0.00029 -0.00366 -0.00337 -0.00374 D83 0.00913 -0.00003 0.00008 -0.00151 -0.00143 0.00770 D84 -3.14002 -0.00006 0.00017 -0.00305 -0.00288 3.14028 D85 0.00729 -0.00001 -0.00002 -0.00004 -0.00006 0.00722 D86 3.13858 -0.00002 -0.00010 0.00042 0.00032 3.13889 D87 -3.11366 -0.00000 0.00023 -0.00198 -0.00175 -3.11542 D88 0.01763 -0.00001 0.00015 -0.00152 -0.00137 0.01626 D89 3.14015 -0.00003 0.00009 -0.00143 -0.00134 3.13880 D90 0.00187 -0.00002 0.00010 -0.00138 -0.00128 0.00058 D91 0.00879 -0.00002 0.00016 -0.00185 -0.00170 0.00709 D92 -3.12949 -0.00001 0.00017 -0.00181 -0.00164 -3.13113 D93 3.13950 0.00003 -0.00007 0.00139 0.00132 3.14082 D94 0.00138 0.00003 -0.00018 0.00228 0.00210 0.00347 D95 -0.00541 0.00002 -0.00008 0.00134 0.00126 -0.00415 D96 3.13965 0.00002 -0.00019 0.00223 0.00204 -3.14149 D97 -0.00016 0.00000 -0.00001 0.00012 0.00011 -0.00006 D98 -3.13414 0.00003 -0.00010 0.00165 0.00155 -3.13259 D99 3.13794 0.00000 0.00010 -0.00077 -0.00067 3.13727 D100 0.00396 0.00003 0.00001 0.00076 0.00077 0.00474 D101 -3.10097 0.00001 0.00025 -0.00301 -0.00277 -3.10374 D102 0.03206 -0.00007 -0.00026 -0.00107 -0.00134 0.03072 D103 -0.00067 0.00018 -0.00001 0.00571 0.00571 0.00504 D104 3.13237 0.00009 -0.00052 0.00765 0.00713 3.13950 D105 -0.03058 -0.00019 -0.00036 -0.00041 -0.00077 -0.03135 D106 3.09808 0.00004 -0.00025 0.00413 0.00387 3.10195 D107 -3.12995 -0.00037 -0.00010 -0.00939 -0.00948 -3.13944 D108 -0.00130 -0.00014 0.00002 -0.00486 -0.00484 -0.00614 D109 3.14055 -0.00007 0.00007 -0.00276 -0.00269 3.13786 D110 0.00223 -0.00009 0.00000 -0.00286 -0.00286 -0.00063 D111 0.00759 0.00001 0.00059 -0.00472 -0.00413 0.00346 D112 -3.13072 -0.00001 0.00052 -0.00482 -0.00431 -3.13503 D113 -3.14010 -0.00006 -0.00008 -0.00131 -0.00139 -3.14148 D114 0.00004 0.00002 -0.00012 0.00138 0.00125 0.00130 D115 -0.00179 -0.00004 -0.00000 -0.00121 -0.00121 -0.00301 D116 3.13835 0.00004 -0.00005 0.00148 0.00143 3.13977 D117 -0.00017 0.00008 0.00002 0.00217 0.00218 0.00202 D118 3.14087 0.00012 0.00006 0.00292 0.00298 -3.13934 D119 -3.14029 0.00000 0.00006 -0.00056 -0.00049 -3.14078 D120 0.00075 0.00004 0.00010 0.00020 0.00030 0.00105 D121 3.13060 0.00023 0.00009 0.00536 0.00545 3.13604 D122 0.00173 0.00001 -0.00002 0.00091 0.00089 0.00262 D123 -0.01045 0.00019 0.00005 0.00462 0.00467 -0.00578 D124 -3.13932 -0.00002 -0.00006 0.00018 0.00011 -3.13920 Item Value Threshold Converged? Maximum Force 0.003368 0.000002 NO RMS Force 0.000623 0.000001 NO Maximum Displacement 0.252280 0.000006 NO RMS Displacement 0.062957 0.000004 NO Predicted change in Energy=-2.473398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.003197 7.926264 6.654330 2 9 0 -2.043941 10.771389 2.880614 3 9 0 2.402866 9.612683 -0.009308 4 8 0 1.069971 8.344190 4.422835 5 7 0 1.132824 11.085279 5.108975 6 7 0 2.163824 10.776026 5.923844 7 7 0 2.766371 12.396650 4.468982 8 7 0 -0.521892 7.351314 6.467843 9 7 0 3.789146 4.377943 11.997613 10 6 0 3.116802 11.589380 5.503807 11 6 0 1.511270 12.044380 4.245983 12 6 0 -0.099843 10.337264 5.158052 13 6 0 -0.065857 9.132606 4.174821 14 6 0 -1.370907 8.287504 4.343111 15 6 0 -1.361477 7.067130 3.415535 16 6 0 -1.509265 7.841688 5.771768 17 6 0 -2.217630 7.265838 8.028209 18 6 0 -0.895579 7.027727 7.752516 19 6 0 2.996601 4.830738 11.276273 20 6 0 0.101336 6.469115 8.672218 21 6 0 -0.119716 6.447395 10.058162 22 6 0 0.824710 5.907647 10.916543 23 6 0 2.018401 5.385168 10.394943 24 6 0 2.255626 5.409220 9.012923 25 6 0 1.301340 5.947998 8.163755 26 6 0 0.050848 9.658884 2.752955 27 6 0 1.181410 9.376526 1.985860 28 6 0 1.298973 9.898626 0.705524 29 6 0 0.321301 10.706107 0.140546 30 6 0 -0.813473 10.991681 0.893829 31 6 0 -0.928419 10.467574 2.172437 32 1 0 4.095000 11.605096 5.965552 33 1 0 0.847812 12.451358 3.496499 34 1 0 0.893549 7.876238 5.263388 35 1 0 -2.225022 8.923297 4.096184 36 1 0 -2.765430 7.069529 8.939389 37 1 0 -1.028587 6.871065 10.473512 38 1 0 0.649941 5.895611 11.987448 39 1 0 3.180084 5.003967 8.614109 40 1 0 1.475729 5.961672 7.093279 41 1 0 1.966252 8.754707 2.398411 42 1 0 0.447700 11.098215 -0.862943 43 1 0 -1.610180 11.615292 0.502254 44 1 0 -0.932989 11.002063 4.929695 45 1 0 -0.211021 9.978243 6.182036 46 1 0 -0.485635 6.447237 3.620382 47 1 0 -2.261045 6.465278 3.566030 48 1 0 -1.327943 7.382214 2.369235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822431 0.000000 3 F 8.744918 5.428475 0.000000 4 O 4.663146 4.238654 4.798913 0.000000 5 N 5.429012 3.893065 5.475250 2.826360 0.000000 6 N 5.945826 5.192933 6.050851 3.059962 1.350041 7 N 7.618924 5.320102 5.285612 4.393442 2.190379 8 N 2.553863 5.184762 7.457981 2.775228 4.304312 9 N 9.342225 12.570629 13.171576 8.972307 9.974855 10 C 7.224715 5.846668 5.900125 3.986136 2.084749 11 C 6.568060 4.015502 4.981525 3.730606 1.344563 12 C 4.059708 3.025675 5.787070 2.425150 1.442707 13 C 4.028795 2.876352 4.881803 1.404712 2.474351 14 C 2.852472 2.959992 5.911093 2.442838 3.831809 15 C 3.731374 3.804396 5.690313 2.925317 5.023426 16 C 1.737211 4.150638 7.201529 2.953742 4.235660 17 C 1.714882 6.230312 9.563386 4.996988 5.859659 18 C 2.540754 6.250533 8.820864 4.084512 5.250377 19 C 8.181822 11.453623 12.271261 7.938883 8.979339 20 C 3.979105 7.526915 9.515669 4.744620 5.921963 21 C 4.699743 8.597486 10.850641 6.063836 6.897339 22 C 6.074055 9.821471 11.644401 6.940111 7.786569 23 C 6.757647 10.098472 11.236909 6.732118 7.824128 24 C 6.289172 9.211099 9.954468 5.575728 6.979911 25 C 4.972015 7.897314 9.024534 4.448567 5.979275 26 C 5.248799 2.375311 3.628254 2.357017 2.959071 27 C 6.434968 3.626171 2.351259 2.648959 3.560344 28 C 7.601787 4.082622 1.345856 4.035729 4.563565 29 C 7.823630 3.620304 2.356045 4.947439 5.048527 30 C 6.882953 2.347316 3.614157 4.796921 4.643737 31 C 5.554307 1.355804 4.072875 3.683289 3.640541 32 H 8.024501 6.920874 6.521654 4.707896 3.127046 33 H 6.728941 3.400566 4.771473 4.216193 2.132482 34 H 4.137856 4.763230 5.752791 0.978077 3.221652 35 H 2.853724 2.219425 6.224762 3.361406 4.120079 36 H 2.451942 7.136741 10.642278 6.060885 6.781940 37 H 4.427040 8.596254 11.365775 6.571510 7.156086 38 H 6.775774 10.675422 12.681147 7.962119 8.630135 39 H 7.114317 9.665741 9.808549 5.759900 7.311607 40 H 4.910506 7.298493 8.039664 3.601709 5.505125 41 H 6.595042 4.514551 2.593042 2.251696 3.670603 42 H 8.858858 4.508804 2.599649 5.992606 6.011104 43 H 7.307357 2.560648 4.514053 5.766652 5.387658 44 H 4.089091 2.342255 6.119808 3.366459 2.075247 45 H 3.497131 3.858506 6.730437 2.721371 2.045217 46 H 4.210758 4.655520 5.615882 2.581138 5.132909 47 H 3.496122 4.365721 6.666428 3.919196 5.936619 48 H 4.632980 3.501523 4.954936 3.300403 5.222474 6 7 8 9 10 6 N 0.000000 7 N 2.259670 0.000000 8 N 4.386075 6.345355 0.000000 9 N 8.970384 11.046538 7.616058 0.000000 10 C 1.321418 1.358436 5.668392 9.727609 0.000000 11 C 2.202219 1.322537 5.576314 11.137807 2.089709 12 C 2.429637 3.595980 3.287791 9.870021 3.469027 13 C 3.275880 4.331516 2.939204 9.932972 4.234532 14 C 4.602801 5.832495 2.472198 10.025079 5.691146 15 C 5.698708 6.822952 3.178404 10.364010 6.698255 16 C 4.703727 6.381692 1.303800 8.878729 5.959656 17 C 5.995574 7.989593 2.305987 7.757413 7.315859 18 C 5.172401 7.281264 1.376493 6.854841 6.478007 19 C 8.042913 10.180139 6.469474 1.163392 8.889041 20 C 5.509709 7.739850 2.454782 5.388060 6.734165 21 C 6.406574 8.658064 3.724138 4.829420 7.593235 22 C 7.100801 9.351377 4.867077 3.506649 8.175175 23 C 7.005228 9.210720 5.073553 2.592024 7.976337 24 C 6.193016 8.350595 4.238369 3.510497 7.158904 25 C 5.391746 7.575141 2.858249 4.832465 6.495877 26 C 3.970795 4.220684 4.410590 11.283922 4.549074 27 C 4.293188 4.218904 5.204892 11.490053 4.584585 28 C 5.361778 4.749420 6.558100 12.813671 5.402469 29 C 6.070117 5.250873 7.211123 13.880261 6.112247 30 C 5.849091 5.250804 6.663852 13.719316 6.087381 31 C 4.871362 4.758879 5.322298 12.484915 5.359132 32 H 2.102032 2.152100 6.297829 9.418654 1.081816 33 H 3.229649 2.151647 6.059325 12.087200 3.149700 34 H 3.233971 4.957082 1.931251 8.122335 4.334522 35 H 5.102443 6.092386 3.316105 10.920762 6.133881 36 H 6.865069 8.886145 3.349836 7.717501 8.175141 37 H 6.792619 8.999343 4.066050 5.634633 8.009040 38 H 7.929538 10.162190 5.827375 3.486836 8.974520 39 H 6.448796 8.485576 4.880688 3.494418 7.283244 40 H 5.001905 7.068355 2.512522 5.649123 6.073767 41 H 4.068592 4.265115 4.971987 10.706245 4.359200 42 H 7.007808 5.957482 8.289741 14.890306 6.921045 43 H 6.658912 5.958158 7.413105 14.617633 6.881901 44 H 3.260318 3.980250 3.982821 10.776501 4.132233 45 H 2.518533 4.200966 2.660654 9.010306 3.759012 46 H 5.573507 6.833095 2.987760 9.629835 6.554883 47 H 6.612208 7.827606 3.497175 10.585526 7.676760 48 H 6.028734 6.805653 4.177231 11.309991 6.876158 11 12 13 14 15 11 C 0.000000 12 C 2.518293 0.000000 13 C 3.312223 1.555345 0.000000 14 C 4.736084 2.545829 1.563865 0.000000 15 C 5.806491 3.914315 2.553691 1.532906 0.000000 16 C 5.395764 2.931043 2.510007 1.502982 2.484676 17 C 7.144536 4.707067 4.792030 3.916719 4.695663 18 C 6.576891 4.279891 4.233066 3.665653 4.362112 19 C 10.181739 8.794454 8.849595 8.893430 9.262046 20 C 7.256931 5.229953 5.229600 4.920895 5.489095 21 C 8.232119 6.256401 6.467376 6.132967 6.786055 22 C 9.089952 7.323696 7.526239 7.327650 7.898667 23 C 9.078106 7.512339 7.554955 7.519019 7.935031 24 C 8.203849 6.685348 6.531471 6.575972 6.867522 25 C 7.249750 5.501201 5.284178 5.216465 5.557755 26 C 3.170576 2.503477 1.520622 2.535876 3.025040 27 C 3.512038 3.553510 2.531151 3.641007 3.720693 28 C 4.145380 4.687653 3.805991 4.791244 4.737038 29 C 4.479019 5.048641 4.347548 5.135636 5.176818 30 C 4.213020 4.372772 3.844477 4.418241 4.696957 31 C 3.569032 3.101196 2.556501 3.108107 3.646348 32 H 3.134573 4.456025 5.160683 6.596580 7.541145 33 H 1.080524 2.851001 3.508423 4.793448 5.820432 34 H 4.334755 2.656044 1.919348 2.478672 3.025618 35 H 4.870675 2.764644 2.170712 1.093031 2.157394 36 H 8.066434 5.664093 5.851930 4.955192 5.699478 37 H 8.485056 6.413362 6.761281 6.301214 7.068543 38 H 9.923685 8.181143 8.486909 8.260803 8.882339 39 H 8.451797 7.151664 6.876704 7.052273 7.204692 40 H 6.716226 5.037195 4.576975 4.590888 4.774681 41 H 3.800326 3.793264 2.725419 3.890600 3.867329 42 H 5.303540 6.093541 5.431982 6.189542 6.150459 43 H 4.893165 5.058748 4.694296 5.087593 5.406925 44 H 2.743772 1.090063 2.194680 2.811527 4.237922 45 H 3.314138 1.090780 2.182908 2.754193 4.177518 46 H 5.975535 4.200664 2.773954 2.166248 1.092396 47 H 6.768979 4.711433 3.507722 2.171799 1.092747 48 H 5.772269 4.244767 2.813694 2.172000 1.093227 16 17 18 19 20 16 C 0.000000 17 C 2.434114 0.000000 18 C 2.227668 1.371322 0.000000 19 C 7.724521 6.608165 5.691458 0.000000 20 C 3.590349 2.535176 1.466880 4.224683 0.000000 21 C 4.716787 3.031798 2.500950 3.716020 1.403630 22 C 5.971320 4.409420 3.771610 2.450765 2.423945 23 C 6.312898 5.204067 4.262828 1.428639 2.796044 24 C 5.531401 4.942339 3.760091 2.450803 2.424959 25 C 4.148152 3.760083 2.482213 3.716174 1.403606 26 C 3.853489 6.221010 5.728378 10.229145 6.724199 27 C 4.891683 7.246963 6.563921 10.500995 7.370684 28 C 6.146871 8.539308 7.919483 11.845090 8.755803 29 C 6.577729 8.972004 8.541274 12.871737 9.528374 30 C 5.848151 8.170248 7.922200 12.659740 9.043993 31 C 4.493088 6.797297 6.555220 11.404365 7.700339 32 H 6.753412 7.933033 7.003672 8.677682 7.046538 33 H 5.655238 7.538100 7.111179 11.100271 7.945598 34 H 2.456249 4.206692 3.180677 7.060643 3.771965 35 H 2.118907 4.267089 4.327744 9.775892 5.689907 36 H 3.493996 1.081143 2.215121 6.608647 2.941126 37 H 4.824890 2.747577 2.728746 4.583612 2.164012 38 H 6.861783 5.077013 4.648114 2.673300 3.408903 39 H 6.174266 5.881722 4.631303 2.674096 3.410092 40 H 3.767100 4.026890 2.682194 4.592331 2.153951 41 H 4.928728 7.170511 6.311812 9.760921 6.932712 42 H 7.645526 10.042096 9.622859 13.897436 10.605086 43 H 6.482133 8.713596 8.609454 13.540018 9.806158 44 H 3.321016 5.021003 4.874942 9.685348 5.968578 45 H 2.533500 3.846034 3.411828 7.920662 4.314226 46 H 2.760575 4.806127 4.192798 8.564561 5.085869 47 H 2.706466 4.533633 4.439314 9.474303 5.626190 48 H 3.438200 5.729666 5.412237 10.224824 6.527188 21 22 23 24 25 21 C 0.000000 22 C 1.385672 0.000000 23 C 2.411077 1.403549 0.000000 24 C 2.795100 2.433047 1.402439 0.000000 25 C 2.420243 2.794038 2.410220 1.386374 0.000000 26 C 7.981779 9.017472 8.974179 7.880856 6.679158 27 C 8.685321 9.587359 9.345811 8.140828 7.066511 28 C 10.069534 10.973502 10.713250 9.491198 8.439945 29 C 10.802325 11.806809 11.676695 10.512740 9.379336 30 C 10.252650 11.357193 11.389630 10.320026 9.097417 31 C 8.888223 10.016276 10.105653 9.083906 7.829066 32 H 7.817619 8.226058 7.913234 7.145534 6.681271 33 H 8.946458 9.893318 9.944338 9.055639 8.017646 34 H 5.104719 5.986505 5.814085 4.690463 3.506640 35 H 6.790257 8.056818 8.378507 7.523249 6.150834 36 H 2.939133 4.260072 5.276433 5.288954 4.289295 37 H 1.085384 2.135219 3.390899 3.880253 3.408165 38 H 2.149181 1.085139 2.160857 3.415054 3.879136 39 H 3.880393 3.415498 2.160137 1.085313 2.150277 40 H 3.401750 3.878671 3.395267 2.144406 1.084673 41 H 8.267208 9.053587 8.677617 7.418072 6.446620 42 H 11.883713 12.877905 12.721872 11.539758 10.427594 43 H 10.965584 12.122843 12.241174 11.220128 9.964625 44 H 6.907068 8.055118 8.374315 7.623642 6.402729 45 H 5.244004 6.329142 6.619309 5.913902 4.738915 46 H 6.448171 7.432505 7.300197 6.137711 4.907622 47 H 6.836182 7.991425 8.131074 7.154315 5.839284 48 H 7.839215 8.936707 8.921783 7.802132 6.522772 26 27 28 29 30 26 C 0.000000 27 C 1.395111 0.000000 28 C 2.409827 1.387685 0.000000 29 C 2.827455 2.431616 1.388189 0.000000 30 C 2.445353 2.789411 2.385929 1.391653 0.000000 31 C 1.396404 2.382557 2.727052 2.397348 1.386629 32 H 5.519391 5.412345 6.196587 6.998548 7.084614 33 H 2.997653 3.442080 3.809138 3.819102 3.415322 34 H 3.192216 3.616064 5.002854 5.880403 5.631426 35 H 2.743162 4.032700 4.986621 5.030829 4.065189 36 H 7.273798 8.321740 9.608314 10.008608 9.161029 37 H 8.279137 9.121495 10.487957 11.104050 10.430536 38 H 9.989844 10.603348 11.988627 12.790541 12.295523 39 H 8.112551 8.188263 9.489045 10.606050 10.554806 40 H 5.876910 6.150901 7.505615 8.496050 8.305096 41 H 2.147560 1.082975 2.149344 3.407606 3.872298 42 H 3.912019 3.408551 2.150295 1.084766 2.165215 43 H 3.413532 3.873775 3.383996 2.165194 1.084879 44 H 2.740485 3.972307 4.903351 4.959514 4.037649 45 H 3.453862 4.461931 5.681426 6.108417 5.418039 46 H 3.369706 3.745856 4.857294 5.558631 5.309759 47 H 4.025551 4.777322 5.713502 6.032170 5.452013 48 H 2.689151 3.228174 4.000119 4.328432 3.933160 31 32 33 34 35 31 C 0.000000 32 H 6.396594 0.000000 33 H 2.973809 4.166126 0.000000 34 H 4.425898 4.964544 4.904662 0.000000 35 H 2.786893 7.115424 4.716901 3.490586 0.000000 36 H 7.791852 8.745317 8.464317 5.248989 5.213936 37 H 9.047251 8.305654 9.129033 5.643613 6.805397 38 H 10.942052 8.984980 10.729081 7.013929 8.927729 39 H 9.392866 7.171250 9.332366 4.970464 8.061511 40 H 7.092092 6.323020 7.446283 2.711641 5.607973 41 H 3.371068 5.037934 4.015214 3.182843 4.525222 42 H 3.391894 7.758097 4.582120 6.936271 6.038763 43 H 2.138122 7.899165 3.963110 6.551151 4.532240 44 H 2.808589 5.168879 2.706614 3.635708 2.585607 45 H 4.102559 4.608181 3.801255 2.546059 3.085432 46 H 4.296011 7.285983 6.151659 2.577531 3.063124 47 H 4.442563 8.519081 6.745590 3.850104 2.514800 48 H 3.117338 7.757224 5.630351 3.681740 2.482345 36 37 38 39 40 36 H 0.000000 37 H 2.325843 0.000000 38 H 4.725834 2.461903 0.000000 39 H 6.302498 4.965515 4.309995 0.000000 40 H 4.756353 4.304018 4.963786 2.476883 0.000000 41 H 8.247001 8.816145 10.092409 7.360457 5.484837 42 H 11.074305 12.188660 13.865083 11.593977 9.525880 43 H 9.653176 11.057664 13.028145 11.509059 9.215631 44 H 5.907648 6.914346 8.854004 8.152878 5.990706 45 H 4.752748 5.360945 7.149261 6.492918 4.450655 46 H 5.820357 6.887657 8.461774 6.360647 4.017927 47 H 5.430701 7.028295 8.928530 7.564682 5.163195 48 H 6.732834 8.125896 9.931366 8.060820 5.674073 41 42 43 44 45 41 H 0.000000 42 H 4.293538 0.000000 43 H 4.956735 2.523094 0.000000 44 H 4.456861 5.955687 4.520716 0.000000 45 H 4.533583 7.163797 6.074331 1.771384 0.000000 46 H 3.581812 6.527091 6.139716 4.760343 4.370983 47 H 4.947207 6.958248 6.027686 4.919933 4.836012 48 H 3.568796 5.235318 4.635107 4.451432 4.745980 46 47 48 46 H 0.000000 47 H 1.776333 0.000000 48 H 1.774552 1.773068 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2355144 0.0739794 0.0657789 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2943585794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.2399943464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.006417 0.006148 -0.005702 Rot= 1.000000 -0.000049 0.000342 -0.000074 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2258 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2795 2676. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25869916 A.U. after 11 cycles NFock= 11 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 -0.000160830 0.000598987 -0.000222187 2 9 -0.000160224 0.001022823 0.000112126 3 9 -0.000575328 0.000116555 0.000274163 4 8 -0.001310512 -0.001206630 0.001908860 5 7 0.001349582 -0.000389667 0.001146168 6 7 -0.000469467 -0.001595937 0.001179635 7 7 -0.000605573 0.000728302 -0.000819994 8 7 0.000272356 -0.000021594 -0.001382708 9 7 -0.000292073 0.000253222 -0.000477932 10 6 -0.002842288 0.000169384 -0.001425509 11 6 0.001823658 0.000788861 0.000373717 12 6 0.001373198 0.000109762 -0.000308869 13 6 -0.000984901 0.000213409 0.000134444 14 6 0.000251646 -0.000022872 0.000531432 15 6 0.000144479 0.000075892 0.000181603 16 6 -0.000002978 -0.000755111 0.000146815 17 6 -0.000076900 -0.000119464 -0.000226197 18 6 0.000690702 -0.000139929 -0.000239815 19 6 0.000510329 -0.000475108 0.000973795 20 6 0.000335662 -0.000094901 0.000063685 21 6 0.000330028 -0.000220036 -0.000707351 22 6 0.000452119 -0.000158100 -0.000603653 23 6 -0.000006594 0.000076346 -0.000082028 24 6 -0.000595284 0.000168905 0.000562917 25 6 -0.000651994 0.000230133 0.000233528 26 6 -0.000233349 -0.000961192 -0.000396258 27 6 -0.000061000 0.000060346 0.000319557 28 6 0.000384404 0.000053449 -0.000135662 29 6 0.000258059 -0.000156574 -0.000080193 30 6 -0.000011065 -0.000078882 0.000183599 31 6 0.000124883 -0.000030125 -0.000141067 32 1 -0.000302702 -0.000053380 -0.000134490 33 1 0.000262686 0.000118833 -0.000304953 34 1 0.000567250 0.001410117 -0.000164800 35 1 0.000190546 -0.000176599 0.000147120 36 1 0.000080864 -0.000025664 -0.000118867 37 1 -0.000107508 0.000131387 -0.000097839 38 1 0.000269945 -0.000105586 0.000017919 39 1 0.000004524 0.000023845 0.000245450 40 1 -0.000169069 0.000147964 0.000009541 41 1 0.000054722 0.000041146 0.000063802 42 1 0.000077443 -0.000043229 0.000084727 43 1 -0.000075703 -0.000005240 0.000057191 44 1 -0.000341889 0.000379772 -0.000652226 45 1 0.000321604 0.000050956 -0.000036588 46 1 -0.000149044 -0.000035441 -0.000204318 47 1 -0.000147302 -0.000176981 -0.000022325 48 1 0.000202886 0.000077843 0.000034035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842288 RMS 0.000581073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002794502 RMS 0.000564090 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.07D-04 DEPred=-2.47D-04 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.70D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00210 0.00328 0.00357 0.00619 0.00813 Eigenvalues --- 0.01128 0.01204 0.01281 0.01482 0.01630 Eigenvalues --- 0.01694 0.01711 0.01734 0.01802 0.01826 Eigenvalues --- 0.02014 0.02059 0.02067 0.02127 0.02135 Eigenvalues --- 0.02167 0.02169 0.02173 0.02179 0.02197 Eigenvalues --- 0.02200 0.02204 0.02216 0.02226 0.02231 Eigenvalues --- 0.02242 0.02243 0.02269 0.02350 0.02404 Eigenvalues --- 0.02461 0.02515 0.02557 0.04335 0.04506 Eigenvalues --- 0.04837 0.05397 0.05553 0.05597 0.05625 Eigenvalues --- 0.05836 0.06662 0.07375 0.09383 0.12461 Eigenvalues --- 0.14698 0.15994 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16058 0.16373 Eigenvalues --- 0.17497 0.17572 0.19926 0.21877 0.22039 Eigenvalues --- 0.22371 0.22725 0.23316 0.23496 0.23725 Eigenvalues --- 0.23749 0.24379 0.24623 0.24870 0.24963 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26063 0.27208 0.28666 0.29166 0.29805 Eigenvalues --- 0.30637 0.31764 0.33241 0.34249 0.34440 Eigenvalues --- 0.34449 0.34551 0.34583 0.34752 0.35279 Eigenvalues --- 0.35359 0.35361 0.35391 0.35423 0.35439 Eigenvalues --- 0.35634 0.35860 0.35885 0.35911 0.36109 Eigenvalues --- 0.37736 0.38863 0.41000 0.41557 0.42330 Eigenvalues --- 0.42959 0.43005 0.44230 0.45341 0.45728 Eigenvalues --- 0.46556 0.46677 0.46850 0.46889 0.47504 Eigenvalues --- 0.47739 0.47878 0.48102 0.49303 0.51634 Eigenvalues --- 0.52206 0.53428 0.54273 0.55788 0.59228 Eigenvalues --- 0.62195 0.64115 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.65094936D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34916 0.34165 0.30919 Iteration 1 RMS(Cart)= 0.09806297 RMS(Int)= 0.00093256 Iteration 2 RMS(Cart)= 0.00274538 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28285 -0.00043 0.00182 -0.00396 -0.00214 3.28071 R2 3.24066 0.00037 0.00137 -0.00201 -0.00064 3.24001 R3 2.56210 0.00042 0.00182 -0.00300 -0.00117 2.56092 R4 2.54330 -0.00064 -0.00390 0.00667 0.00277 2.54607 R5 2.65452 -0.00041 -0.00349 0.00605 0.00256 2.65708 R6 1.84830 -0.00092 -0.00314 0.00546 0.00233 1.85062 R7 2.55121 -0.00147 -0.00090 0.00055 -0.00035 2.55086 R8 2.54086 0.00117 0.00287 -0.00428 -0.00140 2.53945 R9 2.72632 -0.00078 -0.00396 0.00654 0.00258 2.72891 R10 2.49712 -0.00010 -0.00033 0.00051 0.00018 2.49729 R11 2.56707 -0.00010 -0.00046 0.00070 0.00025 2.56732 R12 2.49923 -0.00230 -0.00381 0.00538 0.00157 2.50080 R13 2.46382 -0.00059 -0.00136 0.00231 0.00096 2.46478 R14 2.60119 -0.00047 -0.00077 0.00112 0.00034 2.60154 R15 2.19849 -0.00059 -0.00067 0.00103 0.00036 2.19885 R16 2.04434 -0.00033 -0.00050 0.00052 0.00002 2.04435 R17 2.04189 0.00009 0.00040 -0.00066 -0.00026 2.04163 R18 2.93918 -0.00041 -0.00056 0.00073 0.00016 2.93934 R19 2.05992 0.00063 0.00119 -0.00153 -0.00034 2.05958 R20 2.06127 -0.00008 0.00081 -0.00158 -0.00077 2.06050 R21 2.95528 -0.00088 -0.00127 0.00232 0.00104 2.95632 R22 2.87356 -0.00033 0.00005 -0.00092 -0.00088 2.87268 R23 2.89677 0.00005 -0.00009 0.00025 0.00016 2.89694 R24 2.84022 -0.00175 -0.00200 0.00262 0.00061 2.84084 R25 2.06553 -0.00028 0.00061 -0.00124 -0.00063 2.06490 R26 2.06433 -0.00014 -0.00030 0.00038 0.00008 2.06441 R27 2.06499 0.00022 0.00047 -0.00059 -0.00012 2.06488 R28 2.06590 -0.00000 -0.00003 0.00003 -0.00000 2.06590 R29 2.59142 0.00048 0.00018 -0.00015 0.00003 2.59145 R30 2.04306 -0.00014 -0.00026 0.00030 0.00004 2.04311 R31 2.77200 0.00015 -0.00004 0.00027 0.00023 2.77223 R32 2.69974 0.00054 0.00117 -0.00160 -0.00044 2.69930 R33 2.65248 -0.00063 -0.00133 0.00186 0.00053 2.65301 R34 2.65243 -0.00091 -0.00152 0.00199 0.00048 2.65291 R35 2.61854 0.00032 -0.00000 0.00027 0.00027 2.61881 R36 2.05108 0.00010 0.00046 -0.00074 -0.00027 2.05081 R37 2.65232 -0.00081 -0.00111 0.00130 0.00019 2.65252 R38 2.05061 -0.00002 0.00016 -0.00033 -0.00017 2.05044 R39 2.65022 -0.00052 -0.00097 0.00128 0.00032 2.65054 R40 2.61987 0.00039 0.00013 0.00009 0.00022 2.62009 R41 2.05094 -0.00010 0.00004 -0.00020 -0.00015 2.05079 R42 2.04974 -0.00003 0.00011 -0.00025 -0.00014 2.04960 R43 2.63638 -0.00033 -0.00043 0.00039 -0.00004 2.63634 R44 2.63882 0.00051 0.00001 0.00027 0.00028 2.63910 R45 2.62234 -0.00024 0.00029 -0.00076 -0.00046 2.62188 R46 2.04653 0.00004 -0.00002 0.00010 0.00008 2.04661 R47 2.62330 -0.00033 0.00020 -0.00060 -0.00041 2.62289 R48 2.62984 0.00014 0.00003 0.00010 0.00013 2.62997 R49 2.04991 -0.00009 -0.00007 0.00003 -0.00004 2.04987 R50 2.62035 -0.00015 -0.00035 0.00052 0.00017 2.62052 R51 2.05012 0.00003 0.00014 -0.00022 -0.00008 2.05005 A1 1.56512 -0.00090 -0.00144 0.00179 0.00035 1.56547 A2 1.84878 -0.00021 0.00503 -0.00916 -0.00413 1.84465 A3 1.91331 0.00099 0.00059 0.00070 0.00128 1.91460 A4 2.10970 -0.00072 -0.00383 0.00561 0.00179 2.11149 A5 2.25514 -0.00027 0.00277 -0.00535 -0.00258 2.25256 A6 1.79045 -0.00215 -0.00271 0.00121 -0.00150 1.78895 A7 1.78746 -0.00133 -0.00119 -0.00054 -0.00173 1.78573 A8 1.96178 -0.00034 0.00023 -0.00035 -0.00012 1.96166 A9 2.00632 0.00223 0.00299 -0.00130 0.00170 2.00801 A10 2.12395 -0.00116 -0.00133 0.00024 -0.00109 2.12285 A11 2.15288 -0.00107 -0.00166 0.00105 -0.00060 2.15228 A12 1.92718 0.00026 0.00029 -0.00004 0.00025 1.92743 A13 2.14248 0.00024 0.00033 0.00017 0.00050 2.14297 A14 2.21347 -0.00050 -0.00059 -0.00020 -0.00079 2.21268 A15 1.94057 0.00072 -0.00040 0.00223 0.00183 1.94240 A16 1.90678 -0.00021 0.00280 -0.00568 -0.00288 1.90390 A17 1.86468 -0.00036 -0.00217 0.00262 0.00044 1.86512 A18 1.93546 -0.00043 -0.00257 0.00397 0.00139 1.93685 A19 1.91851 -0.00005 0.00079 -0.00156 -0.00077 1.91774 A20 1.89599 0.00033 0.00166 -0.00176 -0.00011 1.89588 A21 1.91853 -0.00039 0.00119 -0.00363 -0.00244 1.91609 A22 1.93100 -0.00110 -0.00369 0.00655 0.00286 1.93386 A23 1.87264 0.00084 -0.00054 0.00085 0.00031 1.87295 A24 1.90952 0.00145 0.00209 -0.00046 0.00164 1.91116 A25 1.90152 -0.00091 -0.00117 0.00125 0.00009 1.90161 A26 1.93018 0.00008 0.00208 -0.00463 -0.00255 1.92763 A27 1.93903 0.00062 -0.00153 0.00214 0.00063 1.93966 A28 1.91708 -0.00087 -0.00457 0.00872 0.00415 1.92123 A29 1.88962 0.00009 0.00198 -0.00372 -0.00175 1.88787 A30 1.91730 -0.00058 -0.00093 -0.00099 -0.00190 1.91539 A31 1.90836 -0.00029 0.00231 -0.00481 -0.00251 1.90586 A32 1.89161 0.00106 0.00290 -0.00152 0.00137 1.89298 A33 1.92115 0.00029 -0.00212 0.00428 0.00216 1.92331 A34 1.92845 0.00012 0.00220 -0.00341 -0.00121 1.92724 A35 1.92823 -0.00021 -0.00043 0.00016 -0.00027 1.92796 A36 1.89828 -0.00015 0.00076 -0.00146 -0.00070 1.89758 A37 1.89487 -0.00013 -0.00135 0.00185 0.00051 1.89538 A38 1.89210 0.00007 0.00092 -0.00144 -0.00052 1.89158 A39 1.98049 0.00114 0.00083 -0.00073 0.00010 1.98059 A40 2.15033 0.00165 -0.00090 0.00310 0.00219 2.15252 A41 2.15236 -0.00279 0.00005 -0.00241 -0.00238 2.14998 A42 1.92563 0.00046 0.00056 -0.00023 0.00033 1.92596 A43 2.10950 -0.00020 0.00115 -0.00238 -0.00123 2.10827 A44 2.24771 -0.00026 -0.00172 0.00264 0.00091 2.24862 A45 1.99165 -0.00037 -0.00017 -0.00054 -0.00071 1.99094 A46 2.08309 0.00031 -0.00024 0.00110 0.00086 2.08395 A47 2.20840 0.00006 0.00040 -0.00055 -0.00016 2.20824 A48 2.11524 0.00014 0.00106 -0.00177 -0.00071 2.11453 A49 2.08897 0.00022 -0.00007 0.00060 0.00053 2.08949 A50 2.07898 -0.00036 -0.00099 0.00117 0.00018 2.07916 A51 2.10639 0.00024 0.00059 -0.00068 -0.00009 2.10630 A52 2.09866 -0.00028 -0.00157 0.00226 0.00069 2.09935 A53 2.07798 0.00004 0.00094 -0.00153 -0.00059 2.07739 A54 2.08799 0.00026 0.00131 -0.00195 -0.00064 2.08735 A55 2.10121 0.00017 0.00158 -0.00237 -0.00079 2.10042 A56 2.09393 -0.00043 -0.00290 0.00433 0.00143 2.09536 A57 2.09155 0.00019 0.00089 -0.00126 -0.00037 2.09118 A58 2.09296 0.00043 0.00190 -0.00281 -0.00091 2.09205 A59 2.09867 -0.00062 -0.00279 0.00407 0.00128 2.09995 A60 2.08728 0.00042 0.00213 -0.00315 -0.00103 2.08625 A61 2.09416 -0.00044 -0.00285 0.00427 0.00141 2.09557 A62 2.10174 0.00002 0.00073 -0.00112 -0.00039 2.10135 A63 2.10701 0.00006 -0.00027 0.00058 0.00030 2.10731 A64 2.08322 -0.00025 -0.00196 0.00309 0.00113 2.08434 A65 2.09292 0.00019 0.00224 -0.00368 -0.00144 2.09149 A66 2.10167 -0.00120 -0.00167 0.00131 -0.00035 2.10132 A67 2.13570 0.00110 0.00075 -0.00020 0.00057 2.13627 A68 2.04533 0.00010 0.00070 -0.00092 -0.00021 2.04512 A69 2.09418 0.00007 0.00039 -0.00077 -0.00038 2.09381 A70 2.08752 -0.00006 -0.00139 0.00239 0.00101 2.08853 A71 2.10146 -0.00001 0.00097 -0.00159 -0.00062 2.10084 A72 2.07099 0.00005 0.00157 -0.00275 -0.00119 2.06981 A73 2.07725 -0.00010 -0.00020 0.00023 0.00004 2.07729 A74 2.13494 0.00005 -0.00137 0.00252 0.00115 2.13609 A75 2.06388 0.00001 0.00104 -0.00187 -0.00084 2.06304 A76 2.09982 -0.00009 -0.00220 0.00380 0.00160 2.10142 A77 2.11949 0.00008 0.00117 -0.00193 -0.00076 2.11872 A78 2.08191 0.00011 -0.00004 0.00023 0.00018 2.08210 A79 2.11929 0.00004 0.00123 -0.00209 -0.00086 2.11843 A80 2.08198 -0.00014 -0.00119 0.00187 0.00068 2.08266 A81 2.08245 0.00083 0.00135 -0.00148 -0.00013 2.08232 A82 2.05460 -0.00050 -0.00067 0.00068 0.00002 2.05461 A83 2.14611 -0.00033 -0.00070 0.00080 0.00009 2.14620 A84 3.13734 0.00033 0.00299 -0.00126 0.00173 3.13907 A85 3.14437 -0.00010 -0.00182 0.00333 0.00152 3.14588 D1 0.00441 -0.00012 -0.00423 0.00769 0.00346 0.00787 D2 -3.13994 -0.00027 0.00202 -0.01079 -0.00880 3.13445 D3 0.00436 0.00012 0.00313 -0.00499 -0.00187 0.00250 D4 -3.11138 0.00006 0.00363 -0.00613 -0.00250 -3.11389 D5 1.26732 -0.00016 -0.03614 0.05173 0.01559 1.28291 D6 -0.84354 -0.00101 -0.03715 0.05045 0.01330 -0.83025 D7 -2.95054 -0.00099 -0.03720 0.05173 0.01454 -2.93601 D8 0.00886 0.00008 0.00165 -0.00214 -0.00049 0.00837 D9 3.05226 0.00010 -0.00251 0.00677 0.00425 3.05652 D10 -0.01072 -0.00011 -0.00183 0.00196 0.00014 -0.01058 D11 -3.14144 -0.00012 -0.00578 0.00917 0.00340 -3.13804 D12 -3.04351 -0.00011 0.00332 -0.00876 -0.00544 -3.04896 D13 0.10895 -0.00013 -0.00063 -0.00156 -0.00219 0.10677 D14 -1.57328 -0.00012 -0.00720 0.01349 0.00629 -1.56699 D15 2.56808 0.00009 -0.00561 0.01090 0.00530 2.57338 D16 0.52011 0.00002 -0.00782 0.01450 0.00668 0.52679 D17 1.44886 -0.00002 -0.01254 0.02490 0.01236 1.46122 D18 -0.69297 0.00019 -0.01095 0.02231 0.01137 -0.68160 D19 -2.74094 0.00011 -0.01316 0.02591 0.01275 -2.72819 D20 -0.00444 -0.00004 -0.00104 0.00173 0.00069 -0.00375 D21 3.12847 0.00000 -0.00037 0.00082 0.00045 3.12891 D22 -0.00169 -0.00002 0.00001 -0.00061 -0.00060 -0.00229 D23 -3.13444 -0.00006 -0.00068 0.00033 -0.00035 -3.13479 D24 0.00736 0.00006 0.00107 -0.00083 0.00024 0.00760 D25 3.13752 0.00008 0.00522 -0.00839 -0.00316 3.13436 D26 -0.01197 0.00009 0.00410 -0.00816 -0.00406 -0.01603 D27 3.13238 0.00023 -0.00215 0.01034 0.00817 3.14055 D28 0.01565 -0.00001 -0.00164 0.00424 0.00260 0.01825 D29 -3.13594 -0.00004 -0.00279 0.00532 0.00252 -3.13342 D30 0.94000 0.00032 -0.01848 0.02166 0.00319 0.94319 D31 3.06373 -0.00036 -0.02094 0.02717 0.00623 3.06996 D32 -1.10741 0.00007 -0.01783 0.02199 0.00416 -1.10325 D33 3.06522 0.00025 -0.01697 0.01871 0.00174 3.06696 D34 -1.09424 -0.00043 -0.01943 0.02421 0.00478 -1.08946 D35 1.01781 -0.00000 -0.01632 0.01903 0.00271 1.02052 D36 -1.12114 0.00035 -0.01604 0.01804 0.00200 -1.11914 D37 1.00259 -0.00033 -0.01850 0.02354 0.00504 1.00762 D38 3.11463 0.00010 -0.01539 0.01836 0.00297 3.11760 D39 -0.99985 -0.00076 -0.01962 -0.05520 -0.07481 -1.07466 D40 1.12507 -0.00167 -0.02484 -0.04913 -0.07397 1.05110 D41 -3.09561 -0.00083 -0.02279 -0.04820 -0.07099 3.11658 D42 -3.11605 -0.00052 -0.02012 -0.05456 -0.07468 3.09246 D43 -0.99114 -0.00142 -0.02534 -0.04849 -0.07384 -1.06498 D44 1.07137 -0.00058 -0.02329 -0.04756 -0.07086 1.00051 D45 1.07257 -0.00036 -0.02131 -0.05293 -0.07424 0.99834 D46 -3.08570 -0.00127 -0.02654 -0.04686 -0.07340 3.12409 D47 -1.02319 -0.00043 -0.02449 -0.04593 -0.07042 -1.09361 D48 -0.05158 0.00023 0.00832 0.00300 0.01132 -0.04027 D49 3.12457 0.00053 0.01514 -0.00395 0.01119 3.13575 D50 2.02472 -0.00027 0.00881 -0.00016 0.00864 2.03336 D51 -1.08231 0.00004 0.01562 -0.00711 0.00851 -1.07380 D52 -2.15911 0.00100 0.01193 -0.00279 0.00914 -2.14997 D53 1.01705 0.00130 0.01875 -0.00974 0.00901 1.02606 D54 1.01037 -0.00049 -0.00765 0.01506 0.00741 1.01777 D55 3.10726 -0.00041 -0.00666 0.01382 0.00716 3.11442 D56 -1.08215 -0.00038 -0.00436 0.00992 0.00556 -1.07660 D57 -1.11442 0.00059 -0.00028 0.00332 0.00305 -1.11137 D58 0.98248 0.00067 0.00071 0.00209 0.00280 0.98528 D59 3.07624 0.00070 0.00301 -0.00182 0.00120 3.07744 D60 3.09497 -0.00019 -0.00466 0.00869 0.00402 3.09899 D61 -1.09132 -0.00011 -0.00368 0.00745 0.00378 -1.08754 D62 1.00245 -0.00008 -0.00137 0.00355 0.00217 1.00462 D63 2.36269 -0.00008 -0.00792 0.00378 -0.00414 2.35855 D64 -0.78192 -0.00023 -0.00107 -0.01650 -0.01757 -0.79949 D65 -1.78265 -0.00025 -0.01340 0.01154 -0.00187 -1.78452 D66 1.35592 -0.00041 -0.00655 -0.00875 -0.01530 1.34062 D67 0.30142 -0.00031 -0.00939 0.00420 -0.00520 0.29622 D68 -2.84320 -0.00046 -0.00254 -0.01608 -0.01863 -2.86183 D69 -0.01200 -0.00009 -0.00157 0.00162 0.00005 -0.01196 D70 3.14044 -0.00006 -0.00031 0.00044 0.00013 3.14056 D71 3.10112 -0.00002 -0.00207 0.00278 0.00071 3.10183 D72 -0.02962 0.00001 -0.00081 0.00160 0.00079 -0.02884 D73 2.84961 0.00004 -0.00011 0.00086 0.00075 2.85036 D74 -0.28950 0.00003 -0.00088 0.00191 0.00103 -0.28847 D75 -0.30334 0.00001 -0.00143 0.00209 0.00066 -0.30268 D76 2.84073 -0.00001 -0.00220 0.00313 0.00094 2.84167 D77 3.13274 -0.00001 -0.00192 0.00324 0.00132 3.13405 D78 -0.02803 -0.00004 -0.00395 0.00627 0.00231 -0.02572 D79 -0.01132 -0.00000 -0.00116 0.00220 0.00104 -0.01028 D80 3.11109 -0.00003 -0.00319 0.00523 0.00204 3.11313 D81 -3.13632 0.00002 0.00199 -0.00325 -0.00126 -3.13758 D82 -0.00374 0.00004 0.00327 -0.00528 -0.00201 -0.00575 D83 0.00770 0.00001 0.00124 -0.00222 -0.00099 0.00671 D84 3.14028 0.00003 0.00252 -0.00425 -0.00173 3.13855 D85 0.00722 -0.00001 -0.00005 -0.00011 -0.00016 0.00706 D86 3.13889 -0.00002 -0.00058 0.00063 0.00005 3.13895 D87 -3.11542 0.00002 0.00199 -0.00315 -0.00116 -3.11657 D88 0.01626 0.00001 0.00146 -0.00240 -0.00094 0.01531 D89 3.13880 0.00001 0.00120 -0.00215 -0.00095 3.13785 D90 0.00058 0.00001 0.00120 -0.00199 -0.00079 -0.00021 D91 0.00709 0.00001 0.00170 -0.00286 -0.00115 0.00594 D92 -3.13113 0.00002 0.00171 -0.00270 -0.00099 -3.13212 D93 3.14082 0.00000 -0.00112 0.00212 0.00101 -3.14136 D94 0.00347 -0.00002 -0.00205 0.00336 0.00131 0.00478 D95 -0.00415 -0.00001 -0.00112 0.00197 0.00085 -0.00330 D96 -3.14149 -0.00003 -0.00205 0.00320 0.00115 -3.14035 D97 -0.00006 -0.00000 -0.00010 0.00015 0.00005 -0.00000 D98 -3.13259 -0.00003 -0.00138 0.00216 0.00078 -3.13180 D99 3.13727 0.00002 0.00083 -0.00107 -0.00025 3.13702 D100 0.00474 -0.00000 -0.00045 0.00093 0.00048 0.00522 D101 -3.10374 0.00005 0.00273 -0.00289 -0.00016 -3.10389 D102 0.03072 0.00010 -0.00013 0.00231 0.00219 0.03291 D103 0.00504 -0.00021 -0.00374 0.00372 -0.00002 0.00502 D104 3.13950 -0.00017 -0.00659 0.00892 0.00233 -3.14136 D105 -0.03135 0.00032 -0.00086 0.00420 0.00335 -0.02800 D106 3.10195 -0.00012 -0.00345 0.00395 0.00051 3.10246 D107 -3.13944 0.00064 0.00581 -0.00258 0.00322 -3.13621 D108 -0.00614 0.00020 0.00322 -0.00283 0.00039 -0.00575 D109 3.13786 0.00010 0.00202 -0.00232 -0.00030 3.13756 D110 -0.00063 0.00007 0.00186 -0.00237 -0.00051 -0.00113 D111 0.00346 0.00005 0.00491 -0.00758 -0.00266 0.00079 D112 -3.13503 0.00003 0.00476 -0.00763 -0.00287 -3.13790 D113 -3.14148 0.00007 0.00061 -0.00017 0.00044 -3.14104 D114 0.00130 -0.00006 -0.00129 0.00149 0.00020 0.00150 D115 -0.00301 0.00009 0.00077 -0.00012 0.00065 -0.00235 D116 3.13977 -0.00004 -0.00113 0.00154 0.00041 3.14018 D117 0.00202 -0.00011 -0.00136 0.00108 -0.00028 0.00174 D118 -3.13934 -0.00021 -0.00173 0.00048 -0.00125 -3.14059 D119 -3.14078 0.00002 0.00056 -0.00059 -0.00003 -3.14081 D120 0.00105 -0.00007 0.00019 -0.00120 -0.00100 0.00005 D121 3.13604 -0.00047 -0.00320 0.00017 -0.00304 3.13301 D122 0.00262 -0.00004 -0.00067 0.00042 -0.00024 0.00238 D123 -0.00578 -0.00037 -0.00284 0.00076 -0.00208 -0.00786 D124 -3.13920 0.00006 -0.00031 0.00102 0.00071 -3.13849 Item Value Threshold Converged? Maximum Force 0.002795 0.000002 NO RMS Force 0.000564 0.000001 NO Maximum Displacement 0.379519 0.000006 NO RMS Displacement 0.098322 0.000004 NO Predicted change in Energy=-2.890964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996235 7.965912 6.719424 2 9 0 -2.023076 10.770164 2.799886 3 9 0 2.483018 9.453328 0.074116 4 8 0 1.054185 8.426871 4.537594 5 7 0 1.081472 11.203222 5.078858 6 7 0 2.100018 10.943090 5.925619 7 7 0 2.709075 12.509600 4.413145 8 7 0 -0.525455 7.363791 6.490875 9 7 0 3.812729 4.227190 11.908586 10 6 0 3.049476 11.751304 5.487770 11 6 0 1.462558 12.129474 4.182933 12 6 0 -0.146408 10.445496 5.138126 13 6 0 -0.081576 9.192186 4.219225 14 6 0 -1.387136 8.348211 4.394216 15 6 0 -1.393628 7.138479 3.452635 16 6 0 -1.514567 7.883980 5.818358 17 6 0 -2.203121 7.267399 8.069498 18 6 0 -0.887553 7.018153 7.773316 19 6 0 3.016540 4.704616 11.207106 20 6 0 0.112492 6.427784 8.669680 21 6 0 -0.094240 6.379919 10.057461 22 6 0 0.853099 5.811918 10.894362 23 6 0 2.034867 5.287017 10.348341 24 6 0 2.257993 5.335568 8.964446 25 6 0 1.300619 5.902677 8.137296 26 6 0 0.068319 9.645340 2.775941 27 6 0 1.214968 9.322037 2.050032 28 6 0 1.362463 9.778115 0.748022 29 6 0 0.400763 10.557077 0.119674 30 6 0 -0.749736 10.883021 0.831715 31 6 0 -0.895034 10.425406 2.132664 32 1 0 4.018433 11.799993 5.966412 33 1 0 0.807227 12.496799 3.406502 34 1 0 0.849833 7.992008 5.390927 35 1 0 -2.240934 8.989212 4.161541 36 1 0 -2.743516 7.060222 8.982718 37 1 0 -0.993864 6.804013 10.491706 38 1 0 0.688804 5.780039 11.966426 39 1 0 3.172611 4.927473 8.546521 40 1 0 1.464058 5.934570 7.065556 41 1 0 1.988018 8.718724 2.509742 42 1 0 0.549983 10.897382 -0.899443 43 1 0 -1.534678 11.488041 0.390479 44 1 0 -0.977972 11.091957 4.858072 45 1 0 -0.278540 10.137952 6.175848 46 1 0 -0.521780 6.508159 3.642372 47 1 0 -2.296904 6.542493 3.603809 48 1 0 -1.367024 7.465632 2.409848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916670 0.000000 3 F 8.740409 5.428514 0.000000 4 O 4.623717 4.240305 4.797689 0.000000 5 N 5.458876 3.875496 5.483968 2.828752 0.000000 6 N 5.955292 5.176873 6.050304 3.058062 1.349855 7 N 7.649482 5.293533 5.312163 4.407134 2.190637 8 N 2.553339 5.241150 7.388632 2.727766 4.395138 9 N 9.341704 12.642608 13.005205 8.920673 10.137553 10 C 7.238562 5.823928 5.908403 3.991977 2.083421 11 C 6.606805 3.988758 5.008540 3.741901 1.343819 12 C 4.095162 3.015735 5.791587 2.424234 1.444074 13 C 4.031126 2.876449 4.881318 1.406065 2.477078 14 C 2.853409 2.968529 5.904460 2.446792 3.835863 15 C 3.731608 3.743184 5.639265 2.971342 5.029200 16 C 1.736079 4.207115 7.172159 2.921228 4.278276 17 C 1.714541 6.330134 9.521782 4.942546 5.934912 18 C 2.540763 6.332615 8.750344 4.027993 5.352753 19 C 8.181002 11.526923 12.115213 7.885963 9.139573 20 C 3.979136 7.607326 9.415787 4.685859 6.052912 21 C 4.698876 8.698682 10.758964 5.998153 7.030864 22 C 6.073480 9.918524 11.532312 6.876548 7.933372 23 C 6.757034 10.174034 11.095886 6.677215 7.979843 24 C 6.290130 9.266293 9.800233 5.531937 7.135219 25 C 4.972952 7.951561 8.889324 4.403424 6.123549 26 C 5.269062 2.374813 3.628706 2.357969 2.959206 27 C 6.432459 3.625504 2.351475 2.648610 3.567978 28 C 7.611831 4.081199 1.347323 4.035065 4.567935 29 C 7.861961 3.619936 2.357144 4.948006 5.047215 30 C 6.944163 2.346877 3.615062 4.797952 4.636170 31 C 5.612710 1.355183 4.073548 3.684736 3.632028 32 H 8.029493 6.898352 6.525603 4.712350 3.125640 33 H 6.780170 3.370440 4.814124 4.231391 2.131977 34 H 4.069130 4.762904 5.750759 0.979307 3.234647 35 H 2.856639 2.252411 6.264038 3.363845 4.096546 36 H 2.450845 7.246387 10.602208 6.004115 6.858215 37 H 4.426015 8.715143 11.297511 6.502278 7.277292 38 H 6.774111 10.783371 12.575345 7.894730 8.775175 39 H 7.115129 9.703403 9.630190 5.727567 7.468774 40 H 4.913285 7.330690 7.893046 3.573535 5.643761 41 H 6.567413 4.514583 2.591707 2.251534 3.687127 42 H 8.900354 4.507976 2.601871 5.993247 6.009667 43 H 7.388984 2.561078 4.514646 5.768148 5.376454 44 H 4.160549 2.330648 6.127789 3.366757 2.074232 45 H 3.521235 3.852301 6.732462 2.718056 2.046417 46 H 4.209064 4.596559 5.516819 2.639420 5.165029 47 H 3.496032 4.312131 6.616597 3.956340 5.942356 48 H 4.634334 3.391529 4.922338 3.363559 5.204644 6 7 8 9 10 6 N 0.000000 7 N 2.261080 0.000000 8 N 4.474819 6.423278 0.000000 9 N 9.156014 11.224884 7.616409 0.000000 10 C 1.321511 1.358567 5.747749 9.920772 0.000000 11 C 2.202457 1.323366 5.656017 11.298456 2.088999 12 C 2.431908 3.597208 3.386815 10.009057 3.470023 13 C 3.276705 4.339421 2.949654 9.947014 4.238134 14 C 4.608561 5.839218 2.471347 10.024329 5.697405 15 C 5.726803 6.826690 3.167868 10.348181 6.720201 16 C 4.736547 6.419512 1.304307 8.879362 5.991324 17 C 6.051770 8.060971 2.305624 7.757056 7.372957 18 C 5.267323 7.374448 1.376675 6.854384 6.567087 19 C 8.225124 10.352305 6.469912 1.163584 9.075665 20 C 5.645186 7.864403 2.455662 5.387474 6.862237 21 C 6.535245 8.791467 3.724847 4.829629 7.721192 22 C 7.250664 9.503145 4.868204 3.507054 8.326560 23 C 7.180242 9.372663 5.074276 2.591986 8.151171 24 C 6.379947 8.507911 4.240262 3.509084 7.339985 25 C 5.562042 7.713915 2.860088 4.831209 6.654692 26 C 3.966413 4.225875 4.399860 11.259758 4.547131 27 C 4.293170 4.239955 5.156054 11.397233 4.591819 28 C 5.358047 4.765239 6.509498 12.703337 5.404137 29 C 6.061805 5.251147 7.186597 13.808963 6.103959 30 C 5.837171 5.237917 6.667937 13.704498 6.071802 31 C 4.860539 4.747005 5.338921 12.495982 5.345456 32 H 2.101491 2.151883 6.371960 9.628037 1.081825 33 H 3.229748 2.151864 6.134914 12.235396 3.148829 34 H 3.249268 4.982116 1.869748 8.089035 4.356617 35 H 5.076758 6.079393 3.318232 10.924303 6.113630 36 H 6.919707 8.961444 3.349811 7.718233 8.232841 37 H 6.895884 9.122192 4.066866 5.634794 8.115643 38 H 8.070933 10.316033 5.827894 3.489067 9.121500 39 H 6.648852 8.648024 4.882317 3.493369 7.479024 40 H 5.175826 7.198359 2.516166 5.646799 6.231962 41 H 4.077814 4.302744 4.899266 10.575524 4.380854 42 H 6.999012 5.956887 8.261939 14.804816 6.911811 43 H 6.644227 5.935896 7.432550 14.628107 6.860477 44 H 3.261264 3.975172 4.095124 10.944660 4.129358 45 H 2.523569 4.202104 2.802887 9.194556 3.761920 46 H 5.635216 6.859286 2.974238 9.608386 6.606809 47 H 6.639953 7.830787 3.485357 10.566815 7.698364 48 H 6.039349 6.787444 4.168140 11.293510 6.880847 11 12 13 14 15 11 C 0.000000 12 C 2.517330 0.000000 13 C 3.318633 1.555432 0.000000 14 C 4.739551 2.547825 1.564418 0.000000 15 C 5.796651 3.915711 2.554771 1.532993 0.000000 16 C 5.437105 2.982606 2.514378 1.503306 2.483353 17 C 7.223736 4.787829 4.798996 3.916846 4.689064 18 C 6.673790 4.386365 4.243535 3.665645 4.351881 19 C 10.338393 8.932774 8.863808 8.892897 9.246896 20 C 7.379895 5.355457 5.242723 4.921028 5.476408 21 C 8.366068 6.382123 6.480279 6.133359 6.774035 22 C 9.237219 7.456762 7.540377 7.328255 7.885863 23 C 9.228164 7.649458 7.569395 7.518817 7.920432 24 C 8.345821 6.821527 6.547076 6.576472 6.853092 25 C 7.378090 5.632594 5.299304 5.216830 5.543665 26 C 3.177177 2.503253 1.520159 2.533714 2.979858 27 C 3.534441 3.556941 2.530471 3.635173 3.679673 28 C 4.163835 4.689894 3.804972 4.785359 4.677462 29 C 4.484408 5.049427 4.347631 5.132971 5.100518 30 C 4.204587 4.370425 3.844552 4.418480 4.615779 31 C 3.558889 3.097361 2.556615 3.109907 3.576983 32 H 3.133983 4.457199 5.163661 6.603543 7.572264 33 H 1.080386 2.848822 3.517236 4.795997 5.792882 34 H 4.353539 2.660076 1.918551 2.474741 3.085223 35 H 4.855672 2.731578 2.169643 1.092699 2.155386 36 H 8.150234 5.743339 5.858504 4.955102 5.692990 37 H 8.613661 6.529885 6.773453 6.302268 7.058342 38 H 10.074561 8.312024 8.500315 8.260956 8.869414 39 H 8.592671 7.285714 6.892243 7.052261 7.189351 40 H 6.832741 5.163046 4.593762 4.592497 4.761193 41 H 3.835217 3.800778 2.725751 3.883322 3.849903 42 H 5.308614 6.094374 5.432064 6.186561 6.070219 43 H 4.876225 5.055130 4.694864 5.090208 5.321220 44 H 2.736502 1.089881 2.195627 2.812599 4.216397 45 H 3.311993 1.090371 2.182119 2.757965 4.201921 46 H 5.985731 4.228570 2.780385 2.167926 1.092438 47 H 6.758942 4.712981 3.508175 2.170954 1.092685 48 H 5.736008 4.220544 2.811976 2.171881 1.093225 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.228152 1.371337 0.000000 19 C 7.725146 6.607367 5.690809 0.000000 20 C 3.591360 2.535199 1.467002 4.223900 0.000000 21 C 4.716940 3.031006 2.500801 3.715545 1.403911 22 C 5.972025 4.408940 3.771710 2.450389 2.424251 23 C 6.313750 5.203420 4.262408 1.428408 2.795492 24 C 5.533938 4.943120 3.760896 2.450106 2.425488 25 C 4.150699 3.760752 2.482915 3.715301 1.403857 26 C 3.855414 6.231836 5.726217 10.207218 6.714967 27 C 4.870180 7.220723 6.518010 10.412408 7.308345 28 C 6.129711 8.521801 7.876212 11.741754 8.691364 29 C 6.579434 8.988988 8.530064 12.807215 9.499304 30 C 5.869057 8.220131 7.946196 12.649358 9.056836 31 C 4.519625 6.850554 6.589870 11.418114 7.728433 32 H 6.780204 7.979668 7.085167 8.877671 7.171099 33 H 5.699638 7.625769 7.208114 11.244937 8.063290 34 H 2.405151 4.125570 3.105267 7.023496 3.706844 35 H 2.119951 4.270620 4.331470 9.779508 5.694107 36 H 3.493146 1.081167 2.215632 6.608708 2.941897 37 H 4.824690 2.746656 2.728882 4.582860 2.164567 38 H 6.861497 5.075580 4.647580 2.674220 3.408847 39 H 6.176847 5.882287 4.631816 2.674459 3.410341 40 H 3.771990 4.028962 2.684242 4.590797 2.154810 41 H 4.889973 7.112164 6.234265 9.634057 6.834533 42 H 7.646686 10.059734 9.608937 13.820375 10.570564 43 H 6.515484 8.787944 8.654765 13.554625 9.841979 44 H 3.391342 5.142128 5.010260 9.852131 6.121436 45 H 2.595371 3.940811 3.557519 8.105075 4.487477 46 H 2.759243 4.796123 4.178347 8.543868 5.067799 47 H 2.704786 4.525115 4.426885 9.456247 5.610829 48 H 3.437255 5.724508 5.403417 10.209338 6.515488 21 22 23 24 25 21 C 0.000000 22 C 1.385813 0.000000 23 C 2.410839 1.403651 0.000000 24 C 2.796132 2.434176 1.402607 0.000000 25 C 2.420832 2.794623 2.409746 1.386489 0.000000 26 C 7.981850 9.012200 8.955642 7.852795 6.653587 27 C 8.630702 9.522292 9.263668 8.049159 6.982417 28 C 10.016755 10.905887 10.620179 9.383380 8.344113 29 C 10.791354 11.781980 11.621939 10.437598 9.314261 30 C 10.286983 11.381653 11.385757 10.293784 9.076305 31 C 8.933625 10.055226 10.123473 9.084122 7.831448 32 H 7.939016 8.376220 8.096585 7.340037 6.846721 33 H 9.080976 10.037817 10.083511 9.180343 8.130578 34 H 5.026594 5.919510 5.770376 4.670078 3.480094 35 H 6.795483 8.062202 8.382435 7.527108 6.154342 36 H 2.938800 4.260080 5.276564 5.290544 4.290650 37 H 1.085240 2.134866 3.390434 3.881163 3.408856 38 H 2.148757 1.085048 2.161748 3.416400 3.879638 39 H 3.881348 3.416831 2.161084 1.085233 2.150080 40 H 3.402665 3.879184 3.394381 2.143576 1.084600 41 H 8.171528 8.946474 8.557011 7.292587 6.330245 42 H 11.869130 12.847087 12.656765 11.451959 10.352448 43 H 11.028070 12.175853 12.261866 11.213839 9.962348 44 H 7.072336 8.226082 8.539179 7.776232 6.547818 45 H 5.405895 6.500734 6.803904 6.105175 4.927329 46 H 6.430599 7.413933 7.279949 6.117727 4.887954 47 H 6.821128 7.975488 8.113518 7.137239 5.822718 48 H 7.828457 8.924723 8.907238 7.787211 6.508672 26 27 28 29 30 26 C 0.000000 27 C 1.395089 0.000000 28 C 2.409335 1.387441 0.000000 29 C 2.827993 2.431982 1.387974 0.000000 30 C 2.445626 2.789450 2.385206 1.391721 0.000000 31 C 1.396552 2.382512 2.726264 2.397615 1.386720 32 H 5.515890 5.416430 6.194656 6.986897 7.066922 33 H 3.012377 3.476403 3.842791 3.838095 3.414372 34 H 3.190990 3.614399 5.000953 5.879401 5.630541 35 H 2.771829 4.063558 5.025828 5.076756 4.110709 36 H 7.287889 8.297442 9.594594 10.033347 9.221053 37 H 8.290621 9.081918 10.456430 11.117982 10.488724 38 H 9.989522 10.543124 11.928579 12.776877 12.332543 39 H 8.074311 8.083869 9.360660 10.506539 10.505789 40 H 5.841121 6.057430 7.395566 8.410913 8.261285 41 H 2.148191 1.083017 2.148787 3.407543 3.872371 42 H 3.912551 3.409299 2.151052 1.084745 2.164805 43 H 3.414026 3.873789 3.383063 2.164708 1.084837 44 H 2.742753 3.978278 4.908801 4.963811 4.038229 45 H 3.452875 4.463031 5.681872 6.108549 5.416356 46 H 3.307691 3.670116 4.756074 5.445569 5.204918 47 H 3.988396 4.740605 5.658245 5.960998 5.377585 48 H 2.635404 3.200373 3.944533 4.234029 3.814460 31 32 33 34 35 31 C 0.000000 32 H 6.381949 0.000000 33 H 2.968337 4.165396 0.000000 34 H 4.425185 4.987180 4.922692 0.000000 35 H 2.826736 7.094908 4.707922 3.472556 0.000000 36 H 7.852680 8.791330 8.559108 5.165399 5.217024 37 H 9.110314 8.400073 9.265628 5.552341 6.811847 38 H 10.990489 9.128332 10.881231 6.939447 8.932994 39 H 9.376064 7.389446 9.450373 4.974380 8.064258 40 H 7.075758 6.491235 7.542079 2.722996 5.611694 41 H 3.371490 5.056221 4.058607 3.181950 4.548147 42 H 3.391830 7.744986 4.600594 6.935406 6.086369 43 H 2.138585 7.875619 3.949494 6.550772 4.578630 44 H 2.806958 5.166604 2.695844 3.637924 2.549855 45 H 4.100004 4.611965 3.796357 2.548411 3.037767 46 H 4.214660 7.349708 6.138868 2.672185 3.062785 47 H 4.382524 8.550245 6.717761 3.898312 2.510106 48 H 3.009962 7.774251 5.570756 3.752113 2.480614 36 37 38 39 40 36 H 0.000000 37 H 2.324644 0.000000 38 H 4.724638 2.460629 0.000000 39 H 6.303923 4.966353 4.311834 0.000000 40 H 4.758812 4.305324 4.964214 2.475208 0.000000 41 H 8.187641 8.733240 9.987627 7.226310 5.364838 42 H 11.100813 12.202352 13.846914 11.477989 9.429011 43 H 9.741327 11.147528 13.096858 11.476962 9.186409 44 H 6.031976 7.079869 9.029026 8.296557 6.118426 45 H 4.840150 5.500315 7.311494 6.684282 4.636447 46 H 5.810351 6.871955 8.443077 6.340172 3.998843 47 H 5.422192 7.014943 8.912303 7.546807 5.147631 48 H 6.727682 8.117475 9.919467 8.044209 5.659928 41 42 43 44 45 41 H 0.000000 42 H 4.293837 0.000000 43 H 4.956791 2.521624 0.000000 44 H 4.465869 5.959990 4.519534 0.000000 45 H 4.537821 7.164002 6.072159 1.770838 0.000000 46 H 3.531081 6.406406 6.033241 4.764161 4.433177 47 H 4.928846 6.881069 5.946842 4.900038 4.859681 48 H 3.582810 5.138408 4.503969 4.392652 4.744349 46 47 48 46 H 0.000000 47 H 1.775875 0.000000 48 H 1.774910 1.772683 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314643 0.0734554 0.0659261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3834180321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3131.3291104723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.029528 -0.000332 -0.003242 Rot= 1.000000 -0.000264 -0.000436 0.000841 Ang= -0.11 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3051 2948. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1613 1396. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25880521 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000418174 0.000883069 -0.000253311 2 9 -0.000718886 0.000578278 0.000374997 3 9 -0.001458066 0.000409573 0.000669269 4 8 -0.002520085 0.000380471 0.000474354 5 7 0.000024064 -0.001351601 0.001436665 6 7 -0.000417931 -0.001248813 0.000809823 7 7 -0.001408785 -0.000055784 -0.000644851 8 7 -0.000306877 0.000988479 0.000389498 9 7 -0.000611407 0.000519687 -0.000680327 10 6 -0.002161201 0.000194262 -0.001233514 11 6 0.002550016 0.001554745 0.000226489 12 6 0.001589920 -0.000168932 -0.000361820 13 6 0.000662500 -0.000051299 0.000386210 14 6 0.000714014 -0.000062957 0.000349201 15 6 -0.000054962 -0.000266611 0.000278163 16 6 0.000481082 -0.000503224 -0.000650180 17 6 -0.000016353 -0.000269598 -0.000121308 18 6 0.000495604 -0.000051938 -0.000131132 19 6 0.000985401 -0.000936106 0.001275915 20 6 0.000388277 -0.000065487 0.000123839 21 6 0.000545445 -0.000372910 -0.000874176 22 6 0.000342284 -0.000054968 -0.001076580 23 6 0.000135162 0.000081955 0.000018352 24 6 -0.001090782 0.000390897 0.000746750 25 6 -0.000699855 0.000209773 0.000263397 26 6 0.000162343 -0.000103871 -0.000604871 27 6 -0.000241826 0.000008420 0.000312689 28 6 0.001426929 -0.000265125 -0.000809462 29 6 0.000081100 -0.000139892 -0.000002250 30 6 0.000053514 -0.000110015 0.000209992 31 6 0.000719699 0.000135937 -0.000311383 32 1 -0.000265037 -0.000034377 -0.000141134 33 1 0.000180214 0.000021230 -0.000417280 34 1 0.001192497 -0.000459446 -0.000764591 35 1 -0.000192436 0.000243264 -0.000050103 36 1 0.000132072 -0.000103351 -0.000114215 37 1 -0.000170203 0.000242450 -0.000146184 38 1 0.000394133 -0.000163393 0.000066363 39 1 0.000069664 -0.000008446 0.000354913 40 1 -0.000300752 0.000306282 -0.000145073 41 1 -0.000006120 0.000173738 0.000199552 42 1 0.000188480 -0.000087304 0.000097803 43 1 -0.000152756 0.000002716 0.000115064 44 1 -0.000401975 0.000328222 -0.000607281 45 1 0.000022057 -0.000422270 0.000707102 46 1 0.000162360 0.000219059 0.000037284 47 1 -0.000139504 -0.000363756 0.000026653 48 1 0.000055142 -0.000151033 0.000190689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550016 RMS 0.000649589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775966 RMS 0.000508872 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-04 DEPred=-2.89D-04 R= 3.67D-01 Trust test= 3.67D-01 RLast= 2.27D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00245 0.00331 0.00516 0.00646 0.00832 Eigenvalues --- 0.01152 0.01204 0.01292 0.01505 0.01665 Eigenvalues --- 0.01701 0.01715 0.01761 0.01802 0.01898 Eigenvalues --- 0.02015 0.02066 0.02082 0.02127 0.02135 Eigenvalues --- 0.02168 0.02170 0.02177 0.02183 0.02199 Eigenvalues --- 0.02204 0.02211 0.02217 0.02226 0.02231 Eigenvalues --- 0.02242 0.02247 0.02275 0.02355 0.02402 Eigenvalues --- 0.02468 0.02523 0.02560 0.04347 0.04562 Eigenvalues --- 0.04957 0.05396 0.05566 0.05607 0.05622 Eigenvalues --- 0.05908 0.06676 0.07407 0.09430 0.12454 Eigenvalues --- 0.15451 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16055 0.16364 0.16393 Eigenvalues --- 0.17501 0.19069 0.20796 0.21857 0.22032 Eigenvalues --- 0.22361 0.22678 0.23239 0.23496 0.23721 Eigenvalues --- 0.23733 0.24332 0.24621 0.24918 0.24986 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25123 Eigenvalues --- 0.26367 0.27320 0.28808 0.29178 0.29790 Eigenvalues --- 0.30595 0.31522 0.33318 0.34338 0.34442 Eigenvalues --- 0.34455 0.34581 0.34697 0.34815 0.35283 Eigenvalues --- 0.35357 0.35362 0.35392 0.35423 0.35441 Eigenvalues --- 0.35634 0.35859 0.35889 0.35953 0.36107 Eigenvalues --- 0.37945 0.40622 0.41219 0.41643 0.42335 Eigenvalues --- 0.42886 0.43015 0.44613 0.45349 0.46235 Eigenvalues --- 0.46566 0.46731 0.46848 0.46859 0.47538 Eigenvalues --- 0.47746 0.47890 0.48206 0.49536 0.52152 Eigenvalues --- 0.52287 0.53427 0.54274 0.56005 0.59621 Eigenvalues --- 0.63409 0.64185 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.36562074D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37745 0.25640 0.27794 0.08822 Iteration 1 RMS(Cart)= 0.04865050 RMS(Int)= 0.00021857 Iteration 2 RMS(Cart)= 0.00065633 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28071 0.00003 0.00224 -0.00097 0.00127 3.28199 R2 3.24001 0.00044 0.00100 0.00028 0.00128 3.24130 R3 2.56092 0.00093 0.00155 0.00013 0.00168 2.56260 R4 2.54607 -0.00165 -0.00351 0.00013 -0.00338 2.54269 R5 2.65708 -0.00110 -0.00320 0.00022 -0.00298 2.65410 R6 1.85062 -0.00071 -0.00301 0.00061 -0.00240 1.84822 R7 2.55086 -0.00130 -0.00010 -0.00105 -0.00115 2.54971 R8 2.53945 0.00149 0.00212 0.00055 0.00266 2.54211 R9 2.72891 -0.00175 -0.00343 -0.00032 -0.00375 2.72515 R10 2.49729 -0.00012 -0.00025 -0.00003 -0.00028 2.49702 R11 2.56732 -0.00025 -0.00036 -0.00011 -0.00047 2.56685 R12 2.50080 -0.00278 -0.00261 -0.00111 -0.00372 2.49708 R13 2.46478 -0.00059 -0.00128 0.00016 -0.00112 2.46367 R14 2.60154 -0.00064 -0.00058 -0.00025 -0.00083 2.60071 R15 2.19885 -0.00104 -0.00052 -0.00013 -0.00066 2.19820 R16 2.04435 -0.00030 -0.00021 -0.00034 -0.00055 2.04380 R17 2.04163 0.00020 0.00036 0.00005 0.00040 2.04203 R18 2.93934 -0.00109 -0.00042 -0.00084 -0.00126 2.93808 R19 2.05958 0.00066 0.00074 0.00050 0.00125 2.06082 R20 2.06050 0.00079 0.00087 0.00023 0.00109 2.06160 R21 2.95632 -0.00115 -0.00161 -0.00000 -0.00161 2.95471 R22 2.87268 -0.00005 0.00074 -0.00083 -0.00009 2.87259 R23 2.89694 0.00011 -0.00016 0.00019 0.00003 2.89697 R24 2.84084 -0.00127 -0.00155 -0.00052 -0.00207 2.83877 R25 2.06490 0.00030 0.00063 0.00005 0.00068 2.06558 R26 2.06441 0.00001 -0.00017 -0.00002 -0.00020 2.06421 R27 2.06488 0.00032 0.00027 0.00028 0.00055 2.06542 R28 2.06590 -0.00023 -0.00000 -0.00018 -0.00018 2.06572 R29 2.59145 0.00014 0.00012 0.00004 0.00016 2.59161 R30 2.04311 -0.00014 -0.00013 -0.00014 -0.00027 2.04283 R31 2.77223 -0.00011 -0.00019 0.00009 -0.00009 2.77214 R32 2.69930 0.00078 0.00078 0.00048 0.00126 2.70056 R33 2.65301 -0.00094 -0.00090 -0.00051 -0.00141 2.65160 R34 2.65291 -0.00125 -0.00095 -0.00074 -0.00169 2.65122 R35 2.61881 0.00026 -0.00019 0.00031 0.00012 2.61893 R36 2.05081 0.00018 0.00038 0.00006 0.00044 2.05124 R37 2.65252 -0.00095 -0.00058 -0.00068 -0.00126 2.65126 R38 2.05044 0.00001 0.00019 -0.00007 0.00012 2.05056 R39 2.65054 -0.00068 -0.00061 -0.00042 -0.00102 2.64952 R40 2.62009 0.00039 -0.00010 0.00038 0.00028 2.62037 R41 2.05079 -0.00008 0.00013 -0.00015 -0.00002 2.05077 R42 2.04960 0.00011 0.00014 -0.00000 0.00014 2.04974 R43 2.63634 -0.00047 -0.00011 -0.00045 -0.00056 2.63578 R44 2.63910 0.00012 -0.00014 0.00017 0.00003 2.63913 R45 2.62188 -0.00004 0.00044 -0.00026 0.00018 2.62206 R46 2.04661 -0.00002 -0.00007 0.00005 -0.00002 2.04659 R47 2.62289 -0.00025 0.00034 -0.00032 0.00003 2.62292 R48 2.62997 0.00020 -0.00009 0.00022 0.00013 2.63010 R49 2.04987 -0.00009 -0.00000 -0.00011 -0.00011 2.04976 R50 2.62052 -0.00027 -0.00026 -0.00011 -0.00037 2.62015 R51 2.05005 0.00007 0.00011 0.00003 0.00014 2.05019 A1 1.56547 -0.00056 -0.00098 -0.00035 -0.00134 1.56413 A2 1.84465 0.00237 0.00476 0.00229 0.00705 1.85170 A3 1.91460 0.00067 -0.00068 0.00183 0.00115 1.91574 A4 2.11149 -0.00062 -0.00274 -0.00057 -0.00330 2.10819 A5 2.25256 -0.00005 0.00287 -0.00101 0.00187 2.25443 A6 1.78895 -0.00177 0.00002 -0.00354 -0.00352 1.78543 A7 1.78573 -0.00076 0.00079 -0.00261 -0.00182 1.78391 A8 1.96166 0.00017 -0.00004 0.00043 0.00038 1.96204 A9 2.00801 0.00172 -0.00006 0.00390 0.00383 2.01185 A10 2.12285 -0.00087 0.00027 -0.00209 -0.00181 2.12104 A11 2.15228 -0.00085 -0.00021 -0.00181 -0.00201 2.15027 A12 1.92743 0.00014 -0.00008 0.00042 0.00034 1.92777 A13 2.14297 0.00022 -0.00023 0.00084 0.00061 2.14358 A14 2.21268 -0.00036 0.00035 -0.00126 -0.00090 2.21178 A15 1.94240 0.00033 -0.00155 0.00161 0.00006 1.94245 A16 1.90390 0.00000 0.00309 -0.00099 0.00210 1.90600 A17 1.86512 -0.00012 -0.00101 -0.00079 -0.00181 1.86332 A18 1.93685 -0.00028 -0.00216 0.00003 -0.00213 1.93472 A19 1.91774 -0.00019 0.00098 -0.00090 0.00008 1.91782 A20 1.89588 0.00026 0.00077 0.00102 0.00179 1.89767 A21 1.91609 0.00073 0.00201 -0.00046 0.00155 1.91765 A22 1.93386 -0.00037 -0.00444 0.00160 -0.00284 1.93101 A23 1.87295 -0.00049 0.00003 -0.00127 -0.00125 1.87170 A24 1.91116 -0.00088 -0.00018 0.00028 0.00010 1.91126 A25 1.90161 -0.00012 -0.00059 0.00004 -0.00055 1.90106 A26 1.92763 0.00116 0.00325 -0.00023 0.00301 1.93064 A27 1.93966 0.00056 -0.00118 0.00083 -0.00034 1.93932 A28 1.92123 -0.00126 -0.00597 0.00105 -0.00491 1.91632 A29 1.88787 0.00028 0.00261 -0.00066 0.00194 1.88981 A30 1.91539 0.00038 0.00072 -0.00122 -0.00047 1.91492 A31 1.90586 0.00000 0.00290 0.00024 0.00314 1.90900 A32 1.89298 0.00003 0.00102 -0.00026 0.00075 1.89373 A33 1.92331 -0.00042 -0.00229 -0.00000 -0.00229 1.92102 A34 1.92724 0.00032 0.00170 0.00046 0.00215 1.92939 A35 1.92796 0.00014 0.00001 -0.00007 -0.00006 1.92790 A36 1.89758 0.00003 0.00077 -0.00023 0.00055 1.89813 A37 1.89538 0.00001 -0.00092 -0.00026 -0.00118 1.89420 A38 1.89158 -0.00008 0.00074 0.00009 0.00083 1.89241 A39 1.98059 0.00041 0.00052 0.00023 0.00076 1.98135 A40 2.15252 -0.00005 -0.00155 0.00066 -0.00087 2.15165 A41 2.14998 -0.00036 0.00108 -0.00091 0.00020 2.15018 A42 1.92596 0.00021 0.00003 0.00060 0.00064 1.92660 A43 2.10827 0.00000 0.00129 -0.00044 0.00085 2.10912 A44 2.24862 -0.00020 -0.00134 -0.00011 -0.00145 2.24717 A45 1.99094 -0.00023 0.00050 -0.00090 -0.00040 1.99054 A46 2.08395 -0.00016 -0.00075 0.00047 -0.00028 2.08368 A47 2.20824 0.00039 0.00025 0.00041 0.00066 2.20890 A48 2.11453 0.00041 0.00094 0.00017 0.00112 2.11565 A49 2.08949 -0.00009 -0.00042 0.00032 -0.00010 2.08939 A50 2.07916 -0.00032 -0.00052 -0.00049 -0.00101 2.07815 A51 2.10630 0.00024 0.00030 0.00033 0.00063 2.10693 A52 2.09935 -0.00038 -0.00111 -0.00046 -0.00157 2.09778 A53 2.07739 0.00014 0.00079 0.00012 0.00091 2.07830 A54 2.08735 0.00040 0.00097 0.00033 0.00131 2.08866 A55 2.10042 0.00024 0.00119 0.00034 0.00154 2.10196 A56 2.09536 -0.00064 -0.00217 -0.00068 -0.00285 2.09252 A57 2.09118 0.00031 0.00061 0.00032 0.00093 2.09211 A58 2.09205 0.00060 0.00141 0.00046 0.00188 2.09393 A59 2.09995 -0.00092 -0.00202 -0.00078 -0.00280 2.09714 A60 2.08625 0.00064 0.00158 0.00055 0.00213 2.08838 A61 2.09557 -0.00067 -0.00214 -0.00068 -0.00282 2.09275 A62 2.10135 0.00004 0.00056 0.00013 0.00070 2.10205 A63 2.10731 -0.00004 -0.00033 0.00007 -0.00026 2.10706 A64 2.08434 -0.00041 -0.00160 -0.00033 -0.00193 2.08241 A65 2.09149 0.00045 0.00194 0.00026 0.00220 2.09369 A66 2.10132 -0.00066 -0.00052 -0.00121 -0.00173 2.09958 A67 2.13627 0.00039 0.00004 0.00072 0.00076 2.13702 A68 2.04512 0.00026 0.00036 0.00039 0.00075 2.04587 A69 2.09381 -0.00000 0.00047 -0.00024 0.00023 2.09403 A70 2.08853 -0.00016 -0.00126 0.00006 -0.00120 2.08733 A71 2.10084 0.00017 0.00077 0.00019 0.00096 2.10180 A72 2.06981 0.00025 0.00146 -0.00014 0.00132 2.07113 A73 2.07729 -0.00015 -0.00011 -0.00017 -0.00027 2.07701 A74 2.13609 -0.00010 -0.00136 0.00031 -0.00105 2.13504 A75 2.06304 0.00007 0.00099 -0.00018 0.00081 2.06385 A76 2.10142 -0.00025 -0.00200 0.00013 -0.00187 2.09955 A77 2.11872 0.00017 0.00101 0.00005 0.00106 2.11979 A78 2.08210 0.00002 -0.00012 0.00011 -0.00001 2.08209 A79 2.11843 0.00017 0.00109 0.00002 0.00111 2.11953 A80 2.08266 -0.00019 -0.00097 -0.00013 -0.00110 2.08156 A81 2.08232 0.00041 0.00072 0.00052 0.00124 2.08356 A82 2.05461 -0.00015 -0.00038 -0.00017 -0.00054 2.05407 A83 2.14620 -0.00026 -0.00034 -0.00038 -0.00072 2.14548 A84 3.13907 0.00018 0.00097 0.00279 0.00376 3.14282 A85 3.14588 -0.00021 -0.00248 -0.00113 -0.00361 3.14227 D1 0.00787 -0.00039 -0.00475 -0.00326 -0.00801 -0.00014 D2 3.13445 -0.00000 0.00725 -0.00476 0.00249 3.13694 D3 0.00250 0.00032 0.00304 0.00325 0.00630 0.00880 D4 -3.11389 0.00017 0.00341 0.00136 0.00477 -3.10912 D5 1.28291 -0.00012 -0.02636 0.00470 -0.02166 1.26125 D6 -0.83025 0.00075 -0.02458 0.00362 -0.02096 -0.85121 D7 -2.93601 -0.00015 -0.02595 0.00377 -0.02219 -2.95820 D8 0.00837 0.00007 0.00108 0.00063 0.00171 0.01009 D9 3.05652 0.00006 -0.00400 0.00307 -0.00096 3.05556 D10 -0.01058 -0.00006 -0.00085 -0.00085 -0.00170 -0.01228 D11 -3.13804 -0.00020 -0.00480 -0.00069 -0.00548 3.13966 D12 -3.04896 -0.00002 0.00523 -0.00359 0.00162 -3.04733 D13 0.10677 -0.00016 0.00128 -0.00343 -0.00216 0.10461 D14 -1.56699 0.00001 -0.00750 0.00358 -0.00391 -1.57090 D15 2.57338 0.00014 -0.00586 0.00317 -0.00270 2.57068 D16 0.52679 -0.00010 -0.00782 0.00291 -0.00491 0.52188 D17 1.46122 0.00003 -0.01400 0.00671 -0.00729 1.45393 D18 -0.68160 0.00016 -0.01237 0.00629 -0.00607 -0.68768 D19 -2.72819 -0.00008 -0.01433 0.00604 -0.00829 -2.73647 D20 -0.00375 -0.00007 -0.00101 -0.00025 -0.00127 -0.00502 D21 3.12891 0.00001 -0.00047 0.00032 -0.00015 3.12877 D22 -0.00229 0.00004 0.00053 -0.00022 0.00031 -0.00198 D23 -3.13479 -0.00004 -0.00004 -0.00080 -0.00083 -3.13562 D24 0.00760 0.00001 0.00021 0.00061 0.00082 0.00843 D25 3.13436 0.00016 0.00435 0.00047 0.00481 3.13917 D26 -0.01603 0.00035 0.00507 0.00230 0.00738 -0.00865 D27 3.14055 -0.00005 -0.00690 0.00379 -0.00310 3.13745 D28 0.01825 -0.00010 -0.00268 0.00028 -0.00240 0.01585 D29 -3.13342 -0.00015 -0.00310 -0.00093 -0.00403 -3.13746 D30 0.94319 -0.00001 -0.00743 -0.00969 -0.01712 0.92607 D31 3.06996 -0.00057 -0.01177 -0.00782 -0.01959 3.05036 D32 -1.10325 0.00024 -0.00827 -0.00791 -0.01618 -1.11943 D33 3.06696 0.00003 -0.00606 -0.00982 -0.01588 3.05107 D34 -1.08946 -0.00053 -0.01040 -0.00796 -0.01836 -1.10782 D35 1.02052 0.00028 -0.00689 -0.00805 -0.01494 1.00557 D36 -1.11914 0.00005 -0.00584 -0.00913 -0.01497 -1.13411 D37 1.00762 -0.00051 -0.01018 -0.00726 -0.01744 0.99019 D38 3.11760 0.00030 -0.00668 -0.00735 -0.01403 3.10357 D39 -1.07466 0.00071 0.03399 0.00256 0.03655 -1.03811 D40 1.05110 0.00071 0.03012 0.00229 0.03240 1.08350 D41 3.11658 0.00020 0.02947 0.00218 0.03165 -3.13495 D42 3.09246 0.00062 0.03445 0.00192 0.03638 3.12884 D43 -1.06498 0.00062 0.03058 0.00166 0.03223 -1.03275 D44 1.00051 0.00011 0.02993 0.00155 0.03148 1.03199 D45 0.99834 0.00061 0.03327 0.00184 0.03511 1.03345 D46 3.12409 0.00061 0.02940 0.00157 0.03096 -3.12813 D47 -1.09361 0.00009 0.02875 0.00146 0.03022 -1.06339 D48 -0.04027 -0.00011 -0.00068 0.00965 0.00897 -0.03130 D49 3.13575 0.00010 0.00296 0.01324 0.01619 -3.13124 D50 2.03336 0.00041 0.00140 0.00841 0.00981 2.04317 D51 -1.07380 0.00062 0.00504 0.01200 0.01704 -1.05676 D52 -2.14997 -0.00004 0.00280 0.00863 0.01144 -2.13853 D53 1.02606 0.00017 0.00644 0.01222 0.01867 1.04472 D54 1.01777 -0.00066 -0.00883 -0.00116 -0.00999 1.00778 D55 3.11442 -0.00068 -0.00826 -0.00115 -0.00940 3.10502 D56 -1.07660 -0.00049 -0.00623 -0.00079 -0.00702 -1.08362 D57 -1.11137 0.00030 -0.00104 -0.00222 -0.00326 -1.11464 D58 0.98528 0.00028 -0.00047 -0.00220 -0.00268 0.98260 D59 3.07744 0.00047 0.00155 -0.00184 -0.00029 3.07715 D60 3.09899 0.00004 -0.00447 -0.00132 -0.00578 3.09321 D61 -1.08754 0.00002 -0.00390 -0.00131 -0.00520 -1.09274 D62 1.00462 0.00021 -0.00187 -0.00094 -0.00281 1.00181 D63 2.35855 -0.00022 -0.00003 -0.00432 -0.00435 2.35420 D64 -0.79949 0.00021 0.01311 -0.00596 0.00716 -0.79233 D65 -1.78452 -0.00010 -0.00491 -0.00339 -0.00831 -1.79283 D66 1.34062 0.00033 0.00823 -0.00503 0.00320 1.34382 D67 0.29622 0.00014 -0.00035 -0.00397 -0.00432 0.29189 D68 -2.86183 0.00058 0.01279 -0.00561 0.00719 -2.85464 D69 -0.01196 -0.00020 -0.00094 -0.00271 -0.00365 -0.01561 D70 3.14056 -0.00014 -0.00047 -0.00140 -0.00188 3.13869 D71 3.10183 -0.00003 -0.00129 -0.00063 -0.00192 3.09991 D72 -0.02884 0.00003 -0.00082 0.00068 -0.00014 -0.02898 D73 2.85036 0.00007 -0.00042 0.00142 0.00100 2.85136 D74 -0.28847 0.00006 -0.00090 0.00126 0.00036 -0.28812 D75 -0.30268 0.00000 -0.00090 0.00004 -0.00086 -0.30355 D76 2.84167 -0.00000 -0.00138 -0.00012 -0.00151 2.84016 D77 3.13405 -0.00003 -0.00171 0.00010 -0.00161 3.13244 D78 -0.02572 -0.00008 -0.00321 -0.00029 -0.00350 -0.02922 D79 -0.01028 -0.00002 -0.00123 0.00026 -0.00097 -0.01125 D80 3.11313 -0.00007 -0.00273 -0.00012 -0.00286 3.11027 D81 -3.13758 0.00004 0.00170 0.00002 0.00172 -3.13587 D82 -0.00575 0.00008 0.00279 0.00024 0.00303 -0.00271 D83 0.00671 0.00003 0.00123 -0.00014 0.00108 0.00779 D84 3.13855 0.00007 0.00232 0.00008 0.00240 3.14095 D85 0.00706 -0.00001 0.00010 -0.00021 -0.00011 0.00695 D86 3.13895 -0.00002 -0.00026 -0.00036 -0.00061 3.13834 D87 -3.11657 0.00005 0.00160 0.00018 0.00178 -3.11479 D88 0.01531 0.00003 0.00125 0.00003 0.00128 0.01659 D89 3.13785 0.00002 0.00118 -0.00016 0.00102 3.13887 D90 -0.00021 0.00003 0.00107 0.00004 0.00111 0.00090 D91 0.00594 0.00003 0.00151 -0.00002 0.00149 0.00743 D92 -3.13212 0.00004 0.00140 0.00018 0.00158 -3.13054 D93 -3.14136 -0.00002 -0.00118 0.00028 -0.00091 3.14092 D94 0.00478 -0.00005 -0.00178 -0.00005 -0.00183 0.00295 D95 -0.00330 -0.00002 -0.00107 0.00007 -0.00100 -0.00431 D96 -3.14035 -0.00005 -0.00167 -0.00026 -0.00193 3.14091 D97 -0.00000 -0.00000 -0.00008 -0.00002 -0.00010 -0.00011 D98 -3.13180 -0.00005 -0.00116 -0.00024 -0.00140 -3.13321 D99 3.13702 0.00002 0.00051 0.00031 0.00082 3.13784 D100 0.00522 -0.00002 -0.00057 0.00009 -0.00048 0.00474 D101 -3.10389 0.00004 0.00138 0.00128 0.00266 -3.10124 D102 0.03291 0.00001 -0.00115 0.00147 0.00032 0.03322 D103 0.00502 -0.00016 -0.00208 -0.00211 -0.00420 0.00082 D104 -3.14136 -0.00019 -0.00462 -0.00192 -0.00654 3.13528 D105 -0.02800 0.00006 -0.00219 0.00139 -0.00081 -0.02881 D106 3.10246 -0.00006 -0.00200 -0.00113 -0.00313 3.09933 D107 -3.13621 0.00028 0.00136 0.00489 0.00626 -3.12995 D108 -0.00575 0.00016 0.00155 0.00238 0.00393 -0.00182 D109 3.13756 0.00008 0.00125 0.00087 0.00211 3.13967 D110 -0.00113 0.00005 0.00136 0.00041 0.00177 0.00064 D111 0.00079 0.00011 0.00381 0.00067 0.00448 0.00527 D112 -3.13790 0.00008 0.00392 0.00022 0.00414 -3.13376 D113 -3.14104 0.00004 0.00015 0.00070 0.00085 -3.14019 D114 0.00150 -0.00005 -0.00072 -0.00055 -0.00127 0.00023 D115 -0.00235 0.00007 0.00003 0.00116 0.00119 -0.00116 D116 3.14018 -0.00002 -0.00083 -0.00009 -0.00092 3.13926 D117 0.00174 -0.00007 -0.00061 -0.00093 -0.00154 0.00020 D118 -3.14059 -0.00010 -0.00025 -0.00178 -0.00203 3.14056 D119 -3.14081 0.00002 0.00027 0.00033 0.00060 -3.14021 D120 0.00005 -0.00001 0.00063 -0.00051 0.00011 0.00016 D121 3.13301 -0.00016 -0.00001 -0.00333 -0.00334 3.12967 D122 0.00238 -0.00005 -0.00020 -0.00086 -0.00106 0.00132 D123 -0.00786 -0.00013 -0.00036 -0.00251 -0.00286 -0.01073 D124 -3.13849 -0.00002 -0.00055 -0.00003 -0.00059 -3.13908 Item Value Threshold Converged? Maximum Force 0.002776 0.000002 NO RMS Force 0.000509 0.000001 NO Maximum Displacement 0.216920 0.000006 NO RMS Displacement 0.048760 0.000004 NO Predicted change in Energy=-1.685989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001985 7.953500 6.691022 2 9 0 -2.019445 10.809803 2.835763 3 9 0 2.437942 9.489493 0.032671 4 8 0 1.049440 8.391901 4.486162 5 7 0 1.092840 11.142674 5.103299 6 7 0 2.099492 10.852950 5.953698 7 7 0 2.741795 12.439038 4.472074 8 7 0 -0.526354 7.363405 6.475611 9 7 0 3.822151 4.306201 11.931427 10 6 0 3.060984 11.657426 5.536140 11 6 0 1.494478 12.079353 4.225258 12 6 0 -0.141960 10.398684 5.140277 13 6 0 -0.086433 9.165142 4.195513 14 6 0 -1.388917 8.317248 4.366817 15 6 0 -1.380848 7.098582 3.436812 16 6 0 -1.517706 7.865119 5.793572 17 6 0 -2.207895 7.270813 8.049454 18 6 0 -0.889284 7.029022 7.760328 19 6 0 3.021646 4.770862 11.226870 20 6 0 0.112659 6.454985 8.665061 21 6 0 -0.095965 6.418548 10.052151 22 6 0 0.852892 5.864003 10.896432 23 6 0 2.038872 5.340660 10.359842 24 6 0 2.263353 5.379547 8.976409 25 6 0 1.304949 5.933209 8.141133 26 6 0 0.052697 9.648695 2.761094 27 6 0 1.188481 9.328344 2.017576 28 6 0 1.330682 9.813119 0.725280 29 6 0 0.373872 10.620419 0.125869 30 6 0 -0.764474 10.946800 0.857113 31 6 0 -0.904397 10.460041 2.147826 32 1 0 4.026357 11.685204 6.022966 33 1 0 0.852521 12.465891 3.446688 34 1 0 0.866877 7.952413 5.340607 35 1 0 -2.245412 8.952006 4.125422 36 1 0 -2.748657 7.067352 8.963121 37 1 0 -0.998724 6.843301 10.479772 38 1 0 0.688136 5.840973 11.968715 39 1 0 3.182450 4.974126 8.565798 40 1 0 1.470069 5.958792 7.069404 41 1 0 1.958064 8.706365 2.457790 42 1 0 0.519871 10.982938 -0.885967 43 1 0 -1.544457 11.574819 0.439677 44 1 0 -0.966676 11.058614 4.868958 45 1 0 -0.280681 10.070382 6.171367 46 1 0 -0.501756 6.481376 3.635418 47 1 0 -2.277525 6.492823 3.590507 48 1 0 -1.353376 7.416056 2.391160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897639 0.000000 3 F 8.734169 5.428521 0.000000 4 O 4.633320 4.241240 4.792308 0.000000 5 N 5.427641 3.865080 5.500325 2.819485 0.000000 6 N 5.914012 5.166142 6.085402 3.051726 1.349247 7 N 7.618057 5.291628 5.338580 4.386750 2.190446 8 N 2.554088 5.230246 7.403970 2.738402 4.334502 9 N 9.345238 12.615553 13.052316 8.933804 10.040411 10 C 7.198084 5.815605 5.947796 3.976483 2.079883 11 C 6.581857 3.986240 5.017498 3.723363 1.345227 12 C 4.069825 3.000792 5.793976 2.423733 1.442089 13 C 4.024435 2.879299 4.879234 1.404488 2.474954 14 C 2.852408 2.992411 5.899477 2.442417 3.832044 15 C 3.734816 3.813427 5.646928 2.946203 5.025037 16 C 1.736753 4.203753 7.174519 2.928662 4.246622 17 C 1.715220 6.304168 9.527599 4.956221 5.879285 18 C 2.541965 6.310539 8.765901 4.041814 5.283063 19 C 8.184573 11.501829 12.162083 7.901814 9.045353 20 C 3.980375 7.582283 9.441045 4.700256 5.968361 21 C 4.700875 8.663669 10.781529 6.015506 6.944190 22 C 6.075488 9.883604 11.561913 6.893508 7.841067 23 C 6.759987 10.148558 11.136540 6.692471 7.886038 24 C 6.290629 9.248652 9.844419 5.541677 7.041642 25 C 4.973337 7.935976 8.926252 4.412399 6.034232 26 C 5.258241 2.376451 3.627538 2.355607 2.966445 27 C 6.425830 3.626973 2.350951 2.643893 3.580869 28 C 7.603964 4.082998 1.345535 4.030284 4.581630 29 C 7.849210 3.620409 2.355433 4.943161 5.056133 30 C 6.928260 2.347078 3.613712 4.794558 4.638758 31 C 5.596718 1.356069 4.072723 3.682729 3.631771 32 H 7.985581 6.890305 6.574788 4.697834 3.121802 33 H 6.763475 3.371060 4.798751 4.209118 2.133779 34 H 4.097769 4.771768 5.745001 0.978037 3.207046 35 H 2.855121 2.272816 6.242861 3.361533 4.110863 36 H 2.451911 7.216800 10.607568 6.018566 6.801733 37 H 4.427214 8.672132 11.311716 6.520468 7.194839 38 H 6.777449 10.743885 12.603280 7.913683 8.683649 39 H 7.116088 9.692685 9.682825 5.733616 7.376067 40 H 4.911345 7.323437 7.932102 3.573527 5.557023 41 H 6.564232 4.515295 2.593217 2.244722 3.699045 42 H 8.887729 4.508811 2.598706 5.987795 6.018731 43 H 7.370051 2.559706 4.513728 5.764834 5.375077 44 H 4.135714 2.303065 6.119088 3.364909 2.074510 45 H 3.486650 3.833575 6.738837 2.725149 2.043805 46 H 4.213669 4.655976 5.538084 2.603859 5.140537 47 H 3.503086 4.390052 6.623734 3.934132 5.938773 48 H 4.636331 3.486952 4.922977 3.333891 5.217984 6 7 8 9 10 6 N 0.000000 7 N 2.263501 0.000000 8 N 4.398226 6.360583 0.000000 9 N 9.031098 11.088379 7.617212 0.000000 10 C 1.321364 1.358321 5.673643 9.773412 0.000000 11 C 2.203999 1.321398 5.602501 11.190398 2.085756 12 C 2.427369 3.595217 3.338233 9.947474 3.464100 13 C 3.273864 4.335177 2.939155 9.936333 4.232612 14 C 4.595321 5.836353 2.469989 10.023326 5.685572 15 C 5.704627 6.825572 3.167742 10.345389 6.702247 16 C 4.694348 6.388305 1.303715 8.879934 5.950821 17 C 5.981429 8.000477 2.305023 7.760160 7.302069 18 C 5.178718 7.298330 1.376237 6.856343 6.478715 19 C 8.102377 10.222842 6.471788 1.163237 8.933684 20 C 5.535440 7.765461 2.455046 5.389504 6.748938 21 C 6.425051 8.685416 3.724195 4.831699 7.603060 22 C 7.132617 9.384636 4.867666 3.509197 8.195861 23 C 7.057133 9.249156 5.075345 2.592310 8.013386 24 C 6.254741 8.387750 4.239357 3.509139 7.203015 25 C 5.442429 7.606072 2.858862 4.832163 6.529649 26 C 3.978985 4.236121 4.399487 11.262595 4.559131 27 C 4.318265 4.256026 5.164854 11.421146 4.616403 28 C 5.385970 4.788022 6.520429 12.732294 5.435052 29 C 6.082387 5.272944 7.192898 13.825021 6.129192 30 C 5.846904 5.252489 6.668204 13.703106 6.085426 31 C 4.864400 4.755341 5.334960 12.487147 5.351509 32 H 2.100060 2.150262 6.293649 9.455227 1.081534 33 H 3.231348 2.149766 6.091883 12.140430 3.145907 34 H 3.210661 4.939583 1.891099 8.091194 4.310390 35 H 5.082753 6.095227 3.316957 10.923944 6.121051 36 H 6.847769 8.897729 3.348728 7.720772 8.158732 37 H 6.794231 9.021983 4.065334 5.637820 8.006030 38 H 7.955645 10.195666 5.828119 3.489838 8.991082 39 H 6.523530 8.525120 4.881881 3.490387 7.338943 40 H 5.059028 7.096267 2.512217 5.648240 6.111983 41 H 4.104778 4.313285 4.911086 10.610658 4.404706 42 H 7.020906 5.980450 8.269731 14.824624 6.939428 43 H 6.648600 5.948030 7.430010 14.618263 6.869559 44 H 3.258888 3.976915 4.053367 10.881471 4.126228 45 H 2.514959 4.199225 2.735077 9.123448 3.753525 46 H 5.590311 6.834790 2.974101 9.604755 6.564858 47 H 6.614655 7.831233 3.485447 10.562117 7.678431 48 H 6.035413 6.806686 4.167671 11.290437 6.882346 11 12 13 14 15 11 C 0.000000 12 C 2.517904 0.000000 13 C 3.315538 1.554764 0.000000 14 C 4.742093 2.546669 1.563564 0.000000 15 C 5.804932 3.915011 2.553783 1.533010 0.000000 16 C 5.412267 2.956083 2.508464 1.502211 2.482061 17 C 7.173151 4.744995 4.789775 3.915044 4.689364 18 C 6.609454 4.333334 4.232668 3.664025 4.351927 19 C 10.235666 8.872846 8.854932 8.893269 9.245822 20 C 7.297588 5.295441 5.230817 4.919111 5.475341 21 C 8.278098 6.322192 6.468700 6.131869 6.773188 22 C 9.140392 7.395023 7.528755 7.326662 7.884142 23 C 9.129046 7.588379 7.559268 7.518388 7.919161 24 C 8.249364 6.759673 6.535227 6.574002 6.849994 25 C 7.290068 5.571279 5.286705 5.214021 5.540959 26 C 3.182862 2.502177 1.520111 2.535615 3.002453 27 C 3.540557 3.559068 2.528922 3.631009 3.686126 28 C 4.172828 4.690817 3.804025 4.784835 4.698246 29 C 4.493244 5.045745 4.346460 5.137866 5.142444 30 C 4.210694 4.362734 3.844341 4.429728 4.673708 31 C 3.562653 3.088663 2.557117 3.122538 3.631514 32 H 3.130099 4.450746 5.158037 6.588714 7.547394 33 H 1.080597 2.851417 3.512452 4.804365 5.813436 34 H 4.320825 2.653701 1.921133 2.483943 3.066876 35 H 4.876171 2.747238 2.170605 1.093057 2.157970 36 H 8.097635 5.701471 5.849636 4.953498 5.693151 37 H 8.529434 6.471862 6.761296 6.300237 7.057936 38 H 9.976407 8.251627 8.489566 8.260444 8.868801 39 H 8.495517 7.225769 6.881105 7.050199 7.186342 40 H 6.749151 5.102236 4.578497 4.586948 4.756320 41 H 3.836132 3.803917 2.722155 3.872735 3.832986 42 H 5.317575 6.090566 5.430785 6.192020 6.114522 43 H 4.880605 5.044397 4.694538 5.104742 5.389461 44 H 2.741084 1.090540 2.193990 2.818780 4.231362 45 H 3.312778 1.090950 2.182015 2.749194 4.185660 46 H 5.972455 4.211812 2.772868 2.166200 1.092333 47 H 6.770542 4.713616 3.508305 2.172742 1.092975 48 H 5.763725 4.233349 2.814273 2.171780 1.093130 16 17 18 19 20 16 C 0.000000 17 C 2.432810 0.000000 18 C 2.227578 1.371420 0.000000 19 C 7.726633 6.610130 5.693116 0.000000 20 C 3.590545 2.535649 1.466952 4.226268 0.000000 21 C 4.716928 3.032722 2.500897 3.716763 1.403165 22 C 5.971882 4.410534 3.771948 2.451048 2.424092 23 C 6.314504 5.205613 4.264051 1.429073 2.797195 24 C 5.532172 4.942488 3.760151 2.451546 2.424663 25 C 4.148578 3.760008 2.482030 3.717509 1.402964 26 C 3.852691 6.223451 5.722093 10.211624 6.712690 27 C 4.870587 7.221658 6.525579 10.437539 7.321382 28 C 6.131526 8.522228 7.884881 11.771453 8.706364 29 C 6.579712 8.981569 8.531041 12.824206 9.504571 30 C 5.867942 8.205249 7.938447 12.649457 9.050404 31 C 4.516772 6.833703 6.578168 11.410942 7.716814 32 H 6.736639 7.903126 6.990135 8.711957 7.046481 33 H 5.682688 7.585541 7.155481 11.155707 7.994361 34 H 2.428792 4.154112 3.129185 7.029466 3.723322 35 H 2.119812 4.269174 4.330068 9.780308 5.692445 36 H 3.492522 1.081021 2.214825 6.610205 2.941251 37 H 4.824305 2.747963 2.727974 4.584379 2.163131 38 H 6.862601 5.078586 4.648681 2.672216 3.409152 39 H 6.175318 5.881939 4.631457 2.673663 3.409753 40 H 3.766780 4.026080 2.681290 4.593810 2.152880 41 H 4.890410 7.119180 6.248022 9.670375 6.855979 42 H 7.647795 10.052976 9.611326 13.840867 10.577822 43 H 6.513585 8.767744 8.642075 13.546463 9.829327 44 H 3.370008 5.099374 4.960203 9.791097 6.063725 45 H 2.556589 3.883163 3.484977 8.034201 4.409572 46 H 2.757631 4.797690 4.179112 8.542269 5.067100 47 H 2.704444 4.526845 4.427430 9.453063 5.609412 48 H 3.435850 5.724298 5.403068 10.208214 6.514195 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.411233 1.402985 0.000000 24 C 2.793407 2.431169 1.402067 0.000000 25 C 2.418699 2.792994 2.410898 1.386639 0.000000 26 C 7.975930 9.008214 8.957959 7.857656 6.657161 27 C 8.641245 9.536684 9.285375 8.073023 7.002746 28 C 10.027411 10.921361 10.645619 9.413159 8.369542 29 C 10.789233 11.783801 11.635390 10.457961 9.331736 30 C 10.271353 11.368316 11.383735 10.299758 9.081605 31 C 8.914347 10.037416 10.114746 9.081608 7.828993 32 H 7.808044 8.228483 7.938000 7.182780 6.706575 33 H 9.005672 9.954074 9.998402 9.098600 8.057198 34 H 5.047619 5.935388 5.778196 4.667852 3.480235 35 H 6.794457 8.061130 8.382416 7.524859 6.151758 36 H 2.940019 4.261091 5.277569 5.288583 4.288784 37 H 1.085472 2.135676 3.391063 3.878637 3.406525 38 H 2.149796 1.085111 2.159462 3.412934 3.878060 39 H 3.878608 3.413294 2.158868 1.085222 2.150626 40 H 3.400091 3.877632 3.395969 2.145109 1.084676 41 H 8.193135 8.972797 8.589349 7.324842 6.357463 42 H 11.868250 12.850654 12.673235 11.476245 10.373266 43 H 11.003860 12.153371 12.252129 11.214125 9.962896 44 H 7.010980 8.162429 8.478097 7.717256 6.491316 45 H 5.332026 6.426884 6.730076 6.028624 4.848752 46 H 6.429858 7.412053 7.278317 6.114412 4.885298 47 H 6.820379 7.973172 8.110651 7.132104 5.818547 48 H 7.827317 8.922787 8.905869 7.784189 6.505975 26 27 28 29 30 26 C 0.000000 27 C 1.394793 0.000000 28 C 2.409320 1.387537 0.000000 29 C 2.826980 2.431379 1.387988 0.000000 30 C 2.444993 2.789284 2.385852 1.391788 0.000000 31 C 1.396570 2.382821 2.727219 2.397500 1.386526 32 H 5.529661 5.445317 6.231921 7.017846 7.084020 33 H 3.007715 3.464019 3.830391 3.829192 3.410016 34 H 3.192828 3.610976 4.997858 5.878333 5.632883 35 H 2.761896 4.046760 5.009085 5.063663 4.105390 36 H 7.278465 8.297815 9.593866 10.023547 9.202959 37 H 8.279716 9.086696 10.459257 11.106482 10.463706 38 H 9.984128 10.556385 11.941760 12.774775 12.314513 39 H 8.083412 8.112604 9.397799 10.535708 10.520213 40 H 5.846868 6.078992 7.424499 8.434755 8.274416 41 H 2.147185 1.083008 2.149443 3.407510 3.872200 42 H 3.911459 3.408121 2.149886 1.084688 2.165451 43 H 3.413185 3.873676 3.384018 2.165489 1.084912 44 H 2.733145 3.971009 4.898896 4.948331 4.018493 45 H 3.452379 4.468001 5.685291 6.105656 5.407722 46 H 3.332232 3.685043 4.788241 5.496848 5.265739 47 H 4.009662 4.746313 5.679177 6.005887 5.440466 48 H 2.664313 3.202725 3.965506 4.287525 3.894388 31 32 33 34 35 31 C 0.000000 32 H 6.389840 0.000000 33 H 2.966013 4.161720 0.000000 34 H 4.429385 4.937779 4.894754 0.000000 35 H 2.825487 7.099727 4.733419 3.487435 0.000000 36 H 7.833254 8.710332 8.517261 5.194037 5.216177 37 H 9.083558 8.280011 9.192654 5.578674 6.810185 38 H 10.969129 8.980574 10.795439 6.958588 8.933167 39 H 9.380189 7.226116 9.368052 4.963259 8.062392 40 H 7.079637 6.357786 7.473137 2.706863 5.606350 41 H 3.371222 5.085450 4.041556 3.173289 4.528857 42 H 3.392029 7.779587 4.591482 6.933594 6.073343 43 H 2.137799 7.887919 3.947357 6.554042 4.577686 44 H 2.786884 5.162822 2.704212 3.637699 2.574064 45 H 4.090200 4.602201 3.800853 2.548106 3.049069 46 H 4.266711 7.299591 6.138738 2.635294 3.063406 47 H 4.439102 8.521538 6.745029 3.883364 2.516893 48 H 3.086525 7.768987 5.610789 3.730474 2.482445 36 37 38 39 40 36 H 0.000000 37 H 2.326519 0.000000 38 H 4.727488 2.463150 0.000000 39 H 6.302182 4.963802 4.307304 0.000000 40 H 4.755283 4.302081 4.962716 2.478106 0.000000 41 H 8.195054 8.750188 10.014034 7.261990 5.390202 42 H 11.091421 12.191093 13.845973 11.512212 9.456895 43 H 9.716813 11.112542 13.068289 11.486804 9.196761 44 H 5.988973 7.017914 8.964861 8.240320 6.065301 45 H 4.785706 5.430653 7.241253 6.610477 4.558154 46 H 5.811742 6.871910 8.442144 6.336705 3.994177 47 H 5.423747 7.015707 8.911477 7.541306 5.141243 48 H 6.727486 8.116616 9.918579 8.041325 5.655213 41 42 43 44 45 41 H 0.000000 42 H 4.293239 0.000000 43 H 4.956659 2.523708 0.000000 44 H 4.461044 5.944301 4.496535 0.000000 45 H 4.545676 7.160978 6.059103 1.772981 0.000000 46 H 3.519673 6.461479 6.102717 4.763284 4.400100 47 H 4.911520 6.930034 6.024268 4.919269 4.842226 48 H 3.554570 5.193387 4.597837 4.422357 4.741949 46 47 48 46 H 0.000000 47 H 1.776374 0.000000 48 H 1.773996 1.773370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330735 0.0738596 0.0660798 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6107264256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.5563586631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.005681 0.001002 0.002715 Rot= 1.000000 0.000129 -0.000149 -0.000038 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 2743. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2646 1725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2499 509. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25897499 A.U. after 10 cycles NFock= 10 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 -0.000003029 0.000000227 -0.000124934 2 9 -0.000316781 -0.000117289 0.000057185 3 9 -0.000277568 0.000090079 0.000128997 4 8 -0.000620580 -0.000122957 0.000441213 5 7 -0.000255515 -0.000610608 0.000128688 6 7 -0.000052016 0.000060695 -0.000140736 7 7 -0.000271652 -0.000216505 0.000082746 8 7 0.000073760 0.000065226 -0.000232078 9 7 -0.000250441 0.000113670 -0.000115117 10 6 0.000098871 0.000131987 -0.000078887 11 6 0.000165018 0.000336684 0.000152326 12 6 0.000299851 0.000052292 0.000032026 13 6 0.000053247 0.000077845 0.000188357 14 6 0.000453513 0.000109413 0.000057489 15 6 0.000003944 -0.000006543 0.000063349 16 6 -0.000103573 -0.000004219 0.000010559 17 6 0.000031111 0.000087169 0.000080154 18 6 0.000121407 -0.000095264 -0.000105349 19 6 0.000432035 -0.000196562 0.000180646 20 6 0.000092625 -0.000031987 0.000023307 21 6 0.000127358 -0.000091011 -0.000198941 22 6 0.000057714 -0.000005032 -0.000293570 23 6 -0.000064423 0.000012793 0.000083845 24 6 -0.000256006 0.000091238 0.000165316 25 6 -0.000163653 0.000059880 0.000083574 26 6 0.000057861 -0.000038123 -0.000139785 27 6 -0.000057512 -0.000094367 -0.000017906 28 6 0.000204466 -0.000033068 -0.000176719 29 6 0.000088335 -0.000035535 -0.000036145 30 6 0.000004841 -0.000052358 0.000075501 31 6 0.000181841 0.000076114 -0.000108879 32 1 -0.000002446 0.000008394 -0.000003974 33 1 0.000028008 -0.000028298 -0.000122920 34 1 0.000106286 0.000120801 -0.000183954 35 1 -0.000085712 0.000231685 -0.000164387 36 1 0.000018248 0.000008856 -0.000016419 37 1 -0.000046362 0.000059827 -0.000030672 38 1 0.000085409 -0.000038633 0.000021380 39 1 0.000022507 -0.000003680 0.000078878 40 1 -0.000053080 0.000053320 -0.000022211 41 1 -0.000019187 0.000066521 0.000037270 42 1 0.000035160 -0.000023216 0.000025418 43 1 -0.000041014 -0.000000444 0.000024849 44 1 0.000035651 0.000033295 -0.000090504 45 1 0.000013756 -0.000066316 0.000150287 46 1 0.000024056 0.000048095 0.000002019 47 1 -0.000024010 -0.000080689 0.000010792 48 1 0.000047681 -0.000003402 0.000017916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620580 RMS 0.000149516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705560 RMS 0.000123564 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= -1.70D-04 DEPred=-1.69D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.5227D-01 3.8725D-01 Trust test= 1.01D+00 RLast= 1.29D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00246 0.00331 0.00669 0.00775 0.00888 Eigenvalues --- 0.01143 0.01204 0.01308 0.01525 0.01688 Eigenvalues --- 0.01702 0.01710 0.01801 0.01802 0.02010 Eigenvalues --- 0.02052 0.02066 0.02127 0.02134 0.02153 Eigenvalues --- 0.02169 0.02170 0.02179 0.02193 0.02201 Eigenvalues --- 0.02204 0.02216 0.02222 0.02231 0.02239 Eigenvalues --- 0.02243 0.02253 0.02272 0.02358 0.02465 Eigenvalues --- 0.02515 0.02538 0.02632 0.04349 0.04570 Eigenvalues --- 0.05018 0.05390 0.05544 0.05606 0.05629 Eigenvalues --- 0.05906 0.06709 0.07503 0.09424 0.12553 Eigenvalues --- 0.15661 0.15887 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16113 0.16568 Eigenvalues --- 0.17239 0.19145 0.21029 0.21935 0.22006 Eigenvalues --- 0.22402 0.22851 0.23286 0.23498 0.23706 Eigenvalues --- 0.23821 0.24157 0.24593 0.24824 0.24980 Eigenvalues --- 0.24990 0.24995 0.25000 0.25000 0.25175 Eigenvalues --- 0.26249 0.27316 0.28614 0.29186 0.29948 Eigenvalues --- 0.30664 0.31751 0.33187 0.34330 0.34440 Eigenvalues --- 0.34456 0.34579 0.34672 0.34896 0.35281 Eigenvalues --- 0.35359 0.35360 0.35391 0.35424 0.35436 Eigenvalues --- 0.35637 0.35867 0.35892 0.35905 0.36104 Eigenvalues --- 0.38931 0.39513 0.40985 0.41573 0.42322 Eigenvalues --- 0.42986 0.43098 0.44577 0.45335 0.45481 Eigenvalues --- 0.46555 0.46683 0.46858 0.46873 0.47475 Eigenvalues --- 0.47753 0.47858 0.48024 0.49327 0.51985 Eigenvalues --- 0.52293 0.53407 0.54245 0.56119 0.59343 Eigenvalues --- 0.62927 0.64259 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.94503457D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46891 0.27800 0.12630 -0.08448 0.21127 Iteration 1 RMS(Cart)= 0.01242080 RMS(Int)= 0.00003453 Iteration 2 RMS(Cart)= 0.00005919 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28199 -0.00013 0.00042 -0.00090 -0.00048 3.28151 R2 3.24130 0.00011 0.00005 0.00036 0.00041 3.24171 R3 2.56260 0.00026 0.00013 0.00035 0.00048 2.56308 R4 2.54269 -0.00032 -0.00039 -0.00017 -0.00056 2.54213 R5 2.65410 -0.00036 -0.00037 -0.00029 -0.00067 2.65343 R6 1.84822 -0.00023 -0.00028 0.00000 -0.00028 1.84794 R7 2.54971 -0.00008 0.00019 -0.00064 -0.00046 2.54925 R8 2.54211 0.00014 0.00016 0.00034 0.00050 2.54261 R9 2.72515 -0.00040 -0.00015 -0.00088 -0.00104 2.72412 R10 2.49702 0.00005 -0.00004 0.00007 0.00003 2.49705 R11 2.56685 -0.00015 0.00000 -0.00027 -0.00027 2.56659 R12 2.49708 -0.00025 -0.00007 -0.00078 -0.00085 2.49623 R13 2.46367 -0.00015 -0.00006 -0.00013 -0.00019 2.46347 R14 2.60071 -0.00014 0.00008 -0.00041 -0.00033 2.60038 R15 2.19820 -0.00029 -0.00001 -0.00023 -0.00024 2.19796 R16 2.04380 -0.00000 0.00004 -0.00018 -0.00014 2.04366 R17 2.04203 0.00006 -0.00001 0.00016 0.00016 2.04219 R18 2.93808 -0.00019 0.00053 -0.00137 -0.00084 2.93724 R19 2.06082 0.00001 -0.00010 0.00036 0.00026 2.06108 R20 2.06160 0.00016 -0.00011 0.00058 0.00047 2.06207 R21 2.95471 -0.00071 0.00078 -0.00274 -0.00197 2.95274 R22 2.87259 0.00006 -0.00002 -0.00008 -0.00010 2.87250 R23 2.89697 -0.00003 -0.00007 0.00006 -0.00001 2.89696 R24 2.83877 -0.00042 0.00063 -0.00183 -0.00120 2.83757 R25 2.06558 0.00024 0.00011 0.00042 0.00053 2.06611 R26 2.06421 -0.00001 -0.00005 0.00001 -0.00003 2.06418 R27 2.06542 0.00007 -0.00004 0.00029 0.00025 2.06568 R28 2.06572 -0.00002 0.00007 -0.00018 -0.00011 2.06561 R29 2.59161 0.00008 -0.00011 0.00026 0.00015 2.59176 R30 2.04283 -0.00002 0.00001 -0.00011 -0.00010 2.04273 R31 2.77214 -0.00004 0.00002 -0.00007 -0.00005 2.77208 R32 2.70056 0.00020 -0.00006 0.00061 0.00055 2.70111 R33 2.65160 -0.00023 0.00005 -0.00064 -0.00059 2.65101 R34 2.65122 -0.00029 0.00013 -0.00090 -0.00076 2.65045 R35 2.61893 0.00004 -0.00010 0.00025 0.00015 2.61908 R36 2.05124 0.00005 0.00002 0.00012 0.00014 2.05139 R37 2.65126 -0.00021 0.00011 -0.00072 -0.00060 2.65066 R38 2.05056 0.00001 0.00003 -0.00003 0.00001 2.05057 R39 2.64952 -0.00017 0.00004 -0.00048 -0.00044 2.64908 R40 2.62037 0.00007 -0.00011 0.00034 0.00023 2.62059 R41 2.05077 -0.00001 0.00005 -0.00011 -0.00006 2.05071 R42 2.04974 0.00001 -0.00001 0.00006 0.00004 2.04978 R43 2.63578 -0.00007 0.00004 -0.00031 -0.00027 2.63551 R44 2.63913 0.00002 -0.00013 0.00020 0.00007 2.63920 R45 2.62206 0.00002 0.00010 -0.00014 -0.00003 2.62203 R46 2.04659 -0.00004 0.00000 -0.00006 -0.00006 2.04653 R47 2.62292 -0.00009 0.00016 -0.00037 -0.00021 2.62271 R48 2.63010 0.00007 -0.00005 0.00023 0.00018 2.63028 R49 2.04976 -0.00003 0.00003 -0.00012 -0.00009 2.04967 R50 2.62015 -0.00008 0.00001 -0.00017 -0.00017 2.61999 R51 2.05019 0.00002 0.00000 0.00005 0.00006 2.05024 A1 1.56413 -0.00016 0.00025 -0.00084 -0.00059 1.56354 A2 1.85170 0.00009 -0.00059 0.00223 0.00164 1.85334 A3 1.91574 -0.00008 -0.00044 0.00089 0.00045 1.91620 A4 2.10819 0.00017 -0.00038 0.00050 0.00012 2.10831 A5 2.25443 -0.00008 0.00071 -0.00111 -0.00039 2.25403 A6 1.78543 0.00003 0.00065 -0.00174 -0.00109 1.78433 A7 1.78391 0.00011 0.00049 -0.00112 -0.00063 1.78328 A8 1.96204 -0.00005 0.00029 -0.00038 -0.00008 1.96196 A9 2.01185 -0.00006 -0.00066 0.00183 0.00116 2.01301 A10 2.12104 0.00004 0.00038 -0.00096 -0.00058 2.12046 A11 2.15027 0.00002 0.00028 -0.00086 -0.00058 2.14969 A12 1.92777 -0.00000 -0.00003 0.00014 0.00011 1.92788 A13 2.14358 0.00005 -0.00020 0.00069 0.00049 2.14408 A14 2.21178 -0.00004 0.00023 -0.00081 -0.00058 2.21119 A15 1.94245 -0.00003 -0.00024 0.00048 0.00024 1.94269 A16 1.90600 -0.00002 0.00065 -0.00104 -0.00039 1.90561 A17 1.86332 0.00001 -0.00043 0.00011 -0.00032 1.86300 A18 1.93472 0.00002 0.00001 -0.00007 -0.00006 1.93465 A19 1.91782 -0.00002 0.00020 -0.00056 -0.00036 1.91746 A20 1.89767 0.00004 -0.00020 0.00111 0.00092 1.89859 A21 1.91765 -0.00016 0.00035 -0.00113 -0.00079 1.91686 A22 1.93101 -0.00008 0.00110 -0.00221 -0.00112 1.92990 A23 1.87170 0.00019 -0.00044 0.00139 0.00095 1.87265 A24 1.91126 0.00007 0.00055 -0.00073 -0.00018 1.91107 A25 1.90106 0.00022 -0.00017 0.00195 0.00178 1.90284 A26 1.93064 -0.00024 -0.00141 0.00083 -0.00059 1.93005 A27 1.93932 0.00018 -0.00041 0.00052 0.00010 1.93942 A28 1.91632 -0.00036 0.00209 -0.00473 -0.00264 1.91368 A29 1.88981 -0.00001 -0.00091 0.00110 0.00020 1.89001 A30 1.91492 -0.00000 0.00045 -0.00148 -0.00104 1.91388 A31 1.90900 -0.00003 -0.00066 0.00207 0.00141 1.91041 A32 1.89373 0.00022 -0.00060 0.00265 0.00205 1.89579 A33 1.92102 -0.00008 -0.00018 -0.00047 -0.00065 1.92037 A34 1.92939 0.00007 0.00010 0.00061 0.00071 1.93010 A35 1.92790 -0.00000 -0.00012 0.00012 -0.00000 1.92790 A36 1.89813 0.00000 0.00019 -0.00022 -0.00004 1.89809 A37 1.89420 0.00000 -0.00005 -0.00034 -0.00039 1.89381 A38 1.89241 0.00001 0.00006 0.00030 0.00036 1.89277 A39 1.98135 0.00022 -0.00046 0.00112 0.00066 1.98201 A40 2.15165 0.00041 -0.00082 0.00209 0.00127 2.15292 A41 2.15018 -0.00063 0.00126 -0.00318 -0.00192 2.14825 A42 1.92660 0.00004 -0.00018 0.00057 0.00039 1.92699 A43 2.10912 -0.00001 0.00029 -0.00045 -0.00016 2.10896 A44 2.24717 -0.00002 -0.00015 -0.00010 -0.00025 2.24692 A45 1.99054 -0.00004 0.00009 -0.00046 -0.00036 1.99017 A46 2.08368 0.00001 0.00001 0.00011 0.00012 2.08380 A47 2.20890 0.00003 -0.00011 0.00035 0.00025 2.20915 A48 2.11565 0.00005 -0.00004 0.00031 0.00027 2.11592 A49 2.08939 0.00003 0.00000 0.00015 0.00016 2.08955 A50 2.07815 -0.00007 0.00004 -0.00046 -0.00043 2.07772 A51 2.10693 0.00005 -0.00004 0.00031 0.00027 2.10720 A52 2.09778 -0.00008 0.00001 -0.00056 -0.00055 2.09723 A53 2.07830 0.00003 0.00003 0.00024 0.00028 2.07858 A54 2.08866 0.00010 0.00001 0.00045 0.00047 2.08913 A55 2.10196 0.00005 0.00003 0.00045 0.00048 2.10244 A56 2.09252 -0.00015 -0.00004 -0.00091 -0.00095 2.09157 A57 2.09211 0.00012 -0.00000 0.00049 0.00049 2.09260 A58 2.09393 0.00009 -0.00001 0.00053 0.00052 2.09445 A59 2.09714 -0.00022 0.00001 -0.00102 -0.00101 2.09613 A60 2.08838 0.00015 0.00000 0.00074 0.00074 2.08912 A61 2.09275 -0.00015 -0.00003 -0.00092 -0.00095 2.09180 A62 2.10205 0.00001 0.00003 0.00019 0.00021 2.10226 A63 2.10706 -0.00001 -0.00002 -0.00001 -0.00004 2.10702 A64 2.08241 -0.00007 0.00000 -0.00054 -0.00053 2.08188 A65 2.09369 0.00008 0.00002 0.00055 0.00057 2.09426 A66 2.09958 0.00007 0.00032 -0.00057 -0.00024 2.09934 A67 2.13702 -0.00010 -0.00034 0.00035 0.00001 2.13704 A68 2.04587 0.00004 0.00007 0.00020 0.00027 2.04615 A69 2.09403 -0.00002 0.00003 -0.00016 -0.00013 2.09391 A70 2.08733 -0.00003 -0.00016 -0.00004 -0.00019 2.08714 A71 2.10180 0.00005 0.00012 0.00019 0.00031 2.10211 A72 2.07113 0.00005 0.00018 -0.00001 0.00017 2.07130 A73 2.07701 -0.00005 0.00005 -0.00026 -0.00022 2.07680 A74 2.13504 0.00001 -0.00023 0.00028 0.00005 2.13509 A75 2.06385 -0.00000 0.00019 -0.00020 -0.00001 2.06384 A76 2.09955 -0.00004 -0.00025 -0.00000 -0.00026 2.09929 A77 2.11979 0.00004 0.00007 0.00020 0.00026 2.12005 A78 2.08209 0.00001 -0.00009 0.00014 0.00006 2.08215 A79 2.11953 0.00004 0.00012 0.00013 0.00025 2.11979 A80 2.08156 -0.00005 -0.00004 -0.00027 -0.00031 2.08125 A81 2.08356 0.00001 -0.00014 0.00042 0.00028 2.08383 A82 2.05407 0.00002 0.00014 -0.00014 0.00000 2.05407 A83 2.14548 -0.00003 0.00002 -0.00026 -0.00024 2.14524 A84 3.14282 -0.00017 -0.00248 -0.00299 -0.00548 3.13734 A85 3.14227 0.00004 0.00209 -0.00140 0.00068 3.14295 D1 -0.00014 0.00004 0.00293 -0.00352 -0.00060 -0.00073 D2 3.13694 0.00006 0.00018 0.00152 0.00170 3.13865 D3 0.00880 -0.00005 -0.00249 0.00230 -0.00018 0.00861 D4 -3.10912 -0.00001 -0.00086 0.00130 0.00044 -3.10867 D5 1.26125 -0.00015 -0.00596 0.00396 -0.00200 1.25925 D6 -0.85121 -0.00008 -0.00758 0.00705 -0.00053 -0.85174 D7 -2.95820 0.00014 -0.00623 0.00647 0.00025 -2.95795 D8 0.01009 -0.00001 -0.00020 0.00014 -0.00005 0.01004 D9 3.05556 0.00002 -0.00116 0.00288 0.00172 3.05728 D10 -0.01228 0.00002 0.00004 0.00027 0.00031 -0.01197 D11 3.13966 -0.00004 -0.00007 -0.00167 -0.00174 3.13792 D12 -3.04733 -0.00002 0.00122 -0.00290 -0.00169 -3.04902 D13 0.10461 -0.00009 0.00110 -0.00484 -0.00374 0.10087 D14 -1.57090 0.00002 -0.00175 0.00356 0.00181 -1.56909 D15 2.57068 0.00003 -0.00204 0.00404 0.00200 2.57268 D16 0.52188 -0.00001 -0.00191 0.00321 0.00130 0.52318 D17 1.45393 0.00005 -0.00302 0.00704 0.00402 1.45795 D18 -0.68768 0.00007 -0.00331 0.00752 0.00421 -0.68347 D19 -2.73647 0.00002 -0.00318 0.00669 0.00351 -2.73296 D20 -0.00502 -0.00001 0.00029 -0.00053 -0.00024 -0.00526 D21 3.12877 0.00001 -0.00014 0.00041 0.00027 3.12904 D22 -0.00198 0.00002 -0.00027 0.00070 0.00043 -0.00156 D23 -3.13562 0.00000 0.00017 -0.00027 -0.00010 -3.13572 D24 0.00843 -0.00002 0.00013 -0.00056 -0.00043 0.00800 D25 3.13917 0.00005 0.00025 0.00148 0.00173 3.14090 D26 -0.00865 -0.00001 -0.00252 0.00373 0.00121 -0.00744 D27 3.13745 -0.00004 0.00023 -0.00132 -0.00109 3.13636 D28 0.01585 -0.00003 0.00055 -0.00193 -0.00138 0.01447 D29 -3.13746 -0.00002 0.00090 -0.00206 -0.00116 -3.13862 D30 0.92607 0.00015 -0.00403 0.00084 -0.00319 0.92287 D31 3.05036 -0.00001 -0.00210 -0.00310 -0.00520 3.04517 D32 -1.11943 -0.00012 -0.00360 -0.00133 -0.00492 -1.12436 D33 3.05107 0.00011 -0.00337 -0.00021 -0.00358 3.04750 D34 -1.10782 -0.00004 -0.00143 -0.00415 -0.00558 -1.11340 D35 1.00557 -0.00015 -0.00293 -0.00237 -0.00531 1.00027 D36 -1.13411 0.00016 -0.00348 0.00077 -0.00271 -1.13682 D37 0.99019 0.00000 -0.00154 -0.00317 -0.00471 0.98547 D38 3.10357 -0.00010 -0.00305 -0.00139 -0.00444 3.09913 D39 -1.03811 -0.00004 -0.00158 0.00105 -0.00053 -1.03864 D40 1.08350 -0.00017 0.00012 -0.00367 -0.00354 1.07995 D41 -3.13495 -0.00012 0.00006 -0.00252 -0.00246 -3.13741 D42 3.12884 0.00016 -0.00307 0.00436 0.00128 3.13012 D43 -1.03275 0.00003 -0.00137 -0.00036 -0.00173 -1.03447 D44 1.03199 0.00009 -0.00143 0.00079 -0.00064 1.03135 D45 1.03345 -0.00001 -0.00233 0.00189 -0.00044 1.03301 D46 -3.12813 -0.00014 -0.00063 -0.00282 -0.00345 -3.13158 D47 -1.06339 -0.00008 -0.00069 -0.00168 -0.00236 -1.06575 D48 -0.03130 -0.00014 -0.00897 -0.00317 -0.01213 -0.04343 D49 -3.13124 -0.00021 -0.01096 -0.00271 -0.01367 3.13828 D50 2.04317 -0.00011 -0.00890 -0.00267 -0.01156 2.03161 D51 -1.05676 -0.00018 -0.01089 -0.00221 -0.01310 -1.06986 D52 -2.13853 -0.00002 -0.00920 -0.00181 -0.01102 -2.14954 D53 1.04472 -0.00009 -0.01119 -0.00136 -0.01255 1.03217 D54 1.00778 -0.00016 0.00179 -0.00601 -0.00422 1.00356 D55 3.10502 -0.00017 0.00197 -0.00621 -0.00423 3.10079 D56 -1.08362 -0.00011 0.00204 -0.00536 -0.00333 -1.08694 D57 -1.11464 0.00017 -0.00087 0.00060 -0.00028 -1.11491 D58 0.98260 0.00017 -0.00069 0.00040 -0.00029 0.98231 D59 3.07715 0.00022 -0.00063 0.00125 0.00062 3.07777 D60 3.09321 -0.00008 -0.00001 -0.00299 -0.00301 3.09020 D61 -1.09274 -0.00008 0.00017 -0.00319 -0.00302 -1.09576 D62 1.00181 -0.00003 0.00023 -0.00234 -0.00211 0.99970 D63 2.35420 -0.00007 -0.00145 -0.00226 -0.00371 2.35049 D64 -0.79233 -0.00004 -0.00446 0.00328 -0.00119 -0.79352 D65 -1.79283 -0.00008 -0.00031 -0.00567 -0.00598 -1.79881 D66 1.34382 -0.00005 -0.00332 -0.00014 -0.00346 1.34036 D67 0.29189 0.00002 -0.00121 -0.00244 -0.00364 0.28825 D68 -2.85464 0.00005 -0.00422 0.00310 -0.00112 -2.85576 D69 -0.01561 0.00006 0.00166 -0.00076 0.00090 -0.01471 D70 3.13869 0.00004 0.00129 -0.00062 0.00066 3.13935 D71 3.09991 0.00001 -0.00012 0.00033 0.00021 3.10012 D72 -0.02898 -0.00000 -0.00050 0.00047 -0.00002 -0.02900 D73 2.85136 -0.00000 -0.00093 0.00147 0.00053 2.85189 D74 -0.28812 -0.00000 -0.00103 0.00133 0.00030 -0.28782 D75 -0.30355 0.00002 -0.00054 0.00131 0.00078 -0.30277 D76 2.84016 0.00001 -0.00063 0.00117 0.00054 2.84070 D77 3.13244 -0.00001 -0.00019 -0.00021 -0.00040 3.13204 D78 -0.02922 -0.00002 -0.00029 -0.00071 -0.00100 -0.03022 D79 -0.01125 -0.00001 -0.00009 -0.00007 -0.00016 -0.01142 D80 3.11027 -0.00002 -0.00019 -0.00057 -0.00076 3.10951 D81 -3.13587 0.00001 0.00016 0.00031 0.00046 -3.13541 D82 -0.00271 0.00002 0.00006 0.00077 0.00083 -0.00188 D83 0.00779 0.00001 0.00006 0.00017 0.00023 0.00802 D84 3.14095 0.00001 -0.00003 0.00063 0.00060 3.14155 D85 0.00695 -0.00000 0.00005 -0.00012 -0.00008 0.00687 D86 3.13834 -0.00000 0.00001 -0.00029 -0.00028 3.13806 D87 -3.11479 0.00001 0.00015 0.00038 0.00053 -3.11427 D88 0.01659 0.00001 0.00012 0.00021 0.00033 0.01692 D89 3.13887 0.00000 0.00009 0.00002 0.00011 3.13898 D90 0.00090 0.00001 0.00002 0.00024 0.00026 0.00116 D91 0.00743 0.00001 0.00012 0.00017 0.00030 0.00773 D92 -3.13054 0.00001 0.00005 0.00039 0.00045 -3.13009 D93 3.14092 -0.00000 -0.00012 0.00007 -0.00004 3.14087 D94 0.00295 -0.00001 -0.00009 -0.00030 -0.00039 0.00256 D95 -0.00431 -0.00000 -0.00005 -0.00015 -0.00019 -0.00450 D96 3.14091 -0.00001 -0.00002 -0.00052 -0.00054 3.14037 D97 -0.00011 -0.00000 0.00000 -0.00006 -0.00005 -0.00016 D98 -3.13321 -0.00001 0.00010 -0.00052 -0.00042 -3.13362 D99 3.13784 0.00000 -0.00002 0.00032 0.00029 3.13813 D100 0.00474 -0.00000 0.00007 -0.00014 -0.00007 0.00467 D101 -3.10124 -0.00002 -0.00039 -0.00026 -0.00065 -3.10188 D102 0.03322 -0.00006 -0.00123 -0.00076 -0.00199 0.03123 D103 0.00082 0.00004 0.00149 -0.00069 0.00081 0.00163 D104 3.13528 0.00000 0.00065 -0.00118 -0.00054 3.13475 D105 -0.02881 -0.00010 -0.00125 -0.00091 -0.00216 -0.03097 D106 3.09933 0.00004 0.00041 0.00077 0.00118 3.10051 D107 -3.12995 -0.00017 -0.00319 -0.00045 -0.00364 -3.13360 D108 -0.00182 -0.00003 -0.00153 0.00123 -0.00030 -0.00211 D109 3.13967 -0.00001 -0.00052 0.00037 -0.00015 3.13952 D110 0.00064 -0.00002 -0.00045 -0.00019 -0.00064 -0.00000 D111 0.00527 0.00003 0.00034 0.00087 0.00121 0.00648 D112 -3.13376 0.00002 0.00041 0.00031 0.00072 -3.13304 D113 -3.14019 -0.00002 -0.00059 0.00002 -0.00057 -3.14076 D114 0.00023 0.00001 0.00014 -0.00024 -0.00010 0.00014 D115 -0.00116 -0.00001 -0.00066 0.00058 -0.00008 -0.00124 D116 3.13926 0.00001 0.00007 0.00032 0.00039 3.13965 D117 0.00020 0.00003 0.00065 -0.00006 0.00059 0.00079 D118 3.14056 0.00006 0.00116 0.00007 0.00123 -3.14140 D119 -3.14021 -0.00000 -0.00008 0.00019 0.00011 -3.14010 D120 0.00016 0.00003 0.00042 0.00032 0.00075 0.00090 D121 3.12967 0.00013 0.00208 0.00080 0.00288 3.13255 D122 0.00132 -0.00001 0.00045 -0.00086 -0.00041 0.00091 D123 -0.01073 0.00010 0.00159 0.00067 0.00226 -0.00846 D124 -3.13908 -0.00004 -0.00004 -0.00099 -0.00103 -3.14011 Item Value Threshold Converged? Maximum Force 0.000706 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.056585 0.000006 NO RMS Displacement 0.012425 0.000004 NO Predicted change in Energy=-1.861228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.002712 7.966176 6.695318 2 9 0 -2.034846 10.784126 2.817354 3 9 0 2.454254 9.499810 0.048281 4 8 0 1.041508 8.392809 4.493164 5 7 0 1.090142 11.140259 5.110710 6 7 0 2.090831 10.845693 5.966086 7 7 0 2.745794 12.433298 4.490527 8 7 0 -0.529329 7.368661 6.471936 9 7 0 3.825663 4.300874 11.919285 10 6 0 3.056281 11.648672 5.554770 11 6 0 1.499164 12.077829 4.236634 12 6 0 -0.147481 10.401709 5.140241 13 6 0 -0.091419 9.167621 4.196952 14 6 0 -1.394488 8.322158 4.366317 15 6 0 -1.385454 7.101557 3.438871 16 6 0 -1.522068 7.871582 5.793002 17 6 0 -2.205112 7.283127 8.051789 18 6 0 -0.888307 7.036526 7.758157 19 6 0 3.028244 4.767126 11.212490 20 6 0 0.115170 6.460103 8.659620 21 6 0 -0.088273 6.424787 10.047194 22 6 0 0.861827 5.867512 10.888401 23 6 0 2.044089 5.339969 10.348560 24 6 0 2.263172 5.378059 8.964475 25 6 0 1.303713 5.934521 8.132077 26 6 0 0.051729 9.647149 2.761633 27 6 0 1.194907 9.334642 2.026420 28 6 0 1.340057 9.815256 0.732917 29 6 0 0.378801 10.609964 0.124125 30 6 0 -0.767469 10.927696 0.846929 31 6 0 -0.910139 10.445708 2.139036 32 1 0 4.019109 11.672679 6.046647 33 1 0 0.863351 12.466932 3.454195 34 1 0 0.856813 7.955526 5.348113 35 1 0 -2.250055 8.957993 4.123191 36 1 0 -2.743013 7.082387 8.967678 37 1 0 -0.988029 6.853258 10.477620 38 1 0 0.701375 5.845477 11.961361 39 1 0 3.179788 4.969778 8.551248 40 1 0 1.465003 5.959794 7.059736 41 1 0 1.968230 8.723104 2.474563 42 1 0 0.527400 10.969118 -0.888481 43 1 0 -1.551956 11.544876 0.421759 44 1 0 -0.967500 11.065246 4.862996 45 1 0 -0.293609 10.074266 6.170846 46 1 0 -0.505221 6.486392 3.638662 47 1 0 -2.281085 6.494363 3.593942 48 1 0 -1.358205 7.416848 2.392611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890420 0.000000 3 F 8.735767 5.428559 0.000000 4 O 4.624631 4.241542 4.793567 0.000000 5 N 5.416386 3.892539 5.493638 2.816418 0.000000 6 N 5.896404 5.190328 6.079794 3.047494 1.349005 7 N 7.606681 5.326705 5.331407 4.385219 2.190379 8 N 2.554319 5.223786 7.396412 2.726160 4.324416 9 N 9.346175 12.618370 13.031901 8.924278 10.030801 10 C 7.181436 5.844695 5.941503 3.973281 2.078792 11 C 6.574018 4.022095 5.010058 3.722180 1.345491 12 C 4.062318 3.017315 5.788826 2.422412 1.441540 13 C 4.020066 2.879807 4.878757 1.404135 2.474336 14 C 2.852605 2.978360 5.902975 2.440318 3.830039 15 C 3.737317 3.790687 5.656066 2.944318 5.023418 16 C 1.736500 4.195275 7.173847 2.921160 4.239506 17 C 1.715440 6.299626 9.522579 4.943252 5.863967 18 C 2.542555 6.306392 8.756864 4.027886 5.269142 19 C 8.186037 11.502933 12.139495 7.889363 9.033537 20 C 3.980945 7.579697 9.426892 4.685382 5.953922 21 C 4.701586 8.663923 10.765616 5.999731 6.927714 22 C 6.076266 9.884615 11.542860 6.878116 7.825325 23 C 6.761164 10.148675 11.116126 6.679121 7.873274 24 C 6.291022 9.245842 9.824656 5.529358 7.030679 25 C 4.973650 7.931640 8.909702 4.399275 6.022788 26 C 5.256345 2.376891 3.627136 2.356105 2.970831 27 C 6.425832 3.627380 2.350802 2.644883 3.575482 28 C 7.604536 4.083327 1.345239 4.031370 4.580738 29 C 7.848874 3.620705 2.354931 4.944032 5.064903 30 C 6.926079 2.347218 3.613336 4.795110 4.655720 31 C 5.593447 1.356321 4.072483 3.683101 3.648886 32 H 7.966487 6.918687 6.568906 4.694355 3.120625 33 H 6.760779 3.411297 4.789054 4.208286 2.134371 34 H 4.087910 4.771520 5.746726 0.977889 3.202082 35 H 2.857627 2.255279 6.247318 3.360164 4.110279 36 H 2.451968 7.213242 10.602414 6.005088 6.784955 37 H 4.427566 8.673362 11.297108 6.504071 7.176412 38 H 6.778557 10.746628 12.583649 7.898010 8.667023 39 H 7.116613 9.688993 9.661679 5.723411 7.367412 40 H 4.911094 7.315799 7.916491 3.561770 5.547652 41 H 6.564905 4.515521 2.593518 2.245587 3.682791 42 H 8.887821 4.509162 2.597913 5.988637 6.027956 43 H 7.366772 2.559453 4.513480 5.765233 5.397282 44 H 4.135665 2.324415 6.110685 3.363749 2.073856 45 H 3.472514 3.844699 6.735470 2.724785 2.043281 46 H 4.215492 4.635171 5.543466 2.599417 5.135229 47 H 3.507921 4.366438 6.635350 3.930944 5.937180 48 H 4.638906 3.460752 4.936544 3.335183 5.219794 6 7 8 9 10 6 N 0.000000 7 N 2.264230 0.000000 8 N 4.383021 6.348461 0.000000 9 N 9.015813 11.067470 7.619114 0.000000 10 C 1.321382 1.358180 5.658294 9.751366 0.000000 11 C 2.204367 1.320949 5.593534 11.176617 2.084772 12 C 2.426763 3.594513 3.334456 9.947940 3.462780 13 C 3.272304 4.335967 2.933185 9.932934 4.231702 14 C 4.590744 5.835994 2.468053 10.023375 5.682205 15 C 5.699994 6.826467 3.162874 10.340067 6.699425 16 C 4.682770 6.381249 1.303614 8.881415 5.940071 17 C 5.957949 7.982375 2.304669 7.760259 7.278417 18 C 5.157183 7.280744 1.376061 6.857135 6.456514 19 C 8.084088 10.199743 6.472802 1.163111 8.908774 20 C 5.512872 7.744712 2.454958 5.390311 6.723947 21 C 6.399090 8.660871 3.723963 4.830593 7.573577 22 C 7.107878 9.359042 4.867641 3.507335 8.166092 23 C 7.037134 9.226280 5.076050 2.592471 7.987783 24 C 6.238194 8.368126 4.239494 3.511782 7.181622 25 C 5.425005 7.587791 2.858823 4.834458 6.508880 26 C 3.982834 4.243782 4.392663 11.255569 4.564542 27 C 4.313575 4.251911 5.157585 11.407387 4.611800 28 C 5.386234 4.790603 6.512816 12.716976 5.436645 29 C 6.092218 5.290810 7.185085 13.813445 6.143266 30 C 5.863649 5.280688 6.660642 13.697033 6.107753 31 C 4.879766 4.779735 5.327969 12.483593 5.370926 32 H 2.099680 2.149740 6.276443 9.427026 1.081461 33 H 3.231829 2.149117 6.085942 12.129203 3.144981 34 H 3.202774 4.934992 1.878504 8.083988 4.303452 35 H 5.079662 6.096818 3.317149 10.926217 6.119345 36 H 6.821883 8.877170 3.348295 7.719865 8.132080 37 H 6.765564 8.995752 4.064671 5.636018 7.974139 38 H 7.929444 10.168205 5.828251 3.485505 8.959189 39 H 6.511166 8.507758 4.882185 3.494032 7.321322 40 H 5.045765 7.081491 2.511528 5.651545 6.095935 41 H 4.087928 4.293513 4.904213 10.592873 4.385257 42 H 7.031688 5.999902 8.261701 14.811579 6.955035 43 H 6.670705 5.984548 7.422343 14.614632 6.898871 44 H 3.258589 3.974777 4.055296 10.886798 4.124288 45 H 2.514474 4.198389 2.732493 9.129349 3.752342 46 H 5.582105 6.830846 2.967562 9.596967 6.557812 47 H 6.608690 7.832262 3.480789 10.555336 7.674583 48 H 6.035110 6.812403 4.162961 11.284472 6.884422 11 12 13 14 15 11 C 0.000000 12 C 2.517404 0.000000 13 C 3.316752 1.554320 0.000000 14 C 4.742900 2.545293 1.562524 0.000000 15 C 5.806955 3.913853 2.553005 1.533005 0.000000 16 C 5.407646 2.952478 2.504765 1.501575 2.480632 17 C 7.160045 4.736719 4.783177 3.914001 4.688690 18 C 6.596656 4.327443 4.225964 3.662465 4.348289 19 C 10.219933 8.871638 8.849544 8.892069 9.239018 20 C 7.282656 5.290677 5.223862 4.917191 5.469876 21 C 8.260717 6.316455 6.461306 6.130137 6.768355 22 C 9.122513 7.390466 7.521628 7.324878 7.878365 23 C 9.113251 7.586222 7.553382 7.516947 7.912569 24 C 8.235478 6.758185 6.529483 6.571853 6.842164 25 C 7.276875 5.568915 5.280580 5.211722 5.533513 26 C 3.190439 2.503362 1.520059 2.534197 3.000698 27 C 3.535915 3.554789 2.528585 3.633897 3.693230 28 C 4.173797 4.688412 3.803695 4.786300 4.702633 29 C 4.508056 5.047947 4.346191 5.135640 5.138974 30 C 4.236807 4.369620 3.844160 4.423581 4.662554 31 C 3.587266 3.096904 2.557113 3.115259 3.619232 32 H 3.128964 4.449428 5.156852 6.584567 7.543537 33 H 1.080680 2.851260 3.514076 4.807177 5.817612 34 H 4.317567 2.652476 1.921845 2.483284 3.066305 35 H 4.878821 2.745820 2.170045 1.093340 2.159209 36 H 8.082902 5.692448 5.842857 4.952583 5.693070 37 H 8.510709 6.464181 6.753293 6.298484 7.054330 38 H 9.957414 8.246665 8.482406 8.259012 8.863714 39 H 8.483206 7.225757 6.876232 7.048127 7.177904 40 H 6.738058 5.100507 4.572541 4.583880 4.747566 41 H 3.818258 3.794706 2.721465 3.879093 3.847921 42 H 5.332951 6.092857 5.430466 6.189745 6.110893 43 H 4.913923 5.054053 4.694315 5.096101 5.373432 44 H 2.738994 1.090678 2.193654 2.820202 4.232452 45 H 3.312020 1.091200 2.181546 2.745568 4.182441 46 H 5.969865 4.208613 2.769820 2.165713 1.092315 47 H 6.773362 4.712819 3.507786 2.173351 1.093109 48 H 5.769725 4.233759 2.815244 2.171731 1.093074 16 17 18 19 20 16 C 0.000000 17 C 2.432066 0.000000 18 C 2.227286 1.371498 0.000000 19 C 7.727473 6.611226 5.694029 0.000000 20 C 3.590309 2.535850 1.466924 4.227212 0.000000 21 C 4.716686 3.033051 2.500794 3.717316 1.402854 22 C 5.971796 4.410947 3.772001 2.451376 2.424073 23 C 6.315033 5.206413 4.264673 1.429366 2.797847 24 C 5.532082 4.942453 3.759991 2.451968 2.424390 25 C 4.148314 3.759926 2.481771 3.718301 1.402559 26 C 3.849503 6.218334 5.715267 10.202513 6.704292 27 C 4.869254 7.216226 6.517202 10.421478 7.309456 28 C 6.129771 8.517381 7.876608 11.753938 8.694252 29 C 6.576337 8.977321 8.523700 12.810548 9.494499 30 C 5.862840 8.201202 7.932268 12.641397 9.043040 31 C 4.511325 6.829313 6.572482 11.405469 7.710662 32 H 6.724382 7.875893 6.964619 8.680692 7.017073 33 H 5.681328 7.577940 7.147147 11.142932 7.983622 34 H 2.421579 4.139730 3.114212 7.019396 3.708423 35 H 2.120973 4.270957 4.331209 9.781717 5.693236 36 H 3.491720 1.080966 2.214719 6.611129 2.941318 37 H 4.823673 2.747860 2.727454 4.585023 2.162578 38 H 6.862758 5.079297 4.648936 2.671698 3.409237 39 H 6.175422 5.882023 4.631397 2.673246 3.409501 40 H 3.765918 4.025559 2.680525 4.594731 2.152205 41 H 4.890737 7.113070 6.238647 9.650118 6.841778 42 H 7.644427 10.048959 9.603845 13.825788 10.567278 43 H 6.507245 8.763930 8.636457 13.540901 9.823267 44 H 3.372232 5.099462 4.961735 9.795324 6.065795 45 H 2.550234 3.870691 3.478661 8.038571 4.407184 46 H 2.755705 4.795842 4.173685 8.532534 5.059209 47 H 2.703461 4.527727 4.424303 9.445348 5.603954 48 H 3.434573 5.723759 5.399494 10.200599 6.508578 21 22 23 24 25 21 C 0.000000 22 C 1.385957 0.000000 23 C 2.411352 1.402666 0.000000 24 C 2.792349 2.429984 1.401834 0.000000 25 C 2.417780 2.792325 2.411316 1.386758 0.000000 26 C 7.967598 8.999238 8.948897 7.847985 6.647762 27 C 8.628246 9.521904 9.270196 8.058061 6.989399 28 C 10.014548 10.906294 10.629414 9.396776 8.355178 29 C 10.779664 11.772587 11.622611 10.443920 9.318933 30 C 10.265592 11.361833 11.375788 10.289694 9.071658 31 C 8.909671 10.032504 10.109021 9.074006 7.821028 32 H 7.772731 8.192129 7.906350 7.156764 6.681979 33 H 8.993372 9.940814 9.985991 9.087068 8.046670 34 H 5.031671 5.920694 5.766735 4.658246 3.469097 35 H 6.795900 8.062442 8.383615 7.524837 6.151571 36 H 2.940312 4.261452 5.278182 5.288349 4.288569 37 H 1.085548 2.135979 3.391230 3.877644 3.405544 38 H 2.150158 1.085114 2.158598 3.411600 3.877390 39 H 3.877516 3.411913 2.158051 1.085189 2.150835 40 H 3.399087 3.876986 3.396452 2.145582 1.084698 41 H 8.176565 8.953838 8.570367 7.307207 6.342337 42 H 11.858287 12.838737 12.659334 11.460959 10.359550 43 H 11.000304 12.149462 12.246378 11.205482 9.953890 44 H 7.013046 8.165072 8.481738 7.720329 6.493816 45 H 5.327939 6.425507 6.732882 6.032898 4.851325 46 H 6.422377 7.403415 7.268838 6.103826 4.875201 47 H 6.815990 7.967432 8.103371 7.123133 5.810238 48 H 7.822375 8.916694 8.898660 7.775630 6.498043 26 27 28 29 30 26 C 0.000000 27 C 1.394653 0.000000 28 C 2.409095 1.387519 0.000000 29 C 2.826736 2.431296 1.387876 0.000000 30 C 2.444786 2.789255 2.385831 1.391882 0.000000 31 C 1.396607 2.382933 2.727274 2.397543 1.386437 32 H 5.534816 5.441026 6.234025 7.032600 7.106575 33 H 3.014888 3.458282 3.829359 3.843499 3.438991 34 H 3.193686 3.612467 4.999216 5.879165 5.633183 35 H 2.761700 4.050442 5.011763 5.062847 4.100205 36 H 7.273486 8.292222 9.589126 10.019878 9.199769 37 H 8.271842 9.074428 10.447614 11.098464 10.459441 38 H 9.975458 10.541390 11.926652 12.764190 12.309227 39 H 8.073550 8.097232 9.380276 10.520153 10.508766 40 H 5.836748 6.066038 7.410050 8.420606 8.262140 41 H 2.146915 1.082976 2.149588 3.407503 3.872140 42 H 3.911163 3.407891 2.149590 1.084640 2.165652 43 H 3.412943 3.873671 3.384101 2.165749 1.084942 44 H 2.732316 3.964488 4.893347 4.947394 4.023398 45 H 3.453176 4.465310 5.683927 6.107531 5.412669 46 H 3.327124 3.688127 4.788500 5.489745 5.252402 47 H 4.009342 4.754664 5.685637 6.004398 5.430613 48 H 2.664270 3.214096 3.973357 4.284765 3.881257 31 32 33 34 35 31 C 0.000000 32 H 6.408773 0.000000 33 H 2.993369 4.160583 0.000000 34 H 4.429594 4.930040 4.892827 0.000000 35 H 2.818784 7.097297 4.738514 3.486833 0.000000 36 H 7.829541 8.679258 8.508684 5.179032 5.218234 37 H 9.079853 8.242073 9.179839 5.561499 6.811856 38 H 10.965271 8.941336 10.781548 6.943451 8.935078 39 H 9.371754 7.204608 9.356984 4.956912 8.062056 40 H 7.069512 6.339311 7.463562 2.698609 5.604833 41 H 3.371194 5.066150 4.024511 3.175172 4.535094 42 H 3.392099 7.796347 4.605990 6.934360 6.072539 43 H 2.137555 7.917857 3.984917 6.553973 4.569453 44 H 2.794114 5.161035 2.702121 3.637832 2.575418 45 H 4.095555 4.601075 3.800474 2.547434 3.044116 46 H 4.253118 7.291469 6.137905 2.633574 3.063988 47 H 4.428247 8.516053 6.751192 3.880530 2.520027 48 H 3.072305 7.770430 5.618329 3.732488 2.483028 36 37 38 39 40 36 H 0.000000 37 H 2.326455 0.000000 38 H 4.728202 2.463980 0.000000 39 H 6.302071 4.962772 4.305607 0.000000 40 H 4.754772 4.300881 4.962069 2.478957 0.000000 41 H 8.188304 8.734112 9.994249 7.244407 5.377075 42 H 11.088109 12.182982 13.834753 11.495030 9.441746 43 H 9.714173 11.110789 13.066104 11.476494 9.184656 44 H 5.988659 7.018922 8.967604 8.243661 6.066991 45 H 4.772127 5.422676 7.238972 6.617145 4.561987 46 H 5.810451 6.865788 8.434096 6.325576 3.982817 47 H 5.425513 7.013260 8.906729 7.531293 5.131341 48 H 6.727634 8.113077 9.913226 8.031833 5.645844 41 42 43 44 45 41 H 0.000000 42 H 4.293091 0.000000 43 H 4.956622 2.524271 0.000000 44 H 4.450703 5.943353 4.505132 0.000000 45 H 4.539170 7.163024 6.066146 1.773878 0.000000 46 H 3.532133 6.454158 6.085423 4.762205 4.396541 47 H 4.927167 6.928429 6.008499 4.922294 4.837996 48 H 3.574660 5.190346 4.578473 4.423377 4.740284 46 47 48 46 H 0.000000 47 H 1.776445 0.000000 48 H 1.773689 1.773663 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327637 0.0740429 0.0662005 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.7397523906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.6853572968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.004794 0.002209 -0.003423 Rot= 1.000000 -0.000114 0.000087 -0.000093 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2634 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2502 511. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25897563 A.U. after 9 cycles NFock= 9 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 0.000180946 -0.000133796 -0.000017885 2 9 0.000089600 0.000169638 0.000102211 3 9 -0.000040711 0.000022824 0.000023192 4 8 0.000161417 0.000191369 -0.000457297 5 7 -0.000444389 -0.000293565 -0.000232384 6 7 0.000050227 0.000426389 -0.000373653 7 7 -0.000067987 -0.000255946 0.000285434 8 7 -0.000128388 -0.000274464 0.000212462 9 7 0.000067730 -0.000014578 -0.000122091 10 6 0.000753039 0.000033122 0.000287855 11 6 -0.000339360 0.000028629 -0.000048253 12 6 -0.000019793 0.000199536 -0.000046269 13 6 0.000253669 -0.000219946 0.000102608 14 6 -0.000013325 -0.000026997 0.000078202 15 6 -0.000046145 -0.000011586 -0.000026557 16 6 -0.000312646 0.000109301 -0.000030212 17 6 0.000039966 0.000010092 0.000149648 18 6 -0.000094627 0.000025495 0.000054687 19 6 -0.000190614 0.000055845 0.000224614 20 6 -0.000041917 0.000017113 -0.000003504 21 6 0.000013961 -0.000024587 0.000107520 22 6 -0.000120616 0.000058337 0.000027428 23 6 0.000163660 -0.000055929 -0.000148993 24 6 -0.000055303 0.000045069 -0.000080169 25 6 0.000112236 -0.000042605 -0.000033296 26 6 0.000035086 0.000077847 0.000037650 27 6 0.000057885 0.000058530 0.000046682 28 6 0.000086312 -0.000035383 -0.000113187 29 6 -0.000032016 0.000017029 0.000016518 30 6 0.000003679 -0.000001190 0.000004916 31 6 0.000068944 0.000015289 -0.000051852 32 1 0.000064286 0.000015993 0.000038250 33 1 -0.000070045 -0.000078687 -0.000012574 34 1 -0.000101615 -0.000013142 0.000044917 35 1 0.000038973 -0.000162012 0.000039640 36 1 -0.000008951 -0.000000611 0.000020435 37 1 0.000004872 -0.000005656 0.000017276 38 1 -0.000023458 0.000005466 0.000017384 39 1 0.000020290 -0.000005838 -0.000027963 40 1 0.000024963 -0.000021851 -0.000000130 41 1 -0.000016371 0.000000114 0.000024111 42 1 0.000011295 -0.000001349 -0.000006632 43 1 -0.000007598 -0.000002682 0.000002736 44 1 -0.000091351 0.000003650 -0.000095063 45 1 -0.000076481 0.000056699 -0.000010188 46 1 0.000017063 0.000030599 0.000012520 47 1 0.000025816 0.000022381 -0.000004879 48 1 -0.000002206 -0.000013957 -0.000035866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753039 RMS 0.000138950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568528 RMS 0.000128570 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= -6.40D-07 DEPred=-1.86D-05 R= 3.44D-02 Trust test= 3.44D-02 RLast= 3.90D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00328 0.00637 0.00818 0.00897 Eigenvalues --- 0.01136 0.01204 0.01310 0.01531 0.01666 Eigenvalues --- 0.01698 0.01768 0.01801 0.01856 0.02015 Eigenvalues --- 0.02049 0.02067 0.02127 0.02134 0.02146 Eigenvalues --- 0.02169 0.02171 0.02180 0.02195 0.02201 Eigenvalues --- 0.02204 0.02217 0.02226 0.02231 0.02241 Eigenvalues --- 0.02243 0.02274 0.02276 0.02372 0.02460 Eigenvalues --- 0.02499 0.02538 0.03168 0.04458 0.04553 Eigenvalues --- 0.05026 0.05388 0.05524 0.05602 0.05632 Eigenvalues --- 0.05933 0.06831 0.08153 0.09422 0.12589 Eigenvalues --- 0.15417 0.15892 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16044 0.16207 0.16918 Eigenvalues --- 0.18670 0.19172 0.21143 0.21867 0.21971 Eigenvalues --- 0.22419 0.22785 0.23158 0.23515 0.23587 Eigenvalues --- 0.23756 0.23969 0.24563 0.24931 0.24984 Eigenvalues --- 0.24995 0.24998 0.25000 0.25109 0.25629 Eigenvalues --- 0.26717 0.27418 0.29162 0.29932 0.30414 Eigenvalues --- 0.30625 0.33067 0.33160 0.34357 0.34447 Eigenvalues --- 0.34479 0.34578 0.34675 0.34859 0.35279 Eigenvalues --- 0.35359 0.35376 0.35390 0.35426 0.35435 Eigenvalues --- 0.35641 0.35857 0.35894 0.36003 0.36216 Eigenvalues --- 0.38742 0.40915 0.41453 0.41745 0.42317 Eigenvalues --- 0.43015 0.43439 0.44352 0.45339 0.45544 Eigenvalues --- 0.46553 0.46671 0.46857 0.46887 0.47431 Eigenvalues --- 0.47754 0.47845 0.48083 0.49741 0.52338 Eigenvalues --- 0.52664 0.53552 0.54232 0.55953 0.59207 Eigenvalues --- 0.63379 0.64146 1.25828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.12125654D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64482 0.53676 -0.08649 -0.02881 -0.01698 RFO-DIIS coefs: -0.04930 Iteration 1 RMS(Cart)= 0.01053056 RMS(Int)= 0.00001994 Iteration 2 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28151 -0.00003 -0.00001 -0.00027 -0.00028 3.28123 R2 3.24171 0.00001 -0.00015 0.00024 0.00009 3.24180 R3 2.56308 0.00002 -0.00021 0.00031 0.00010 2.56318 R4 2.54213 -0.00005 0.00033 -0.00040 -0.00006 2.54207 R5 2.65343 -0.00014 0.00037 -0.00061 -0.00024 2.65319 R6 1.84794 0.00006 0.00025 -0.00018 0.00007 1.84801 R7 2.54925 0.00026 0.00005 0.00010 0.00015 2.54940 R8 2.54261 -0.00020 -0.00020 0.00002 -0.00018 2.54243 R9 2.72412 -0.00010 0.00042 -0.00071 -0.00029 2.72383 R10 2.49705 0.00008 -0.00000 0.00011 0.00010 2.49715 R11 2.56659 -0.00005 0.00009 -0.00020 -0.00011 2.56648 R12 2.49623 0.00038 0.00027 -0.00004 0.00023 2.49646 R13 2.46347 0.00018 0.00011 0.00001 0.00012 2.46360 R14 2.60038 0.00009 0.00009 -0.00007 0.00002 2.60040 R15 2.19796 -0.00002 0.00008 -0.00014 -0.00006 2.19790 R16 2.04366 0.00008 0.00002 0.00008 0.00010 2.04376 R17 2.04219 0.00002 -0.00006 0.00012 0.00006 2.04225 R18 2.93724 -0.00003 0.00014 -0.00040 -0.00026 2.93698 R19 2.06108 0.00009 -0.00005 0.00018 0.00013 2.06121 R20 2.06207 -0.00002 -0.00014 0.00023 0.00009 2.06216 R21 2.95274 0.00054 0.00058 -0.00032 0.00026 2.95300 R22 2.87250 0.00004 -0.00003 0.00010 0.00006 2.87256 R23 2.89696 0.00000 0.00003 -0.00004 -0.00001 2.89695 R24 2.83757 0.00046 0.00031 0.00004 0.00034 2.83791 R25 2.06611 -0.00013 -0.00021 0.00021 0.00000 2.06611 R26 2.06418 -0.00000 0.00002 -0.00003 -0.00001 2.06417 R27 2.06568 -0.00003 -0.00006 0.00008 0.00001 2.06569 R28 2.06561 0.00003 0.00001 0.00001 0.00002 2.06563 R29 2.59176 -0.00011 -0.00003 -0.00003 -0.00006 2.59169 R30 2.04273 0.00002 0.00003 -0.00002 0.00001 2.04274 R31 2.77208 -0.00003 0.00002 -0.00008 -0.00006 2.77202 R32 2.70111 -0.00004 -0.00016 0.00024 0.00008 2.70119 R33 2.65101 0.00007 0.00017 -0.00023 -0.00005 2.65096 R34 2.65045 0.00010 0.00021 -0.00027 -0.00007 2.65039 R35 2.61908 -0.00010 -0.00001 -0.00005 -0.00006 2.61902 R36 2.05139 0.00000 -0.00006 0.00008 0.00003 2.05142 R37 2.65066 0.00011 0.00015 -0.00017 -0.00002 2.65063 R38 2.05057 0.00002 -0.00002 0.00004 0.00003 2.05059 R39 2.64908 0.00006 0.00013 -0.00016 -0.00004 2.64905 R40 2.62059 -0.00009 -0.00003 -0.00001 -0.00004 2.62056 R41 2.05071 0.00003 0.00000 0.00002 0.00002 2.05073 R42 2.04978 0.00000 -0.00001 0.00002 0.00001 2.04979 R43 2.63551 0.00004 0.00005 -0.00007 -0.00001 2.63550 R44 2.63920 -0.00003 0.00001 -0.00002 -0.00001 2.63919 R45 2.62203 0.00008 -0.00003 0.00010 0.00007 2.62210 R46 2.04653 -0.00000 0.00002 -0.00005 -0.00003 2.04650 R47 2.62271 0.00002 0.00002 -0.00007 -0.00005 2.62265 R48 2.63028 0.00000 -0.00004 0.00009 0.00006 2.63033 R49 2.04967 0.00001 0.00002 -0.00003 -0.00002 2.04966 R50 2.61999 -0.00001 0.00005 -0.00010 -0.00005 2.61994 R51 2.05024 0.00000 -0.00002 0.00004 0.00002 2.05026 A1 1.56354 0.00025 0.00016 0.00017 0.00032 1.56387 A2 1.85334 -0.00016 -0.00034 -0.00007 -0.00041 1.85292 A3 1.91620 -0.00025 0.00007 -0.00052 -0.00046 1.91574 A4 2.10831 0.00037 0.00003 0.00100 0.00102 2.10933 A5 2.25403 -0.00012 -0.00011 -0.00033 -0.00044 2.25359 A6 1.78433 0.00051 0.00001 0.00094 0.00095 1.78529 A7 1.78328 0.00038 -0.00007 0.00084 0.00077 1.78405 A8 1.96196 0.00015 0.00001 0.00024 0.00025 1.96221 A9 2.01301 -0.00057 -0.00000 -0.00110 -0.00111 2.01190 A10 2.12046 0.00029 -0.00002 0.00060 0.00058 2.12104 A11 2.14969 0.00028 0.00003 0.00050 0.00053 2.15022 A12 1.92788 -0.00007 -0.00000 -0.00015 -0.00015 1.92773 A13 2.14408 -0.00006 -0.00007 -0.00000 -0.00008 2.14400 A14 2.21119 0.00013 0.00007 0.00017 0.00023 2.21143 A15 1.94269 -0.00016 0.00010 -0.00044 -0.00034 1.94235 A16 1.90561 0.00004 -0.00010 -0.00050 -0.00060 1.90501 A17 1.86300 0.00011 0.00015 0.00066 0.00081 1.86381 A18 1.93465 -0.00006 0.00006 -0.00062 -0.00056 1.93410 A19 1.91746 0.00011 0.00000 0.00055 0.00055 1.91801 A20 1.89859 -0.00003 -0.00023 0.00041 0.00019 1.89878 A21 1.91686 0.00029 0.00017 0.00049 0.00066 1.91752 A22 1.92990 -0.00001 0.00041 0.00002 0.00042 1.93032 A23 1.87265 -0.00017 -0.00037 0.00005 -0.00032 1.87233 A24 1.91107 -0.00007 -0.00005 0.00004 -0.00001 1.91107 A25 1.90284 -0.00035 -0.00058 -0.00034 -0.00092 1.90192 A26 1.93005 0.00031 0.00040 -0.00026 0.00014 1.93020 A27 1.93942 -0.00021 0.00013 -0.00019 -0.00006 1.93936 A28 1.91368 0.00049 0.00074 0.00052 0.00126 1.91494 A29 1.89001 -0.00007 -0.00000 -0.00052 -0.00053 1.88948 A30 1.91388 -0.00012 0.00021 -0.00044 -0.00023 1.91365 A31 1.91041 0.00009 -0.00039 0.00018 -0.00022 1.91019 A32 1.89579 -0.00018 -0.00071 0.00047 -0.00024 1.89555 A33 1.92037 -0.00005 0.00029 -0.00057 -0.00029 1.92009 A34 1.93010 -0.00001 -0.00026 0.00038 0.00012 1.93022 A35 1.92790 0.00004 0.00002 0.00010 0.00013 1.92802 A36 1.89809 0.00003 -0.00005 0.00008 0.00003 1.89812 A37 1.89381 0.00000 0.00014 -0.00022 -0.00008 1.89374 A38 1.89277 -0.00001 -0.00014 0.00023 0.00009 1.89285 A39 1.98201 -0.00031 -0.00015 -0.00019 -0.00034 1.98166 A40 2.15292 -0.00010 -0.00025 0.00061 0.00036 2.15328 A41 2.14825 0.00041 0.00040 -0.00042 -0.00002 2.14823 A42 1.92699 -0.00013 -0.00006 -0.00015 -0.00022 1.92678 A43 2.10896 0.00007 -0.00005 0.00010 0.00005 2.10901 A44 2.24692 0.00006 0.00013 0.00000 0.00013 2.24705 A45 1.99017 0.00004 0.00004 -0.00004 -0.00000 1.99017 A46 2.08380 -0.00003 -0.00000 0.00000 0.00000 2.08380 A47 2.20915 -0.00001 -0.00004 0.00005 0.00001 2.20916 A48 2.11592 -0.00002 -0.00009 0.00008 -0.00001 2.11590 A49 2.08955 -0.00003 -0.00003 0.00004 0.00001 2.08956 A50 2.07772 0.00004 0.00012 -0.00012 -0.00000 2.07772 A51 2.10720 -0.00002 -0.00007 0.00008 0.00002 2.10722 A52 2.09723 0.00003 0.00018 -0.00020 -0.00003 2.09720 A53 2.07858 -0.00001 -0.00011 0.00011 0.00001 2.07859 A54 2.08913 -0.00003 -0.00016 0.00020 0.00004 2.08917 A55 2.10244 -0.00001 -0.00017 0.00022 0.00005 2.10249 A56 2.09157 0.00003 0.00032 -0.00042 -0.00009 2.09148 A57 2.09260 -0.00008 -0.00016 0.00014 -0.00002 2.09258 A58 2.09445 0.00004 -0.00017 0.00031 0.00014 2.09459 A59 2.09613 0.00004 0.00033 -0.00044 -0.00012 2.09601 A60 2.08912 -0.00002 -0.00024 0.00036 0.00011 2.08923 A61 2.09180 0.00003 0.00032 -0.00043 -0.00011 2.09169 A62 2.10226 -0.00001 -0.00008 0.00007 -0.00000 2.10226 A63 2.10702 -0.00003 0.00003 -0.00008 -0.00006 2.10697 A64 2.08188 0.00005 0.00019 -0.00015 0.00004 2.08192 A65 2.09426 -0.00002 -0.00022 0.00023 0.00001 2.09427 A66 2.09934 -0.00000 -0.00005 0.00010 0.00005 2.09940 A67 2.13704 0.00002 0.00010 -0.00018 -0.00008 2.13695 A68 2.04615 -0.00002 -0.00009 0.00009 0.00000 2.04615 A69 2.09391 0.00001 0.00001 -0.00003 -0.00001 2.09389 A70 2.08714 -0.00004 0.00012 -0.00023 -0.00011 2.08702 A71 2.10211 0.00002 -0.00013 0.00026 0.00013 2.10224 A72 2.07130 0.00003 -0.00013 0.00017 0.00004 2.07134 A73 2.07680 0.00001 0.00006 -0.00011 -0.00006 2.07674 A74 2.13509 -0.00003 0.00007 -0.00005 0.00002 2.13510 A75 2.06384 0.00001 -0.00006 0.00003 -0.00003 2.06381 A76 2.09929 -0.00001 0.00018 -0.00021 -0.00003 2.09926 A77 2.12005 0.00001 -0.00012 0.00018 0.00006 2.12011 A78 2.08215 0.00001 0.00000 0.00002 0.00002 2.08217 A79 2.11979 0.00000 -0.00013 0.00018 0.00005 2.11984 A80 2.08125 -0.00001 0.00012 -0.00020 -0.00007 2.08118 A81 2.08383 -0.00004 -0.00005 -0.00003 -0.00008 2.08375 A82 2.05407 0.00001 -0.00003 0.00009 0.00007 2.05413 A83 2.14524 0.00003 0.00006 -0.00005 0.00001 2.14525 A84 3.13734 0.00031 0.00256 0.00320 0.00576 3.14310 A85 3.14295 -0.00001 -0.00068 0.00116 0.00048 3.14343 D1 -0.00073 0.00008 -0.00053 0.00321 0.00269 0.00195 D2 3.13865 0.00004 -0.00106 0.00241 0.00135 3.14000 D3 0.00861 -0.00006 0.00074 -0.00320 -0.00246 0.00615 D4 -3.10867 -0.00002 0.00006 -0.00107 -0.00101 -3.10968 D5 1.25925 0.00017 0.00270 -0.00091 0.00179 1.26105 D6 -0.85174 0.00008 0.00239 -0.00129 0.00109 -0.85064 D7 -2.95795 -0.00019 0.00189 -0.00102 0.00087 -2.95707 D8 0.01004 -0.00002 0.00008 -0.00068 -0.00060 0.00944 D9 3.05728 -0.00001 -0.00011 0.00074 0.00063 3.05791 D10 -0.01197 0.00002 -0.00017 0.00080 0.00063 -0.01133 D11 3.13792 -0.00001 0.00065 -0.00116 -0.00051 3.13741 D12 -3.04902 -0.00002 0.00003 -0.00087 -0.00083 -3.04985 D13 0.10087 -0.00005 0.00085 -0.00282 -0.00197 0.09889 D14 -1.56909 -0.00009 0.00008 -0.00025 -0.00017 -1.56926 D15 2.57268 0.00006 -0.00000 0.00118 0.00117 2.57385 D16 0.52318 0.00002 0.00023 0.00058 0.00082 0.52400 D17 1.45795 -0.00008 -0.00014 0.00149 0.00135 1.45930 D18 -0.68347 0.00007 -0.00022 0.00291 0.00269 -0.68078 D19 -2.73296 0.00002 0.00001 0.00232 0.00233 -2.73063 D20 -0.00526 0.00002 0.00003 0.00038 0.00040 -0.00486 D21 3.12904 -0.00000 -0.00004 0.00010 0.00006 3.12910 D22 -0.00156 -0.00001 -0.00012 0.00007 -0.00005 -0.00161 D23 -3.13572 0.00001 -0.00005 0.00035 0.00030 -3.13542 D24 0.00800 -0.00000 0.00017 -0.00051 -0.00035 0.00765 D25 3.14090 0.00002 -0.00069 0.00154 0.00085 -3.14144 D26 -0.00744 -0.00007 0.00016 -0.00228 -0.00212 -0.00957 D27 3.13636 -0.00003 0.00070 -0.00149 -0.00079 3.13556 D28 0.01447 0.00003 0.00044 -0.00027 0.00017 0.01463 D29 -3.13862 0.00002 0.00021 0.00035 0.00056 -3.13805 D30 0.92287 -0.00003 0.00124 0.00547 0.00671 0.92959 D31 3.04517 0.00010 0.00182 0.00584 0.00766 3.05282 D32 -1.12436 0.00022 0.00193 0.00533 0.00725 -1.11710 D33 3.04750 -0.00012 0.00123 0.00410 0.00533 3.05282 D34 -1.11340 -0.00000 0.00181 0.00446 0.00627 -1.10713 D35 1.00027 0.00012 0.00192 0.00395 0.00587 1.00613 D36 -1.13682 -0.00013 0.00099 0.00458 0.00556 -1.13126 D37 0.98547 -0.00001 0.00157 0.00494 0.00651 0.99198 D38 3.09913 0.00012 0.00168 0.00443 0.00611 3.10524 D39 -1.03864 0.00011 0.00139 0.00111 0.00250 -1.03614 D40 1.07995 0.00015 0.00223 0.00079 0.00302 1.08297 D41 -3.13741 0.00017 0.00180 0.00135 0.00314 -3.13426 D42 3.13012 -0.00019 0.00095 0.00046 0.00141 3.13153 D43 -1.03447 -0.00015 0.00179 0.00013 0.00192 -1.03255 D44 1.03135 -0.00013 0.00135 0.00069 0.00205 1.03340 D45 1.03301 0.00009 0.00144 0.00102 0.00246 1.03547 D46 -3.13158 0.00013 0.00229 0.00069 0.00298 -3.12861 D47 -1.06575 0.00015 0.00185 0.00125 0.00310 -1.06265 D48 -0.04343 0.00011 0.00652 -0.00020 0.00632 -0.03712 D49 3.13828 0.00019 0.00761 -0.00036 0.00725 -3.13766 D50 2.03161 0.00017 0.00619 0.00023 0.00642 2.03803 D51 -1.06986 0.00024 0.00729 0.00007 0.00735 -1.06251 D52 -2.14954 0.00005 0.00601 -0.00010 0.00592 -2.14363 D53 1.03217 0.00013 0.00711 -0.00026 0.00685 1.03902 D54 1.00356 0.00018 0.00119 -0.00135 -0.00016 1.00340 D55 3.10079 0.00018 0.00114 -0.00138 -0.00023 3.10055 D56 -1.08694 0.00019 0.00081 -0.00078 0.00003 -1.08691 D57 -1.11491 -0.00021 0.00003 -0.00159 -0.00155 -1.11646 D58 0.98231 -0.00022 -0.00001 -0.00162 -0.00163 0.98069 D59 3.07777 -0.00021 -0.00034 -0.00102 -0.00136 3.07641 D60 3.09020 0.00002 0.00101 -0.00200 -0.00099 3.08921 D61 -1.09576 0.00002 0.00097 -0.00203 -0.00106 -1.09682 D62 0.99970 0.00003 0.00064 -0.00143 -0.00079 0.99890 D63 2.35049 0.00001 0.00133 -0.00533 -0.00400 2.34649 D64 -0.79352 -0.00004 0.00074 -0.00620 -0.00546 -0.79899 D65 -1.79881 -0.00001 0.00211 -0.00551 -0.00340 -1.80221 D66 1.34036 -0.00005 0.00152 -0.00638 -0.00487 1.33550 D67 0.28825 -0.00008 0.00132 -0.00527 -0.00395 0.28430 D68 -2.85576 -0.00012 0.00074 -0.00615 -0.00541 -2.86118 D69 -0.01471 0.00003 -0.00082 0.00268 0.00185 -0.01286 D70 3.13935 0.00004 -0.00058 0.00200 0.00142 3.14077 D71 3.10012 -0.00000 -0.00008 0.00033 0.00025 3.10037 D72 -0.02900 -0.00000 0.00017 -0.00035 -0.00018 -0.02919 D73 2.85189 -0.00000 0.00010 -0.00019 -0.00009 2.85180 D74 -0.28782 -0.00000 0.00019 -0.00038 -0.00019 -0.28801 D75 -0.30277 -0.00000 -0.00016 0.00052 0.00036 -0.30241 D76 2.84070 -0.00000 -0.00006 0.00032 0.00026 2.84096 D77 3.13204 -0.00000 0.00021 -0.00033 -0.00012 3.13192 D78 -0.03022 -0.00000 0.00044 -0.00065 -0.00022 -0.03044 D79 -0.01142 -0.00000 0.00011 -0.00014 -0.00003 -0.01145 D80 3.10951 -0.00000 0.00034 -0.00046 -0.00012 3.10938 D81 -3.13541 0.00000 -0.00022 0.00034 0.00012 -3.13529 D82 -0.00188 -0.00000 -0.00033 0.00038 0.00005 -0.00183 D83 0.00802 0.00000 -0.00012 0.00015 0.00003 0.00805 D84 3.14155 -0.00001 -0.00024 0.00019 -0.00004 3.14150 D85 0.00687 0.00000 0.00000 -0.00001 -0.00001 0.00686 D86 3.13806 0.00000 0.00007 -0.00007 0.00000 3.13806 D87 -3.11427 -0.00000 -0.00023 0.00031 0.00008 -3.11418 D88 0.01692 0.00000 -0.00015 0.00025 0.00010 0.01702 D89 3.13898 0.00001 -0.00009 0.00020 0.00011 3.13909 D90 0.00116 0.00000 -0.00011 0.00016 0.00005 0.00121 D91 0.00773 0.00000 -0.00015 0.00025 0.00010 0.00782 D92 -3.13009 -0.00000 -0.00018 0.00021 0.00004 -3.13005 D93 3.14087 -0.00001 0.00008 -0.00019 -0.00011 3.14076 D94 0.00256 -0.00000 0.00018 -0.00025 -0.00007 0.00249 D95 -0.00450 -0.00000 0.00010 -0.00015 -0.00005 -0.00455 D96 3.14037 0.00000 0.00020 -0.00022 -0.00002 3.14036 D97 -0.00016 0.00000 0.00002 -0.00000 0.00001 -0.00014 D98 -3.13362 0.00001 0.00013 -0.00004 0.00009 -3.13354 D99 3.13813 -0.00000 -0.00009 0.00006 -0.00002 3.13811 D100 0.00467 0.00000 0.00003 0.00002 0.00005 0.00472 D101 -3.10188 -0.00001 0.00037 -0.00067 -0.00031 -3.10219 D102 0.03123 0.00003 0.00104 -0.00091 0.00013 0.03136 D103 0.00163 -0.00008 -0.00067 -0.00053 -0.00120 0.00044 D104 3.13475 -0.00004 0.00001 -0.00077 -0.00076 3.13399 D105 -0.03097 0.00010 0.00111 -0.00031 0.00080 -0.03017 D106 3.10051 -0.00001 -0.00054 0.00073 0.00020 3.10071 D107 -3.13360 0.00017 0.00217 -0.00046 0.00170 -3.13189 D108 -0.00211 0.00006 0.00052 0.00057 0.00110 -0.00101 D109 3.13952 0.00003 0.00019 0.00024 0.00043 3.13995 D110 -0.00000 0.00004 0.00031 0.00024 0.00055 0.00055 D111 0.00648 -0.00001 -0.00050 0.00048 -0.00001 0.00647 D112 -3.13304 0.00000 -0.00037 0.00049 0.00011 -3.13293 D113 -3.14076 0.00003 0.00035 0.00003 0.00039 -3.14037 D114 0.00014 -0.00000 -0.00002 0.00003 0.00001 0.00015 D115 -0.00124 0.00002 0.00023 0.00003 0.00026 -0.00098 D116 3.13965 -0.00002 -0.00014 0.00003 -0.00011 3.13954 D117 0.00079 -0.00003 -0.00038 -0.00000 -0.00038 0.00041 D118 -3.14140 -0.00005 -0.00076 0.00025 -0.00051 3.14128 D119 -3.14010 -0.00000 -0.00001 0.00000 -0.00000 -3.14010 D120 0.00090 -0.00002 -0.00038 0.00025 -0.00013 0.00077 D121 3.13255 -0.00012 -0.00161 0.00071 -0.00090 3.13165 D122 0.00091 -0.00001 0.00000 -0.00031 -0.00031 0.00059 D123 -0.00846 -0.00010 -0.00124 0.00046 -0.00078 -0.00925 D124 -3.14011 0.00001 0.00037 -0.00056 -0.00019 -3.14030 Item Value Threshold Converged? Maximum Force 0.000569 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.050466 0.000006 NO RMS Displacement 0.010535 0.000004 NO Predicted change in Energy=-1.058315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999482 7.968416 6.696066 2 9 0 -2.025512 10.795749 2.826514 3 9 0 2.449577 9.493435 0.043200 4 8 0 1.047445 8.393874 4.492720 5 7 0 1.087910 11.146574 5.103274 6 7 0 2.096464 10.859561 5.952082 7 7 0 2.730724 12.450631 4.472438 8 7 0 -0.528057 7.363782 6.474304 9 7 0 3.819362 4.285420 11.920472 10 6 0 3.054247 11.668636 5.534660 11 6 0 1.484701 12.086941 4.226712 12 6 0 -0.144956 10.400774 5.141011 13 6 0 -0.087026 9.166751 4.197978 14 6 0 -1.388888 8.319218 4.367551 15 6 0 -1.377041 7.097441 3.441696 16 6 0 -1.518720 7.869968 5.794641 17 6 0 -2.203942 7.286652 8.054450 18 6 0 -0.888169 7.034596 7.760979 19 6 0 3.020104 4.755514 11.218365 20 6 0 0.113280 6.455856 8.663161 21 6 0 -0.090216 6.423186 10.050765 22 6 0 0.857832 5.863579 10.892686 23 6 0 2.038122 5.330916 10.353593 24 6 0 2.257222 5.366386 8.969461 25 6 0 1.299835 5.925220 8.136298 26 6 0 0.054720 9.647648 2.762941 27 6 0 1.194800 9.331406 2.024534 28 6 0 1.338640 9.812925 0.731183 29 6 0 0.379378 10.612675 0.125923 30 6 0 -0.763369 10.934965 0.852337 31 6 0 -0.904809 10.451962 2.144172 32 1 0 4.020130 11.699384 6.020244 33 1 0 0.841283 12.471116 3.448017 34 1 0 0.863427 7.954983 5.347032 35 1 0 -2.244969 8.953521 4.122238 36 1 0 -2.742579 7.089350 8.970661 37 1 0 -0.988344 6.855651 10.480634 38 1 0 0.697382 5.843583 11.965700 39 1 0 3.172334 4.954150 8.556796 40 1 0 1.461185 5.948375 7.063911 41 1 0 1.966518 8.715936 2.470013 42 1 0 0.526961 10.972429 -0.886610 43 1 0 -1.546027 11.556583 0.430251 44 1 0 -0.970107 11.059463 4.867186 45 1 0 -0.283902 10.073501 6.172710 46 1 0 -0.495715 6.484361 3.643040 47 1 0 -2.271576 6.488673 3.596970 48 1 0 -1.349534 7.411295 2.395000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890384 0.000000 3 F 8.733759 5.428561 0.000000 4 O 4.627457 4.241262 4.793040 0.000000 5 N 5.417051 3.872998 5.494666 2.819888 0.000000 6 N 5.906005 5.173387 6.075020 3.051195 1.349085 7 N 7.607235 5.298063 5.333122 4.392165 2.190287 8 N 2.553958 5.227536 7.400055 2.733124 4.335964 9 N 9.346417 12.619311 13.041063 8.929414 10.050396 10 C 7.189445 5.822366 5.937446 3.979568 2.079693 11 C 6.570225 3.993661 5.015878 3.728364 1.345398 12 C 4.059911 3.008220 5.791592 2.422756 1.441388 13 C 4.019806 2.879631 4.878858 1.404007 2.473810 14 C 2.852903 2.985513 5.900221 2.440688 3.830112 15 C 3.739229 3.804792 5.650979 2.943386 5.023176 16 C 1.736350 4.198430 7.173709 2.924838 4.243661 17 C 1.715486 6.298961 9.523930 4.948068 5.868963 18 C 2.542381 6.307833 8.760739 4.034322 5.279833 19 C 8.185924 11.505036 12.151449 7.897048 9.053914 20 C 3.980777 7.581262 9.433392 4.692670 5.968712 21 C 4.701656 8.663398 10.771645 6.005809 6.940896 22 C 6.076251 9.884488 11.550795 6.884615 7.840935 23 C 6.761018 10.150587 11.126547 6.686777 7.892441 24 C 6.290613 9.249626 9.836039 5.538091 7.051613 25 C 4.973233 7.935603 8.919209 4.408358 6.042076 26 C 5.255229 2.376876 3.627136 2.355756 2.965033 27 C 6.424403 3.627379 2.350830 2.644357 3.575598 28 C 7.602719 4.083365 1.345205 4.030838 4.577845 29 C 7.847011 3.620802 2.354839 4.943512 5.055798 30 C 6.924578 2.347288 3.613271 4.794640 4.641387 31 C 5.592440 1.356376 4.072439 3.682757 3.634516 32 H 7.978208 6.896829 6.561852 4.700700 3.121594 33 H 6.750970 3.378111 4.800622 4.214001 2.134271 34 H 4.091715 4.771680 5.745723 0.977925 3.208748 35 H 2.857325 2.262933 6.242501 3.360126 4.108527 36 H 2.452048 7.211249 10.603662 6.009827 6.788990 37 H 4.427853 8.670965 11.301205 6.508893 7.186018 38 H 6.778699 10.745363 12.591172 7.903921 8.681423 39 H 7.116139 9.694226 9.675165 5.732676 7.390382 40 H 4.910542 7.321859 7.926838 3.572489 5.568187 41 H 6.563495 4.515420 2.593698 2.244942 3.689718 42 H 8.885767 4.509282 2.597772 5.988074 6.018612 43 H 7.365318 2.559464 4.513450 5.764762 5.379859 44 H 4.125255 2.312523 6.116986 3.363942 2.073346 45 H 3.475580 3.840817 6.736414 2.723233 2.043783 46 H 4.218084 4.647049 5.539686 2.597988 5.135794 47 H 3.510539 4.382357 6.629265 3.930402 5.937267 48 H 4.640245 3.478172 4.929454 3.333376 5.218064 6 7 8 9 10 6 N 0.000000 7 N 2.263435 0.000000 8 N 4.402419 6.364209 0.000000 9 N 9.044855 11.105361 7.618209 0.000000 10 C 1.321436 1.358124 5.678697 9.791623 0.000000 11 C 2.204000 1.321069 5.604560 11.203049 2.085469 12 C 2.427403 3.594223 3.338826 9.953616 3.463717 13 C 3.272631 4.335771 2.937152 9.936004 4.232464 14 C 4.594753 5.835304 2.468258 10.022177 5.685261 15 C 5.702703 6.825892 3.160446 10.334395 6.701689 16 C 4.693827 6.386585 1.303679 8.880873 5.950588 17 C 5.973200 7.990520 2.304648 7.761038 7.293811 18 C 5.177885 7.296870 1.376073 6.857128 6.478693 19 C 8.114570 10.237486 6.472915 1.163080 8.949689 20 C 5.538554 7.768558 2.454941 5.390354 6.753509 21 C 6.423565 8.683636 3.723909 4.832251 7.602473 22 C 7.134677 9.387043 4.867587 3.509643 8.199474 23 C 7.067009 9.260563 5.076091 2.592487 8.026289 24 C 6.269401 8.404400 4.239478 3.509593 7.221596 25 C 5.454644 7.619206 2.858824 4.832901 6.544716 26 C 3.975936 4.235574 4.396576 11.259946 4.556752 27 C 4.309744 4.252159 5.161418 11.414022 4.608815 28 C 5.378432 4.784598 6.516616 12.724287 5.427740 29 C 6.078936 5.272485 7.188928 13.819517 6.125718 30 C 5.847369 5.254622 6.664475 13.701149 6.085772 31 C 4.865589 4.757373 5.331870 12.486797 5.352555 32 H 2.100105 2.150034 6.299970 9.477335 1.081511 33 H 3.231552 2.149382 6.092484 12.151423 3.145674 34 H 3.212949 4.945965 1.885865 8.087853 4.315799 35 H 5.082259 6.091792 3.317720 10.926103 6.119516 36 H 6.836859 8.884503 3.348316 7.721560 8.147340 37 H 6.786392 9.012974 4.064572 5.638551 7.998126 38 H 7.954940 10.194928 5.828219 3.489510 8.991348 39 H 6.543387 8.548347 4.882212 3.490009 7.364209 40 H 5.075382 7.113846 2.511593 5.649124 6.131709 41 H 4.091066 4.306003 4.907705 10.600646 4.392455 42 H 7.017391 5.980053 8.265497 14.818142 6.935747 43 H 6.651631 5.952243 7.426064 14.617880 6.872414 44 H 3.258960 3.973327 4.054170 10.889239 4.124566 45 H 2.516487 4.198767 2.737361 9.131014 3.754305 46 H 5.585109 6.833315 2.964874 9.590157 6.561796 47 H 6.612941 7.831627 3.476309 10.546779 7.677959 48 H 6.034755 6.808756 4.161466 11.279326 6.883001 11 12 13 14 15 11 C 0.000000 12 C 2.516920 0.000000 13 C 3.316423 1.554182 0.000000 14 C 4.740579 2.545286 1.562661 0.000000 15 C 5.805250 3.913785 2.553065 1.532999 0.000000 16 C 5.409418 2.952870 2.506138 1.501756 2.480569 17 C 7.162432 4.735536 4.784190 3.914554 4.690102 18 C 6.606643 4.329867 4.228816 3.662831 4.347315 19 C 10.246487 8.878108 8.854327 8.892292 9.235589 20 C 7.298766 5.294771 5.227516 4.917407 5.467758 21 C 8.275148 6.319010 6.463921 6.130286 6.766855 22 C 9.141029 7.394153 7.524814 7.324978 7.876188 23 C 9.137221 7.592121 7.557875 7.517117 7.909379 24 C 8.261737 6.765541 6.534930 6.571979 6.838172 25 C 7.299715 5.575819 5.285950 5.211901 5.529833 26 C 3.183963 2.502456 1.520093 2.534462 3.002366 27 C 3.539294 3.556814 2.528646 3.631762 3.689622 28 C 4.172674 4.689691 3.803778 4.784740 4.700601 29 C 4.495740 5.046874 4.346247 5.135963 5.141617 30 C 4.215125 4.365835 3.844130 4.426074 4.669899 31 C 3.566496 3.092094 2.557080 3.118708 3.627586 32 H 3.129753 4.450549 5.157870 6.588960 7.546936 33 H 1.080715 2.850475 3.513265 4.801818 5.813551 34 H 4.325989 2.653522 1.921475 2.482936 3.063556 35 H 4.872338 2.746360 2.169774 1.093340 2.159043 36 H 8.083988 5.690289 5.843462 4.953148 5.695104 37 H 8.520205 6.464579 6.754652 6.298592 7.053808 38 H 9.974534 8.249479 8.485060 8.259126 8.861943 39 H 8.513192 7.234481 6.882495 7.048277 7.173198 40 H 6.762562 5.108923 4.579135 4.584122 4.743029 41 H 3.831686 3.798847 2.721423 3.875150 3.839672 42 H 5.320288 6.091836 5.430514 6.190009 6.113508 43 H 4.886688 5.048778 4.694225 5.099760 5.383429 44 H 2.737153 1.090745 2.193178 2.816727 4.230276 45 H 3.311919 1.091246 2.181862 2.749019 4.184534 46 H 5.970898 4.207760 2.769512 2.165497 1.092311 47 H 6.771026 4.712866 3.507929 2.173437 1.093115 48 H 5.766257 4.234214 2.815365 2.171826 1.093084 16 17 18 19 20 16 C 0.000000 17 C 2.432390 0.000000 18 C 2.227537 1.371465 0.000000 19 C 7.727712 6.611178 5.694061 0.000000 20 C 3.590479 2.535797 1.466892 4.227276 0.000000 21 C 4.716820 3.032933 2.500734 3.717326 1.402827 22 C 5.971906 4.410803 3.771921 2.451387 2.424033 23 C 6.315215 5.206348 4.264663 1.429408 2.797868 24 C 5.532191 4.942332 3.759898 2.452086 2.424304 25 C 4.148452 3.759874 2.481722 3.718424 1.402524 26 C 3.850593 6.218996 5.718169 10.208853 6.708469 27 C 4.869569 7.217503 6.520805 10.430583 7.315042 28 C 6.130106 8.518343 7.880089 11.763746 8.699867 29 C 6.577202 8.977612 8.526629 12.818817 9.499178 30 C 5.864395 8.200967 7.934594 12.647325 9.046540 31 C 4.513259 6.829225 6.574738 11.410322 7.713792 32 H 6.737521 7.896155 6.991552 8.731429 7.052877 33 H 5.678629 7.574383 7.151810 11.164949 7.994439 34 H 2.425326 4.145543 3.121272 7.025697 3.715752 35 H 2.120957 4.271115 4.331698 9.782601 5.693825 36 H 3.492033 1.080972 2.214761 6.611164 2.941394 37 H 4.823761 2.747692 2.727376 4.585028 2.162550 38 H 6.862894 5.079174 4.648889 2.671599 3.409226 39 H 6.175555 5.881943 4.631335 2.673309 3.409435 40 H 3.766085 4.025581 2.680530 4.594849 2.152204 41 H 4.890368 7.114880 6.242632 9.660676 6.848177 42 H 7.645207 10.049145 9.606763 13.834602 10.572070 43 H 6.509114 8.763194 8.638328 13.545756 9.826063 44 H 3.366605 5.090688 4.957853 9.797910 6.064350 45 H 2.554069 3.872212 3.481763 8.040900 4.409926 46 H 2.756054 4.798150 4.173032 8.528508 5.057005 47 H 2.702689 4.528849 4.421631 9.438824 5.599545 48 H 3.434613 5.724938 5.398934 10.197974 6.507113 21 22 23 24 25 21 C 0.000000 22 C 1.385924 0.000000 23 C 2.411344 1.402653 0.000000 24 C 2.792223 2.429875 1.401815 0.000000 25 C 2.417726 2.792283 2.411361 1.386739 0.000000 26 C 7.970604 9.003162 8.954666 7.855005 6.654303 27 C 8.633041 9.528038 9.278380 8.067350 6.997628 28 C 10.019309 10.912592 10.638066 9.406631 8.363700 29 C 10.783080 11.777353 11.629860 10.452655 9.326606 30 C 10.267441 11.364676 11.381018 10.296637 9.078020 31 C 8.911162 10.034773 10.113384 9.079983 7.826712 32 H 7.808861 8.233921 7.953845 7.205039 6.724482 33 H 9.002301 9.954041 10.005091 9.108699 8.064676 34 H 5.037950 5.926912 5.773326 4.665350 3.477125 35 H 6.796542 8.063131 8.384385 7.525478 6.152147 36 H 2.940311 4.261415 5.278228 5.288347 4.288645 37 H 1.085563 2.135968 3.391232 3.877532 3.405493 38 H 2.150169 1.085128 2.158541 3.411491 3.877362 39 H 3.877402 3.411798 2.157978 1.085201 2.150825 40 H 3.399056 3.876950 3.396486 2.145578 1.084704 41 H 8.182583 8.961393 8.579879 7.317569 6.351326 42 H 11.861816 12.843739 12.666982 11.470119 10.367474 43 H 11.001156 12.151189 12.250623 11.211661 9.959636 44 H 7.009904 8.163653 8.483298 7.723693 6.496167 45 H 5.329317 6.426910 6.735256 6.036228 4.855114 46 H 6.420834 7.401002 7.265141 6.099121 4.870934 47 H 6.812789 7.963128 8.097274 7.115701 5.803271 48 H 7.821315 8.915074 8.896256 7.772636 6.495388 26 27 28 29 30 26 C 0.000000 27 C 1.394646 0.000000 28 C 2.409109 1.387554 0.000000 29 C 2.826756 2.431314 1.387849 0.000000 30 C 2.444762 2.789242 2.385811 1.391912 0.000000 31 C 1.396600 2.382922 2.727264 2.397560 1.386410 32 H 5.526674 5.436498 6.222803 7.012777 7.083323 33 H 3.009980 3.465408 3.833344 3.834510 3.416463 34 H 3.193219 3.611557 4.998383 5.878572 5.632853 35 H 2.760084 4.046624 5.008001 5.060684 4.100428 36 H 7.273620 8.293277 9.589744 10.019472 9.198543 37 H 8.273210 9.077506 10.450460 11.099817 10.459231 38 H 9.978712 10.546996 11.932362 12.768152 12.311084 39 H 8.081906 8.108111 9.392036 10.530866 10.517538 40 H 5.844751 6.075458 7.419785 8.429810 8.270331 41 H 2.146827 1.082961 2.149685 3.407549 3.872112 42 H 3.911174 3.407891 2.149541 1.084631 2.165708 43 H 3.412897 3.873665 3.384111 2.165816 1.084951 44 H 2.733375 3.969090 4.898029 4.949778 4.022095 45 H 3.452903 4.465941 5.684255 6.106905 5.410950 46 H 3.329255 3.685522 4.787808 5.493531 5.259995 47 H 4.010782 4.750731 5.683048 6.006922 5.438493 48 H 2.666193 3.209004 3.970188 4.287970 3.890971 31 32 33 34 35 31 C 0.000000 32 H 6.390229 0.000000 33 H 2.970831 4.161369 0.000000 34 H 4.429433 4.943535 4.899205 0.000000 35 H 2.820301 7.098849 4.727895 3.487022 0.000000 36 H 7.828506 8.700092 8.503356 5.184909 5.218232 37 H 9.079484 8.272947 9.183610 5.566997 6.812442 38 H 10.966613 8.982177 10.793323 6.949270 8.935829 39 H 9.379274 7.256104 9.382868 4.963732 8.062719 40 H 7.077010 6.380561 7.483657 2.707668 5.605347 41 H 3.371124 5.071729 4.040300 3.173814 4.530223 42 H 3.392121 7.774016 4.597156 6.933720 6.070267 43 H 2.137492 7.889900 3.955064 6.553757 4.571129 44 H 2.790722 5.161542 2.699618 3.637292 2.572005 45 H 4.093639 4.603415 3.799810 2.546807 3.050340 46 H 4.260965 7.296604 6.137331 2.629369 3.063703 47 H 4.436928 8.521111 6.745495 3.878276 2.520335 48 H 3.083237 7.769388 5.613404 3.729246 2.482663 36 37 38 39 40 36 H 0.000000 37 H 2.326366 0.000000 38 H 4.728164 2.464016 0.000000 39 H 6.302108 4.962671 4.305474 0.000000 40 H 4.754908 4.300853 4.962047 2.478955 0.000000 41 H 8.190226 8.738531 10.001460 7.256305 5.386897 42 H 11.087559 12.184344 13.838930 11.506329 9.451174 43 H 9.712183 11.109455 13.066669 11.484590 9.192431 44 H 5.978458 7.013071 8.965201 8.249115 6.071244 45 H 4.772711 5.423007 7.239741 6.620965 4.566862 46 H 5.813600 6.865365 8.432126 6.319899 3.977323 47 H 5.427634 7.011861 8.903174 7.522685 5.122998 48 H 6.729304 8.112748 9.911906 8.028236 5.642606 41 42 43 44 45 41 H 0.000000 42 H 4.293134 0.000000 43 H 4.956599 2.524408 0.000000 44 H 4.456717 5.946003 4.501689 0.000000 45 H 4.540632 7.162372 6.063690 1.774090 0.000000 46 H 3.523991 6.458046 6.095294 4.759742 4.396137 47 H 4.918554 6.930971 6.019821 4.919287 4.841103 48 H 3.564255 5.193445 4.591543 4.423211 4.742784 46 47 48 46 H 0.000000 47 H 1.776464 0.000000 48 H 1.773645 1.773731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330051 0.0738630 0.0661427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.2058928462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1514959219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.009035 0.001884 -0.001712 Rot= 1.000000 -0.000043 -0.000083 0.000218 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2249 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2197 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898548 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000086550 0.000119541 0.000088761 2 9 -0.000001256 0.000028091 0.000015365 3 9 -0.000028019 0.000015325 0.000026552 4 8 0.000018849 -0.000011662 0.000049770 5 7 -0.000009821 -0.000095618 0.000010281 6 7 -0.000002283 0.000077209 -0.000118007 7 7 -0.000036081 -0.000034978 0.000061701 8 7 0.000135179 -0.000015662 0.000002645 9 7 -0.000007495 0.000019727 0.000103838 10 6 0.000179072 0.000013677 0.000075626 11 6 -0.000037423 0.000088012 -0.000042145 12 6 -0.000044548 0.000143253 0.000037878 13 6 0.000096243 -0.000078715 0.000080711 14 6 -0.000115318 -0.000049048 -0.000018029 15 6 0.000007485 -0.000002942 -0.000042337 16 6 -0.000137351 -0.000088042 -0.000011476 17 6 -0.000050775 -0.000118398 0.000020952 18 6 -0.000051393 0.000118695 -0.000033086 19 6 0.000008033 -0.000031009 -0.000234505 20 6 -0.000052711 0.000029934 0.000005490 21 6 -0.000025790 0.000002075 0.000126229 22 6 -0.000113299 0.000056297 0.000035315 23 6 0.000008398 0.000012517 0.000088105 24 6 0.000040972 -0.000005940 -0.000086411 25 6 0.000121943 -0.000057252 -0.000031727 26 6 0.000001225 0.000036058 -0.000006241 27 6 -0.000007354 0.000005316 -0.000000159 28 6 0.000096654 -0.000039006 -0.000076323 29 6 -0.000063159 0.000042587 0.000046366 30 6 -0.000003342 0.000015034 -0.000017647 31 6 0.000013697 -0.000075740 -0.000062844 32 1 0.000007690 0.000001504 0.000014561 33 1 -0.000005492 -0.000024194 0.000017790 34 1 -0.000018715 0.000015651 -0.000076010 35 1 0.000008086 -0.000085399 0.000011974 36 1 -0.000020949 -0.000022359 0.000004161 37 1 0.000009594 -0.000014799 0.000012470 38 1 -0.000034621 0.000011736 0.000009130 39 1 0.000014799 -0.000002743 -0.000030092 40 1 0.000020647 -0.000004315 -0.000001722 41 1 -0.000001424 -0.000002394 0.000005454 42 1 0.000005154 0.000001609 -0.000010339 43 1 0.000003346 -0.000001244 -0.000000837 44 1 -0.000006729 -0.000050552 0.000016136 45 1 -0.000044531 0.000023252 -0.000037675 46 1 0.000002094 -0.000001974 0.000001948 47 1 0.000031379 0.000036163 -0.000002424 48 1 0.000002791 0.000000722 -0.000029172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234505 RMS 0.000057195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196491 RMS 0.000038726 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= -9.85D-06 DEPred=-1.06D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 2.1213D-01 9.2244D-02 Trust test= 9.31D-01 RLast= 3.07D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00327 0.00486 0.00788 0.00892 Eigenvalues --- 0.01144 0.01204 0.01306 0.01528 0.01658 Eigenvalues --- 0.01696 0.01795 0.01802 0.01964 0.02042 Eigenvalues --- 0.02067 0.02118 0.02127 0.02134 0.02168 Eigenvalues --- 0.02170 0.02179 0.02195 0.02201 0.02204 Eigenvalues --- 0.02215 0.02217 0.02228 0.02234 0.02243 Eigenvalues --- 0.02247 0.02281 0.02369 0.02428 0.02484 Eigenvalues --- 0.02537 0.02754 0.03304 0.04529 0.04774 Eigenvalues --- 0.05064 0.05456 0.05545 0.05604 0.05645 Eigenvalues --- 0.05929 0.06811 0.08216 0.09405 0.12569 Eigenvalues --- 0.15673 0.15945 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16070 0.16284 0.17465 Eigenvalues --- 0.18771 0.19388 0.21079 0.21779 0.22015 Eigenvalues --- 0.22411 0.22864 0.23244 0.23521 0.23700 Eigenvalues --- 0.23956 0.24226 0.24572 0.24908 0.24987 Eigenvalues --- 0.24995 0.24999 0.25032 0.25271 0.25791 Eigenvalues --- 0.26655 0.28077 0.29149 0.29977 0.30336 Eigenvalues --- 0.30573 0.32463 0.33386 0.34441 0.34450 Eigenvalues --- 0.34560 0.34594 0.34754 0.34969 0.35283 Eigenvalues --- 0.35359 0.35373 0.35392 0.35424 0.35441 Eigenvalues --- 0.35641 0.35884 0.35902 0.36022 0.36154 Eigenvalues --- 0.39539 0.41072 0.41416 0.41709 0.42321 Eigenvalues --- 0.43025 0.43435 0.44587 0.45350 0.46380 Eigenvalues --- 0.46554 0.46692 0.46859 0.46923 0.47476 Eigenvalues --- 0.47763 0.47859 0.48439 0.49725 0.52308 Eigenvalues --- 0.52726 0.53602 0.54240 0.56078 0.59472 Eigenvalues --- 0.64008 0.64414 1.26033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.37360599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22906 0.00412 0.04610 -0.11293 -0.07006 RFO-DIIS coefs: -0.04600 -0.05029 Iteration 1 RMS(Cart)= 0.00323596 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28123 0.00002 -0.00045 0.00024 -0.00021 3.28102 R2 3.24180 -0.00003 0.00016 -0.00012 0.00004 3.24184 R3 2.56318 0.00002 0.00013 0.00001 0.00014 2.56332 R4 2.54207 -0.00004 -0.00003 -0.00011 -0.00014 2.54193 R5 2.65319 -0.00001 -0.00008 -0.00011 -0.00019 2.65299 R6 1.84801 -0.00007 0.00014 -0.00022 -0.00007 1.84794 R7 2.54940 0.00004 -0.00031 0.00031 -0.00000 2.54940 R8 2.54243 0.00003 0.00014 -0.00009 0.00005 2.54248 R9 2.72383 0.00010 -0.00032 0.00024 -0.00008 2.72375 R10 2.49715 0.00002 0.00003 0.00005 0.00008 2.49723 R11 2.56648 0.00000 -0.00010 0.00002 -0.00008 2.56640 R12 2.49646 0.00007 -0.00033 0.00037 0.00003 2.49649 R13 2.46360 0.00005 0.00004 0.00006 0.00010 2.46369 R14 2.60040 0.00002 -0.00013 0.00011 -0.00002 2.60038 R15 2.19790 0.00005 -0.00009 0.00005 -0.00004 2.19787 R16 2.04376 0.00001 -0.00008 0.00012 0.00004 2.04380 R17 2.04225 -0.00002 0.00006 -0.00005 0.00001 2.04227 R18 2.93698 0.00012 -0.00050 0.00054 0.00005 2.93702 R19 2.06121 -0.00003 0.00020 -0.00015 0.00005 2.06126 R20 2.06216 -0.00004 0.00018 -0.00015 0.00003 2.06219 R21 2.95300 0.00014 -0.00050 0.00070 0.00020 2.95320 R22 2.87256 0.00009 -0.00018 0.00037 0.00020 2.87276 R23 2.89695 0.00001 0.00004 -0.00001 0.00003 2.89698 R24 2.83791 0.00007 -0.00038 0.00048 0.00010 2.83800 R25 2.06611 -0.00006 0.00011 -0.00016 -0.00005 2.06606 R26 2.06417 0.00000 -0.00001 -0.00000 -0.00001 2.06416 R27 2.06569 -0.00004 0.00012 -0.00017 -0.00005 2.06564 R28 2.06563 0.00003 -0.00007 0.00011 0.00005 2.06567 R29 2.59169 0.00000 0.00004 -0.00004 0.00000 2.59169 R30 2.04274 0.00002 -0.00005 0.00007 0.00002 2.04277 R31 2.77202 -0.00001 -0.00001 -0.00005 -0.00006 2.77196 R32 2.70119 -0.00007 0.00024 -0.00025 -0.00000 2.70119 R33 2.65096 0.00009 -0.00025 0.00028 0.00003 2.65099 R34 2.65039 0.00013 -0.00035 0.00040 0.00005 2.65044 R35 2.61902 -0.00007 0.00010 -0.00021 -0.00011 2.61891 R36 2.05142 -0.00001 0.00005 -0.00003 0.00002 2.05143 R37 2.65063 0.00014 -0.00029 0.00040 0.00011 2.65074 R38 2.05059 0.00001 -0.00001 0.00005 0.00004 2.05063 R39 2.64905 0.00007 -0.00019 0.00021 0.00002 2.64906 R40 2.62056 -0.00008 0.00014 -0.00023 -0.00009 2.62047 R41 2.05073 0.00002 -0.00005 0.00009 0.00005 2.05078 R42 2.04979 0.00000 0.00001 0.00001 0.00002 2.04981 R43 2.63550 0.00003 -0.00016 0.00014 -0.00002 2.63548 R44 2.63919 0.00001 0.00007 -0.00004 0.00002 2.63922 R45 2.62210 0.00005 -0.00006 0.00015 0.00009 2.62218 R46 2.04650 0.00000 -0.00001 -0.00001 -0.00002 2.04648 R47 2.62265 0.00005 -0.00015 0.00016 0.00000 2.62266 R48 2.63033 -0.00003 0.00011 -0.00009 0.00001 2.63034 R49 2.04966 0.00001 -0.00005 0.00005 -0.00000 2.04965 R50 2.61994 -0.00000 -0.00007 0.00001 -0.00006 2.61987 R51 2.05026 -0.00000 0.00002 -0.00001 0.00001 2.05027 A1 1.56387 0.00005 -0.00016 0.00033 0.00017 1.56403 A2 1.85292 -0.00004 0.00079 -0.00085 -0.00006 1.85287 A3 1.91574 -0.00008 0.00044 -0.00072 -0.00028 1.91545 A4 2.10933 0.00004 0.00023 0.00041 0.00064 2.10997 A5 2.25359 0.00004 -0.00052 0.00033 -0.00020 2.25340 A6 1.78529 0.00013 -0.00084 0.00135 0.00052 1.78580 A7 1.78405 0.00008 -0.00057 0.00098 0.00041 1.78446 A8 1.96221 -0.00005 0.00008 -0.00012 -0.00004 1.96216 A9 2.01190 -0.00012 0.00089 -0.00146 -0.00057 2.01133 A10 2.12104 0.00006 -0.00048 0.00074 0.00026 2.12130 A11 2.15022 0.00007 -0.00041 0.00072 0.00031 2.15052 A12 1.92773 -0.00001 0.00008 -0.00015 -0.00007 1.92767 A13 2.14400 -0.00002 0.00030 -0.00031 -0.00001 2.14399 A14 2.21143 0.00003 -0.00037 0.00045 0.00008 2.21151 A15 1.94235 0.00004 0.00035 -0.00016 0.00019 1.94254 A16 1.90501 0.00002 -0.00055 0.00049 -0.00006 1.90495 A17 1.86381 -0.00000 0.00003 0.00026 0.00029 1.86410 A18 1.93410 -0.00001 -0.00012 -0.00013 -0.00025 1.93385 A19 1.91801 -0.00003 -0.00018 0.00006 -0.00011 1.91790 A20 1.89878 -0.00001 0.00048 -0.00053 -0.00005 1.89873 A21 1.91752 0.00000 -0.00019 0.00040 0.00021 1.91773 A22 1.93032 -0.00001 0.00003 -0.00006 -0.00002 1.93030 A23 1.87233 0.00001 -0.00004 0.00001 -0.00004 1.87229 A24 1.91107 0.00002 -0.00007 0.00019 0.00012 1.91119 A25 1.90192 -0.00000 0.00025 -0.00034 -0.00009 1.90182 A26 1.93020 -0.00002 0.00003 -0.00021 -0.00018 1.93001 A27 1.93936 -0.00006 0.00025 -0.00044 -0.00019 1.93917 A28 1.91494 -0.00002 -0.00037 0.00047 0.00009 1.91504 A29 1.88948 0.00005 -0.00010 0.00014 0.00005 1.88953 A30 1.91365 0.00009 -0.00060 0.00069 0.00008 1.91373 A31 1.91019 -0.00002 0.00040 -0.00050 -0.00010 1.91009 A32 1.89555 -0.00003 0.00045 -0.00037 0.00007 1.89562 A33 1.92009 0.00000 -0.00017 -0.00002 -0.00019 1.91990 A34 1.93022 -0.00003 0.00025 -0.00022 0.00003 1.93025 A35 1.92802 0.00001 0.00003 0.00009 0.00013 1.92815 A36 1.89812 0.00001 -0.00008 0.00010 0.00002 1.89814 A37 1.89374 -0.00000 -0.00014 0.00007 -0.00007 1.89367 A38 1.89285 0.00000 0.00011 -0.00002 0.00008 1.89293 A39 1.98166 -0.00002 0.00019 -0.00025 -0.00006 1.98160 A40 2.15328 0.00005 0.00065 -0.00005 0.00059 2.15388 A41 2.14823 -0.00004 -0.00082 0.00030 -0.00052 2.14771 A42 1.92678 -0.00006 0.00019 -0.00041 -0.00022 1.92655 A43 2.10901 0.00002 -0.00017 0.00023 0.00006 2.10908 A44 2.24705 0.00004 -0.00002 0.00021 0.00020 2.24725 A45 1.99017 0.00008 -0.00028 0.00043 0.00015 1.99031 A46 2.08380 -0.00006 0.00013 -0.00028 -0.00015 2.08365 A47 2.20916 -0.00002 0.00016 -0.00016 -0.00001 2.20915 A48 2.11590 -0.00000 0.00009 -0.00006 0.00004 2.11594 A49 2.08956 -0.00005 0.00011 -0.00022 -0.00012 2.08944 A50 2.07772 0.00005 -0.00020 0.00028 0.00008 2.07780 A51 2.10722 -0.00004 0.00013 -0.00020 -0.00006 2.10715 A52 2.09720 0.00004 -0.00022 0.00026 0.00005 2.09725 A53 2.07859 -0.00000 0.00008 -0.00006 0.00001 2.07860 A54 2.08917 -0.00003 0.00017 -0.00015 0.00002 2.08919 A55 2.10249 -0.00002 0.00018 -0.00020 -0.00002 2.10246 A56 2.09148 0.00005 -0.00035 0.00036 0.00001 2.09148 A57 2.09258 0.00001 0.00017 -0.00005 0.00012 2.09269 A58 2.09459 -0.00008 0.00023 -0.00034 -0.00011 2.09448 A59 2.09601 0.00007 -0.00040 0.00040 -0.00001 2.09601 A60 2.08923 -0.00005 0.00029 -0.00028 0.00001 2.08924 A61 2.09169 0.00005 -0.00036 0.00034 -0.00001 2.09168 A62 2.10226 0.00000 0.00007 -0.00007 -0.00000 2.10226 A63 2.10697 -0.00001 -0.00000 -0.00005 -0.00005 2.10692 A64 2.08192 0.00002 -0.00017 0.00020 0.00004 2.08195 A65 2.09427 -0.00002 0.00017 -0.00016 0.00001 2.09428 A66 2.09940 0.00003 -0.00033 0.00037 0.00004 2.09944 A67 2.13695 -0.00001 0.00018 -0.00019 -0.00001 2.13694 A68 2.04615 -0.00003 0.00013 -0.00015 -0.00003 2.04612 A69 2.09389 0.00001 -0.00009 0.00010 0.00001 2.09391 A70 2.08702 -0.00001 -0.00002 -0.00010 -0.00012 2.08690 A71 2.10224 0.00000 0.00011 -0.00000 0.00011 2.10235 A72 2.07134 0.00001 -0.00002 0.00007 0.00005 2.07140 A73 2.07674 0.00002 -0.00010 0.00009 -0.00001 2.07673 A74 2.13510 -0.00003 0.00012 -0.00016 -0.00004 2.13506 A75 2.06381 0.00002 -0.00008 0.00011 0.00003 2.06384 A76 2.09926 -0.00001 0.00002 -0.00009 -0.00008 2.09918 A77 2.12011 -0.00001 0.00007 -0.00001 0.00005 2.12016 A78 2.08217 -0.00001 0.00005 -0.00007 -0.00002 2.08215 A79 2.11984 0.00000 0.00005 0.00002 0.00007 2.11991 A80 2.08118 0.00001 -0.00010 0.00005 -0.00005 2.08113 A81 2.08375 -0.00001 0.00016 -0.00017 -0.00001 2.08374 A82 2.05413 -0.00002 -0.00004 -0.00001 -0.00004 2.05409 A83 2.14525 0.00003 -0.00013 0.00018 0.00005 2.14530 A84 3.14310 -0.00020 0.00095 -0.00826 -0.00731 3.13580 A85 3.14343 -0.00004 -0.00025 -0.00129 -0.00153 3.14190 D1 0.00195 -0.00007 -0.00057 -0.00188 -0.00245 -0.00050 D2 3.14000 -0.00003 -0.00033 0.00030 -0.00003 3.13997 D3 0.00615 0.00008 0.00039 0.00210 0.00249 0.00864 D4 -3.10968 0.00003 0.00024 0.00084 0.00109 -3.10859 D5 1.26105 0.00003 0.00203 -0.00023 0.00180 1.26285 D6 -0.85064 0.00000 0.00223 -0.00070 0.00153 -0.84912 D7 -2.95707 0.00003 0.00220 -0.00041 0.00179 -2.95529 D8 0.00944 0.00000 -0.00000 -0.00026 -0.00027 0.00917 D9 3.05791 0.00002 0.00136 -0.00002 0.00134 3.05925 D10 -0.01133 -0.00000 0.00005 0.00015 0.00020 -0.01114 D11 3.13741 0.00000 -0.00060 0.00023 -0.00038 3.13703 D12 -3.04985 -0.00002 -0.00153 -0.00012 -0.00164 -3.05150 D13 0.09889 -0.00002 -0.00218 -0.00004 -0.00222 0.09667 D14 -1.56926 0.00003 0.00143 0.00034 0.00177 -1.56749 D15 2.57385 0.00001 0.00172 0.00027 0.00199 2.57584 D16 0.52400 0.00002 0.00143 0.00049 0.00192 0.52592 D17 1.45930 0.00004 0.00316 0.00057 0.00373 1.46303 D18 -0.68078 0.00002 0.00346 0.00050 0.00396 -0.67682 D19 -2.73063 0.00003 0.00316 0.00073 0.00389 -2.72674 D20 -0.00486 0.00000 -0.00005 0.00032 0.00027 -0.00459 D21 3.12910 -0.00000 0.00017 -0.00017 -0.00001 3.12909 D22 -0.00161 -0.00001 0.00008 -0.00024 -0.00016 -0.00177 D23 -3.13542 0.00000 -0.00014 0.00026 0.00012 -3.13530 D24 0.00765 0.00001 -0.00008 0.00006 -0.00002 0.00763 D25 -3.14144 -0.00000 0.00061 -0.00003 0.00058 -3.14086 D26 -0.00957 0.00005 0.00059 0.00110 0.00169 -0.00788 D27 3.13556 0.00000 0.00034 -0.00107 -0.00072 3.13484 D28 0.01463 0.00002 -0.00029 0.00059 0.00030 0.01494 D29 -3.13805 -0.00001 -0.00043 -0.00019 -0.00063 -3.13868 D30 0.92959 -0.00001 -0.00046 0.00064 0.00018 0.92977 D31 3.05282 -0.00001 -0.00059 0.00096 0.00037 3.05319 D32 -1.11710 -0.00002 -0.00044 0.00060 0.00016 -1.11694 D33 3.05282 0.00002 -0.00101 0.00107 0.00007 3.05289 D34 -1.10713 0.00003 -0.00114 0.00139 0.00025 -1.10687 D35 1.00613 0.00002 -0.00099 0.00103 0.00004 1.00618 D36 -1.13126 -0.00002 -0.00060 0.00037 -0.00023 -1.13148 D37 0.99198 -0.00002 -0.00073 0.00068 -0.00004 0.99194 D38 3.10524 -0.00003 -0.00058 0.00033 -0.00025 3.10499 D39 -1.03614 -0.00002 0.00103 -0.00033 0.00070 -1.03544 D40 1.08297 0.00003 0.00018 0.00056 0.00074 1.08371 D41 -3.13426 0.00001 0.00045 0.00046 0.00091 -3.13336 D42 3.13153 -0.00003 0.00130 -0.00093 0.00037 3.13190 D43 -1.03255 0.00002 0.00044 -0.00004 0.00041 -1.03214 D44 1.03340 0.00000 0.00071 -0.00014 0.00058 1.03398 D45 1.03547 -0.00003 0.00102 -0.00050 0.00052 1.03600 D46 -3.12861 0.00002 0.00017 0.00039 0.00056 -3.12804 D47 -1.06265 0.00000 0.00044 0.00029 0.00073 -1.06192 D48 -0.03712 -0.00000 0.00186 -0.00029 0.00157 -0.03555 D49 -3.13766 -0.00001 0.00269 -0.00122 0.00147 -3.13619 D50 2.03803 0.00000 0.00175 0.00000 0.00175 2.03978 D51 -1.06251 -0.00001 0.00257 -0.00093 0.00165 -1.06086 D52 -2.14363 0.00002 0.00183 -0.00011 0.00172 -2.14190 D53 1.03902 0.00001 0.00266 -0.00104 0.00162 1.04064 D54 1.00340 -0.00000 -0.00144 0.00119 -0.00026 1.00314 D55 3.10055 -0.00000 -0.00149 0.00116 -0.00033 3.10022 D56 -1.08691 -0.00001 -0.00118 0.00105 -0.00013 -1.08704 D57 -1.11646 0.00001 -0.00073 0.00043 -0.00030 -1.11677 D58 0.98069 0.00001 -0.00078 0.00040 -0.00038 0.98031 D59 3.07641 0.00000 -0.00046 0.00029 -0.00017 3.07624 D60 3.08921 0.00001 -0.00115 0.00076 -0.00038 3.08883 D61 -1.09682 0.00001 -0.00120 0.00074 -0.00046 -1.09728 D62 0.99890 0.00000 -0.00088 0.00063 -0.00026 0.99865 D63 2.34649 -0.00002 -0.00241 -0.00286 -0.00528 2.34121 D64 -0.79899 0.00003 -0.00215 -0.00048 -0.00263 -0.80161 D65 -1.80221 -0.00005 -0.00274 -0.00266 -0.00540 -1.80762 D66 1.33550 -0.00000 -0.00247 -0.00028 -0.00276 1.33274 D67 0.28430 -0.00004 -0.00235 -0.00308 -0.00543 0.27887 D68 -2.86118 0.00000 -0.00208 -0.00070 -0.00278 -2.86396 D69 -0.01286 -0.00007 -0.00015 -0.00198 -0.00213 -0.01499 D70 3.14077 -0.00005 0.00001 -0.00113 -0.00112 3.13965 D71 3.10037 -0.00002 0.00001 -0.00060 -0.00059 3.09978 D72 -0.02919 0.00001 0.00017 0.00025 0.00042 -0.02877 D73 2.85180 0.00002 0.00053 0.00073 0.00126 2.85306 D74 -0.28801 0.00002 0.00044 0.00072 0.00116 -0.28685 D75 -0.30241 -0.00000 0.00036 -0.00015 0.00021 -0.30220 D76 2.84096 -0.00000 0.00027 -0.00017 0.00010 2.84107 D77 3.13192 -0.00000 -0.00006 -0.00014 -0.00020 3.13172 D78 -0.03044 0.00000 -0.00027 0.00008 -0.00018 -0.03062 D79 -0.01145 -0.00000 0.00003 -0.00013 -0.00009 -0.01154 D80 3.10938 0.00000 -0.00018 0.00010 -0.00008 3.10930 D81 -3.13529 0.00000 0.00010 0.00009 0.00019 -3.13510 D82 -0.00183 0.00000 0.00022 0.00003 0.00024 -0.00159 D83 0.00805 0.00000 0.00001 0.00007 0.00008 0.00813 D84 3.14150 0.00000 0.00013 0.00001 0.00014 -3.14154 D85 0.00686 0.00000 -0.00007 0.00007 -0.00000 0.00686 D86 3.13806 0.00000 -0.00013 0.00022 0.00009 3.13815 D87 -3.11418 -0.00000 0.00014 -0.00016 -0.00002 -3.11420 D88 0.01702 -0.00000 0.00008 -0.00000 0.00007 0.01709 D89 3.13909 0.00000 -0.00001 0.00023 0.00023 3.13931 D90 0.00121 0.00000 0.00007 0.00004 0.00011 0.00132 D91 0.00782 0.00000 0.00006 0.00008 0.00014 0.00796 D92 -3.13005 -0.00000 0.00013 -0.00011 0.00002 -3.13004 D93 3.14076 -0.00001 0.00005 -0.00029 -0.00024 3.14052 D94 0.00249 -0.00000 -0.00009 -0.00011 -0.00020 0.00228 D95 -0.00455 -0.00000 -0.00003 -0.00009 -0.00012 -0.00467 D96 3.14036 0.00000 -0.00016 0.00008 -0.00008 3.14028 D97 -0.00014 0.00000 -0.00001 0.00003 0.00002 -0.00012 D98 -3.13354 -0.00000 -0.00013 0.00009 -0.00004 -3.13357 D99 3.13811 -0.00000 0.00012 -0.00014 -0.00002 3.13809 D100 0.00472 -0.00000 0.00001 -0.00008 -0.00007 0.00464 D101 -3.10219 -0.00000 0.00008 -0.00037 -0.00029 -3.10248 D102 0.03136 -0.00000 0.00005 -0.00035 -0.00030 0.03106 D103 0.00044 0.00001 -0.00071 0.00051 -0.00019 0.00024 D104 3.13399 0.00001 -0.00073 0.00053 -0.00020 3.13378 D105 -0.03017 0.00002 0.00016 0.00076 0.00092 -0.02925 D106 3.10071 -0.00000 0.00005 0.00012 0.00018 3.10089 D107 -3.13189 0.00001 0.00097 -0.00015 0.00082 -3.13107 D108 -0.00101 -0.00001 0.00087 -0.00079 0.00008 -0.00094 D109 3.13995 -0.00000 0.00030 -0.00027 0.00003 3.13998 D110 0.00055 0.00000 0.00011 0.00010 0.00021 0.00076 D111 0.00647 -0.00000 0.00033 -0.00029 0.00004 0.00651 D112 -3.13293 0.00000 0.00014 0.00008 0.00022 -3.13271 D113 -3.14037 -0.00000 0.00018 -0.00010 0.00008 -3.14029 D114 0.00015 0.00000 -0.00014 0.00021 0.00007 0.00022 D115 -0.00098 -0.00001 0.00037 -0.00047 -0.00010 -0.00108 D116 3.13954 -0.00000 0.00005 -0.00016 -0.00012 3.13943 D117 0.00041 0.00000 -0.00023 0.00021 -0.00002 0.00039 D118 3.14128 -0.00000 -0.00035 0.00023 -0.00013 3.14116 D119 -3.14010 -0.00000 0.00010 -0.00011 -0.00000 -3.14011 D120 0.00077 -0.00000 -0.00003 -0.00009 -0.00011 0.00066 D121 3.13165 -0.00002 -0.00050 -0.00020 -0.00070 3.13094 D122 0.00059 0.00001 -0.00040 0.00043 0.00003 0.00062 D123 -0.00925 -0.00001 -0.00038 -0.00022 -0.00060 -0.00984 D124 -3.14030 0.00001 -0.00028 0.00041 0.00013 -3.14016 Item Value Threshold Converged? Maximum Force 0.000196 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.013043 0.000006 NO RMS Displacement 0.003236 0.000004 NO Predicted change in Energy=-2.157001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997052 7.975001 6.698636 2 9 0 -2.023655 10.797773 2.827083 3 9 0 2.448628 9.489873 0.041889 4 8 0 1.048604 8.395114 4.493364 5 7 0 1.086645 11.148688 5.102388 6 7 0 2.096622 10.862552 5.949798 7 7 0 2.726178 12.457533 4.472985 8 7 0 -0.527760 7.363017 6.474561 9 7 0 3.813473 4.280629 11.924611 10 6 0 3.052619 11.674309 5.533351 11 6 0 1.480729 12.091712 4.227422 12 6 0 -0.145394 10.401615 5.140392 13 6 0 -0.086287 9.167008 4.198155 14 6 0 -1.387631 8.318487 4.367734 15 6 0 -1.373955 7.095958 3.442868 16 6 0 -1.518084 7.870373 5.795179 17 6 0 -2.202557 7.290381 8.056221 18 6 0 -0.887443 7.035913 7.761876 19 6 0 3.018893 4.749394 11.216363 20 6 0 0.113561 6.455528 8.663440 21 6 0 -0.089105 6.423200 10.051189 22 6 0 0.858448 5.861806 10.892384 23 6 0 2.037427 5.326948 10.352441 24 6 0 2.255702 5.362193 8.968164 25 6 0 1.298825 5.922813 8.135695 26 6 0 0.055296 9.647259 2.762776 27 6 0 1.194801 9.329833 2.024003 28 6 0 1.338332 9.810477 0.730243 29 6 0 0.379377 10.610679 0.125087 30 6 0 -0.762746 10.934258 0.851921 31 6 0 -0.903898 10.452017 2.144036 32 1 0 4.018805 11.706255 6.018302 33 1 0 0.836028 12.475709 3.449691 34 1 0 0.864106 7.955284 5.347044 35 1 0 -2.244092 8.951742 4.121156 36 1 0 -2.741004 7.094594 8.972884 37 1 0 -0.986147 6.857305 10.481697 38 1 0 0.698646 5.841987 11.965519 39 1 0 3.169821 4.948326 8.554864 40 1 0 1.459545 5.945837 7.063200 41 1 0 1.966270 8.714142 2.469588 42 1 0 0.526786 10.969774 -0.887703 43 1 0 -1.545113 11.556374 0.430013 44 1 0 -0.971159 11.059266 4.865829 45 1 0 -0.284487 10.074784 6.172231 46 1 0 -0.491982 6.484168 3.645286 47 1 0 -2.267811 6.486260 3.598230 48 1 0 -1.346157 7.408863 2.395871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889220 0.000000 3 F 8.732843 5.428556 0.000000 4 O 4.626776 4.241232 4.793140 0.000000 5 N 5.412659 3.869641 5.496846 2.820377 0.000000 6 N 5.902899 5.170322 6.075487 3.050867 1.349085 7 N 7.602761 5.293837 5.340286 4.395215 2.190272 8 N 2.553848 5.228705 7.400113 2.734098 4.338256 9 N 9.345718 12.621817 13.046000 8.932912 10.057264 10 C 7.186187 5.819001 5.940768 3.981302 2.080159 11 C 6.565419 3.989478 5.022458 3.731259 1.345422 12 C 4.055679 3.006029 5.792664 2.422875 1.441347 13 C 4.018188 2.879693 4.878995 1.403904 2.473957 14 C 2.853300 2.987473 5.899319 2.440676 3.830378 15 C 3.742617 3.808509 5.648861 2.942812 5.023264 16 C 1.736240 4.199390 7.173418 2.925400 4.244045 17 C 1.715507 6.299024 9.523697 4.948175 5.867752 18 C 2.542207 6.308309 8.760679 4.034709 5.280608 19 C 8.185719 11.506095 12.151799 7.897597 9.058987 20 C 3.980599 7.581943 9.433501 4.693169 5.971075 21 C 4.701473 8.664127 10.771753 6.006018 6.942857 22 C 6.076018 9.885311 11.550965 6.884858 7.843931 23 C 6.760803 10.151519 11.126838 6.687316 7.896816 24 C 6.290385 9.250477 9.836328 5.538911 7.056518 25 C 4.973044 7.936339 8.919398 4.409247 6.046135 26 C 5.253976 2.376943 3.627124 2.355730 2.965089 27 C 6.423347 3.627430 2.350845 2.644393 3.577203 28 C 7.601726 4.083436 1.345130 4.030915 4.579280 29 C 7.845930 3.620822 2.354767 4.943525 5.056006 30 C 6.923395 2.347293 3.613214 4.794617 4.640334 31 C 5.591178 1.356450 4.072367 3.682724 3.633105 32 H 7.975422 6.893515 6.564703 4.702253 3.122073 33 H 6.745703 3.373559 4.809242 4.217309 2.134291 34 H 4.090933 4.771700 5.745463 0.977885 3.210485 35 H 2.857337 2.265182 6.241124 3.360092 4.108916 36 H 2.452118 7.211033 10.603410 6.009874 6.787291 37 H 4.427701 8.671611 11.301224 6.508855 7.186752 38 H 6.778495 10.746244 12.591364 7.904051 8.684135 39 H 7.115944 9.695138 9.675563 5.733733 7.396195 40 H 4.910364 7.322477 7.926998 3.573778 5.572567 41 H 6.562449 4.515399 2.593868 2.244896 3.692207 42 H 8.884742 4.509320 2.597638 5.988076 6.018857 43 H 7.364101 2.559379 4.513428 5.764699 5.378052 44 H 4.120208 2.309246 6.117870 3.363909 2.073286 45 H 3.470475 3.838937 6.737442 2.723420 2.043976 46 H 4.221481 4.650018 5.537682 2.596990 5.135461 47 H 3.515773 4.386733 6.626768 3.929835 5.937432 48 H 4.643248 3.482766 4.926685 3.332724 5.218242 6 7 8 9 10 6 N 0.000000 7 N 2.263024 0.000000 8 N 4.405621 6.367771 0.000000 9 N 9.053600 11.116235 7.619085 0.000000 10 C 1.321479 1.358079 5.682625 9.802734 0.000000 11 C 2.203801 1.321087 5.607514 11.211665 2.085789 12 C 2.427804 3.594183 3.340552 9.958148 3.464311 13 C 3.272341 4.337401 2.937908 9.938961 4.233443 14 C 4.595129 5.836626 2.468000 10.023082 5.686478 15 C 5.702353 6.827790 3.158881 10.333220 6.702684 16 C 4.695012 6.387800 1.303730 8.881536 5.952294 17 C 5.973304 7.989460 2.304749 7.759875 7.293872 18 C 5.179907 7.298563 1.376063 6.857008 6.481137 19 C 8.121453 10.245694 6.472593 1.163062 8.958360 20 C 5.542404 7.772370 2.454795 5.390248 6.758046 21 C 6.427026 8.686504 3.723968 4.830159 7.606276 22 C 7.139307 9.391523 4.867480 3.506820 8.204804 23 C 7.073167 9.267557 5.075796 2.592458 8.033880 24 C 6.276129 8.412600 4.238987 3.512408 7.230202 25 C 5.460371 7.625965 2.858315 4.834884 6.551923 26 C 3.975054 4.237460 4.397166 11.263384 4.557298 27 C 4.309799 4.257363 5.161690 11.418141 4.611245 28 C 5.378254 4.789691 6.516867 12.728685 5.429779 29 C 6.077797 5.274710 7.189300 13.823578 6.125916 30 C 5.845466 5.254052 6.665063 13.704635 6.084445 31 C 4.863689 4.756422 5.332621 12.489966 5.351213 32 H 2.100313 2.150187 6.304216 9.490341 1.081533 33 H 3.231394 2.149449 6.095029 12.159308 3.145975 34 H 3.214750 4.949903 1.886628 8.091121 4.319195 35 H 5.083003 6.092449 3.317884 10.927364 6.120605 36 H 6.836606 8.882583 3.348450 7.719602 8.146793 37 H 6.788488 9.013796 4.064849 5.635388 8.000080 38 H 7.959228 10.198745 5.828226 3.484488 8.996107 39 H 6.551046 8.558431 4.881649 3.495039 7.374423 40 H 5.081301 7.121500 2.510832 5.652186 6.139521 41 H 4.092006 4.313240 4.907702 10.604982 4.396520 42 H 7.016216 5.982285 8.265815 14.822360 6.935859 43 H 6.649183 5.949928 7.426696 14.621104 6.870015 44 H 3.259595 3.972377 4.055475 10.893531 4.124882 45 H 2.517883 4.198694 2.739391 9.135392 3.755386 46 H 5.584074 6.835403 2.962845 9.588521 6.562511 47 H 6.612872 7.833341 3.474157 10.543976 7.679031 48 H 6.034160 6.810828 4.160239 11.278497 6.883824 11 12 13 14 15 11 C 0.000000 12 C 2.516787 0.000000 13 C 3.318176 1.554207 0.000000 14 C 4.741773 2.545502 1.562767 0.000000 15 C 5.807091 3.913862 2.552997 1.533017 0.000000 16 C 5.410217 2.953000 2.506349 1.501807 2.480698 17 C 7.160941 4.734317 4.783827 3.914850 4.691205 18 C 6.607701 4.330216 4.228891 3.662702 4.346738 19 C 10.252848 8.881314 8.855094 8.891547 9.232048 20 C 7.301642 5.296275 5.227890 4.917041 5.466007 21 C 8.277238 6.320355 6.464247 6.130249 6.765600 22 C 9.144435 7.396146 7.525263 7.324699 7.874138 23 C 9.142637 7.594894 7.558535 7.516452 7.906271 24 C 8.268111 6.768521 6.535634 6.570960 6.834416 25 C 7.304999 5.578286 5.286545 5.210934 5.526540 26 C 3.186283 2.502476 1.520198 2.534475 3.002402 27 C 3.544684 3.557628 2.528762 3.631095 3.688073 28 C 4.177867 4.690447 3.803947 4.784166 4.699303 29 C 4.498398 5.047016 4.346368 5.135807 5.141508 30 C 4.215079 4.365297 3.844224 4.426475 4.671095 31 C 3.565886 3.091280 2.557174 3.119419 3.629194 32 H 3.130121 4.451220 5.158730 6.590213 7.547818 33 H 1.080721 2.850179 3.515447 4.803120 5.815995 34 H 4.329413 2.654493 1.921319 2.482194 3.061575 35 H 4.872883 2.746908 2.169882 1.093314 2.158969 36 H 8.081685 5.688724 5.842983 4.953478 5.696481 37 H 8.520590 6.465179 6.754803 6.298951 7.053542 38 H 9.977418 8.251362 8.485506 8.259052 8.860231 39 H 8.521018 7.237930 6.883344 7.047015 7.168732 40 H 6.768595 5.111456 4.579741 4.582731 4.739020 41 H 3.838452 3.799985 2.721401 3.874036 3.837043 42 H 5.322899 6.092007 5.430634 6.189825 6.113356 43 H 4.884938 5.047806 4.694267 5.100427 5.385341 44 H 2.735921 1.090769 2.193041 2.816633 4.230233 45 H 3.311535 1.091264 2.181814 2.749130 4.184467 46 H 5.972857 4.207357 2.769094 2.165374 1.092308 47 H 6.772631 4.713059 3.507900 2.173455 1.093091 48 H 5.768443 4.234476 2.815417 2.171952 1.093108 16 17 18 19 20 16 C 0.000000 17 C 2.432530 0.000000 18 C 2.227538 1.371465 0.000000 19 C 7.727477 6.611100 5.693954 0.000000 20 C 3.590400 2.535763 1.466858 4.227205 0.000000 21 C 4.716981 3.032915 2.500743 3.717380 1.402842 22 C 5.971913 4.410714 3.771836 2.451519 2.423954 23 C 6.315006 5.206261 4.264558 1.429408 2.797799 24 C 5.531750 4.942228 3.759765 2.452016 2.424254 25 C 4.148009 3.759818 2.481633 3.718342 1.402552 26 C 3.850756 6.218789 5.718294 10.209561 6.708828 27 C 4.869449 7.217275 6.520813 10.431070 7.315247 28 C 6.129983 8.518141 7.880111 11.764250 8.700079 29 C 6.577202 8.977397 8.526684 12.819443 9.499443 30 C 5.864617 8.200783 7.934742 12.648122 9.046920 31 C 4.513641 6.829084 6.574965 11.411193 7.714258 32 H 6.739504 7.896734 6.994528 8.741715 7.058174 33 H 5.679109 7.572367 7.152390 11.170588 7.996732 34 H 2.425462 4.145619 3.121632 7.026361 3.716325 35 H 2.121037 4.271602 4.331943 9.782673 5.694027 36 H 3.492159 1.080985 2.214875 6.611321 2.941547 37 H 4.824179 2.747752 2.727465 4.585124 2.162599 38 H 6.863041 5.079117 4.648844 2.671804 3.409176 39 H 6.175003 5.881862 4.631225 2.673188 3.409424 40 H 3.765367 4.025528 2.680442 4.594758 2.152261 41 H 4.890013 7.114540 6.242471 9.660917 6.848188 42 H 7.645175 10.048932 9.606796 13.835178 10.572299 43 H 6.509404 8.762989 8.638479 13.546604 9.826451 44 H 3.366282 5.089149 4.957970 9.801239 6.065713 45 H 2.554086 3.870570 3.482136 8.044587 4.411755 46 H 2.756173 4.799207 4.172184 8.523901 5.054639 47 H 2.702674 4.530403 4.420801 9.434082 5.597163 48 H 3.434799 5.725995 5.398474 10.194484 6.505540 21 22 23 24 25 21 C 0.000000 22 C 1.385868 0.000000 23 C 2.411361 1.402712 0.000000 24 C 2.792275 2.429929 1.401824 0.000000 25 C 2.417820 2.792309 2.411338 1.386692 0.000000 26 C 7.970971 9.003623 8.955275 7.855598 6.654782 27 C 8.633229 9.528301 9.278792 8.067779 6.997956 28 C 10.019544 10.912901 10.638490 9.407026 8.363983 29 C 10.783411 11.777775 11.630379 10.453096 9.326913 30 C 10.267910 11.365251 11.381686 10.297201 9.078437 31 C 8.911696 10.035412 10.114130 9.080644 7.827238 32 H 7.813436 8.240274 7.962800 7.215078 6.732745 33 H 9.003806 9.956802 10.009800 9.114337 8.069279 34 H 5.038341 5.927350 5.773979 4.666173 3.478001 35 H 6.797262 8.063683 8.384476 7.525057 6.151681 36 H 2.940421 4.261490 5.278366 5.288507 4.288842 37 H 1.085572 2.135933 3.391267 3.877592 3.405597 38 H 2.150121 1.085149 2.158615 3.411563 3.877409 39 H 3.877479 3.411875 2.157998 1.085226 2.150803 40 H 3.399158 3.876987 3.396480 2.145552 1.084715 41 H 8.182522 8.961394 8.580065 7.317843 6.351517 42 H 11.862125 12.844134 12.667453 11.470494 10.367718 43 H 11.001657 12.151807 12.251323 11.212230 9.960046 44 H 7.011354 8.165808 8.486104 7.726476 6.498307 45 H 5.330906 6.429256 6.738500 6.039729 4.858079 46 H 6.418849 7.398069 7.261060 6.094393 4.866814 47 H 6.811125 7.960410 8.093111 7.110688 5.798875 48 H 7.820205 8.913159 8.893256 7.768995 6.492291 26 27 28 29 30 26 C 0.000000 27 C 1.394638 0.000000 28 C 2.409151 1.387600 0.000000 29 C 2.826767 2.431330 1.387851 0.000000 30 C 2.444775 2.789255 2.385836 1.391918 0.000000 31 C 1.396613 2.382906 2.727266 2.397525 1.386378 32 H 5.526963 5.438456 6.224346 7.012539 7.081716 33 H 3.013557 3.472440 3.840725 3.839253 3.417684 34 H 3.193023 3.611280 4.998148 5.878343 5.632678 35 H 2.759733 4.045613 5.006943 5.059964 4.100324 36 H 7.273296 8.292997 9.589480 10.019139 9.198183 37 H 8.273463 9.077583 10.450611 11.100083 10.459638 38 H 9.979202 10.547273 11.932709 12.768641 12.311740 39 H 8.082606 8.108665 9.392527 10.531380 10.518165 40 H 5.845177 6.075774 7.420006 8.430002 8.270606 41 H 2.146739 1.082953 2.149786 3.407605 3.872117 42 H 3.911182 3.407885 2.149494 1.084630 2.165743 43 H 3.412889 3.873682 3.384161 2.165867 1.084958 44 H 2.733168 3.969672 4.898601 4.949729 4.021259 45 H 3.452914 4.466658 5.684947 6.107032 5.410464 46 H 3.329186 3.683966 4.786633 5.493557 5.261131 47 H 4.010826 4.749082 5.681552 6.006760 5.439864 48 H 2.666290 3.207005 3.968444 4.287838 3.892629 31 32 33 34 35 31 C 0.000000 32 H 6.388744 0.000000 33 H 2.971095 4.161717 0.000000 34 H 4.429308 4.946969 4.902549 0.000000 35 H 2.820629 7.100026 4.728250 3.486635 0.000000 36 H 7.828180 8.700114 8.500425 5.185009 5.218734 37 H 9.079939 8.275491 9.183457 5.567194 6.813631 38 H 10.967317 8.987908 10.795576 6.949648 8.936683 39 H 9.380006 7.268049 9.389935 4.964698 8.061982 40 H 7.077408 6.389370 7.489023 2.708804 5.604285 41 H 3.371062 5.075334 4.048140 3.173387 4.528938 42 H 3.392105 7.773641 4.601789 6.933470 6.069505 43 H 2.137437 7.887244 3.953918 6.553577 4.571347 44 H 2.789522 5.162027 2.697718 3.637921 2.572266 45 H 4.092960 4.604749 3.798976 2.548035 3.050931 46 H 4.262306 7.297164 6.140068 2.626620 3.063537 47 H 4.438712 8.522127 6.747546 3.876247 2.520440 48 H 3.085417 7.769968 5.616529 3.727366 2.482614 36 37 38 39 40 36 H 0.000000 37 H 2.326445 0.000000 38 H 4.728221 2.463965 0.000000 39 H 6.302305 4.962756 4.305566 0.000000 40 H 4.755118 4.300965 4.962104 2.478937 0.000000 41 H 8.189885 8.738335 10.001442 7.256754 5.387166 42 H 11.087229 12.184606 13.839402 11.506761 9.451288 43 H 9.711760 11.109907 13.067386 11.485212 9.192675 44 H 5.976527 7.013891 8.967377 8.252289 6.073214 45 H 4.770710 5.423652 7.241914 6.624934 4.569867 46 H 5.814982 6.864396 8.429487 6.314393 3.972454 47 H 5.429630 7.011594 8.900926 7.516735 5.117740 48 H 6.730636 8.112607 9.910322 8.023808 5.638827 41 42 43 44 45 41 H 0.000000 42 H 4.293180 0.000000 43 H 4.956608 2.524528 0.000000 44 H 4.457586 5.946006 4.500334 0.000000 45 H 4.541676 7.162530 6.062784 1.774094 0.000000 46 H 3.521087 6.458060 6.097076 4.759292 4.395569 47 H 4.915764 6.930748 6.022121 4.919400 4.841132 48 H 3.561090 5.193252 4.594130 4.423433 4.742907 46 47 48 46 H 0.000000 47 H 1.776454 0.000000 48 H 1.773616 1.773784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330401 0.0738101 0.0661468 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0449890639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9906017354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.006514 0.000882 0.000269 Rot= 1.000000 -0.000001 -0.000060 0.000160 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2432 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3295 1943. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898542 A.U. after 8 cycles NFock= 8 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 -0.000042075 -0.000073936 -0.000000762 2 9 -0.000005979 -0.000044826 -0.000027143 3 9 0.000019180 -0.000002990 0.000002703 4 8 0.000023294 -0.000037149 0.000096459 5 7 0.000166997 0.000050506 0.000009218 6 7 -0.000026953 -0.000088452 0.000044688 7 7 0.000016967 0.000063759 -0.000076932 8 7 0.000091157 -0.000057724 -0.000032923 9 7 0.000166806 -0.000112644 -0.000102127 10 6 -0.000129922 -0.000012486 -0.000002553 11 6 0.000041273 0.000049764 -0.000026235 12 6 -0.000055492 0.000042361 0.000083847 13 6 0.000060414 -0.000001357 -0.000003350 14 6 -0.000160454 -0.000039335 -0.000037902 15 6 0.000033319 0.000002397 -0.000026601 16 6 0.000026753 0.000112877 0.000046802 17 6 0.000002347 0.000081284 0.000023207 18 6 -0.000048880 -0.000010937 -0.000066016 19 6 -0.000335420 0.000225443 0.000243571 20 6 -0.000035657 0.000002152 -0.000012004 21 6 -0.000019979 0.000015941 0.000077383 22 6 -0.000040169 0.000001762 0.000125886 23 6 0.000160905 -0.000095625 -0.000195491 24 6 0.000026908 -0.000005332 -0.000059453 25 6 0.000094715 -0.000031635 -0.000048677 26 6 -0.000009190 0.000048825 0.000024715 27 6 -0.000017323 0.000005859 -0.000022398 28 6 0.000049969 -0.000018963 -0.000011435 29 6 -0.000070746 0.000025973 0.000040162 30 6 -0.000003933 0.000018405 -0.000035366 31 6 0.000007927 -0.000038425 -0.000003481 32 1 -0.000017427 -0.000006074 0.000001482 33 1 -0.000001055 -0.000003607 0.000030272 34 1 0.000007506 0.000002963 -0.000041224 35 1 -0.000008270 -0.000046120 0.000008232 36 1 -0.000006989 0.000001760 0.000002932 37 1 0.000015904 -0.000019790 0.000008815 38 1 -0.000025065 0.000007336 -0.000002898 39 1 -0.000000844 0.000001319 -0.000025135 40 1 0.000005659 -0.000002743 0.000007162 41 1 0.000007443 -0.000012026 -0.000006599 42 1 -0.000000414 0.000005233 -0.000011859 43 1 0.000011444 -0.000000841 -0.000004349 44 1 0.000040305 -0.000049068 0.000051392 45 1 -0.000026442 0.000025695 -0.000033885 46 1 -0.000005544 -0.000019649 -0.000005977 47 1 0.000018924 0.000031935 -0.000001498 48 1 -0.000001892 0.000008187 -0.000004653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335420 RMS 0.000065028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443985 RMS 0.000042259 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= 6.08D-08 DEPred=-2.16D-06 R=-2.82D-02 Trust test=-2.82D-02 RLast= 1.71D-02 DXMaxT set to 6.31D-02 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00291 0.00342 0.00803 0.00955 Eigenvalues --- 0.01145 0.01204 0.01293 0.01601 0.01642 Eigenvalues --- 0.01722 0.01796 0.01804 0.02025 0.02067 Eigenvalues --- 0.02067 0.02127 0.02134 0.02168 0.02170 Eigenvalues --- 0.02179 0.02191 0.02196 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02230 0.02242 0.02246 Eigenvalues --- 0.02269 0.02306 0.02368 0.02464 0.02521 Eigenvalues --- 0.02542 0.03141 0.04510 0.04612 0.05059 Eigenvalues --- 0.05439 0.05528 0.05606 0.05646 0.05926 Eigenvalues --- 0.06686 0.06900 0.08200 0.09412 0.12590 Eigenvalues --- 0.15605 0.15951 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16034 0.16091 0.16261 0.17714 Eigenvalues --- 0.18765 0.19625 0.21151 0.21923 0.22094 Eigenvalues --- 0.22391 0.22881 0.23254 0.23477 0.23649 Eigenvalues --- 0.23964 0.24410 0.24612 0.24879 0.24987 Eigenvalues --- 0.24998 0.25004 0.25297 0.25624 0.25755 Eigenvalues --- 0.26550 0.28167 0.29162 0.30101 0.30539 Eigenvalues --- 0.30792 0.32887 0.33415 0.34438 0.34458 Eigenvalues --- 0.34560 0.34595 0.34836 0.34972 0.35289 Eigenvalues --- 0.35357 0.35367 0.35394 0.35426 0.35448 Eigenvalues --- 0.35645 0.35886 0.35920 0.36023 0.36245 Eigenvalues --- 0.39460 0.41160 0.41505 0.41716 0.42322 Eigenvalues --- 0.43006 0.43513 0.44419 0.45361 0.46548 Eigenvalues --- 0.46646 0.46778 0.46863 0.46949 0.47558 Eigenvalues --- 0.47763 0.47871 0.48882 0.49850 0.52269 Eigenvalues --- 0.52729 0.53815 0.54294 0.56056 0.59500 Eigenvalues --- 0.63997 0.64675 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.14631569D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61252 0.62536 0.03419 -0.10852 -0.05385 RFO-DIIS coefs: -0.03777 -0.04050 -0.03143 Iteration 1 RMS(Cart)= 0.00177323 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28102 0.00003 -0.00034 0.00025 -0.00009 3.28093 R2 3.24184 -0.00003 0.00011 -0.00014 -0.00003 3.24181 R3 2.56332 -0.00002 0.00005 -0.00004 0.00001 2.56332 R4 2.54193 0.00001 0.00006 -0.00003 0.00003 2.54195 R5 2.65299 0.00005 0.00000 0.00004 0.00004 2.65304 R6 1.84794 -0.00004 0.00017 -0.00016 0.00001 1.84794 R7 2.54940 -0.00007 -0.00022 0.00016 -0.00006 2.54934 R8 2.54248 0.00005 0.00005 -0.00003 0.00002 2.54250 R9 2.72375 0.00008 -0.00023 0.00031 0.00008 2.72384 R10 2.49723 -0.00002 0.00001 0.00001 0.00002 2.49725 R11 2.56640 0.00006 -0.00007 0.00008 0.00001 2.56641 R12 2.49649 -0.00005 -0.00022 0.00022 0.00000 2.49649 R13 2.46369 0.00003 0.00001 0.00005 0.00006 2.46375 R14 2.60038 0.00000 -0.00009 0.00009 -0.00001 2.60038 R15 2.19787 0.00010 -0.00006 0.00008 0.00002 2.19789 R16 2.04380 -0.00001 -0.00007 0.00006 -0.00001 2.04380 R17 2.04227 -0.00002 0.00005 -0.00007 -0.00002 2.04225 R18 2.93702 0.00009 -0.00043 0.00052 0.00009 2.93711 R19 2.06126 -0.00007 0.00012 -0.00018 -0.00006 2.06120 R20 2.06219 -0.00004 0.00014 -0.00017 -0.00002 2.06217 R21 2.95320 0.00008 -0.00055 0.00066 0.00011 2.95331 R22 2.87276 0.00005 -0.00021 0.00030 0.00009 2.87285 R23 2.89698 -0.00000 0.00002 -0.00000 0.00002 2.89700 R24 2.83800 -0.00002 -0.00033 0.00031 -0.00002 2.83798 R25 2.06606 -0.00002 0.00014 -0.00018 -0.00004 2.06602 R26 2.06416 0.00000 -0.00000 0.00001 0.00001 2.06417 R27 2.06564 -0.00003 0.00012 -0.00016 -0.00004 2.06560 R28 2.06567 0.00001 -0.00007 0.00008 0.00001 2.06569 R29 2.59169 0.00002 0.00003 -0.00001 0.00002 2.59171 R30 2.04277 0.00001 -0.00005 0.00006 0.00001 2.04278 R31 2.77196 0.00003 0.00001 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0.00026 D115 -0.00108 -0.00001 0.00026 -0.00036 -0.00009 -0.00118 D116 3.13943 0.00000 0.00014 -0.00011 0.00003 3.13946 D117 0.00039 0.00001 -0.00005 0.00016 0.00011 0.00049 D118 3.14116 0.00001 -0.00001 0.00014 0.00013 3.14128 D119 -3.14011 -0.00000 0.00007 -0.00009 -0.00002 -3.14013 D120 0.00066 0.00000 0.00011 -0.00011 -0.00000 0.00066 D121 3.13094 0.00003 0.00032 -0.00020 0.00012 3.13106 D122 0.00062 0.00000 -0.00032 0.00041 0.00008 0.00071 D123 -0.00984 0.00002 0.00028 -0.00018 0.00010 -0.00974 D124 -3.14016 0.00000 -0.00036 0.00042 0.00006 -3.14010 Item Value Threshold Converged? Maximum Force 0.000444 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.012797 0.000006 NO RMS Displacement 0.001773 0.000004 NO Predicted change in Energy=-1.969618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996760 7.977451 6.699486 2 9 0 -2.025049 10.794497 2.824982 3 9 0 2.450688 9.490673 0.043430 4 8 0 1.048425 8.395462 4.494397 5 7 0 1.086432 11.149095 5.102928 6 7 0 2.096404 10.862326 5.950076 7 7 0 2.725559 12.459184 4.475037 8 7 0 -0.528107 7.363112 6.474422 9 7 0 3.816777 4.277125 11.917839 10 6 0 3.052137 11.674895 5.534581 11 6 0 1.480231 12.093243 4.229029 12 6 0 -0.145754 10.402151 5.140381 13 6 0 -0.086365 9.167262 4.198454 14 6 0 -1.387805 8.318735 4.367794 15 6 0 -1.373770 7.096050 3.443127 16 6 0 -1.518397 7.871014 5.795338 17 6 0 -2.202258 7.292640 8.056954 18 6 0 -0.887508 7.036899 7.762039 19 6 0 3.018409 4.748397 11.215524 20 6 0 0.113421 6.455984 8.663350 21 6 0 -0.088824 6.423994 10.051208 22 6 0 0.858629 5.862099 10.892149 23 6 0 2.037099 5.326430 10.351796 24 6 0 2.254987 5.361324 8.967419 25 6 0 1.298190 5.922439 8.135217 26 6 0 0.055604 9.646943 2.762872 27 6 0 1.195880 9.330367 2.024915 28 6 0 1.339563 9.810338 0.730910 29 6 0 0.379943 10.608935 0.124666 30 6 0 -0.763057 10.931459 0.850571 31 6 0 -0.904328 10.449902 2.142924 32 1 0 4.018279 11.706567 6.019631 33 1 0 0.835427 12.477897 3.451724 34 1 0 0.863120 7.954981 5.347570 35 1 0 -2.244277 8.951804 4.120877 36 1 0 -2.740486 7.097715 8.973936 37 1 0 -0.985447 6.858669 10.481989 38 1 0 0.699115 5.842509 11.965335 39 1 0 3.168690 4.946815 8.553820 40 1 0 1.458580 5.945227 7.062668 41 1 0 1.967832 8.715872 2.471322 42 1 0 0.527464 10.967527 -0.888291 43 1 0 -1.546012 11.552206 0.427743 44 1 0 -0.971266 11.059863 4.865323 45 1 0 -0.285547 10.075488 6.172165 46 1 0 -0.491933 6.484203 3.645981 47 1 0 -2.267721 6.486475 3.598272 48 1 0 -1.345571 7.408772 2.396079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887919 0.000000 3 F 8.733133 5.428555 0.000000 4 O 4.626086 4.241292 4.793426 0.000000 5 N 5.411171 3.872478 5.496370 2.820328 0.000000 6 N 5.901223 5.172735 6.074160 3.050029 1.349052 7 N 7.601252 5.297371 5.341044 4.396247 2.190278 8 N 2.553881 5.228159 7.399825 2.733442 4.338364 9 N 9.346010 12.620741 13.040279 8.929276 10.055932 10 C 7.184514 5.821928 5.940144 3.981397 2.080093 11 C 6.564019 3.993129 5.023385 3.732353 1.345434 12 C 4.054406 3.007782 5.792341 2.422841 1.441392 13 C 4.017612 2.879724 4.879084 1.403926 2.474103 14 C 2.853419 2.985925 5.899796 2.440724 3.830562 15 C 3.743640 3.805887 5.649658 2.942902 5.023416 16 C 1.736194 4.198388 7.173659 2.925076 4.243864 17 C 1.715493 6.298248 9.523541 4.947219 5.866345 18 C 2.542164 6.307778 8.760222 4.033735 5.279912 19 C 8.185575 11.506215 12.150193 7.896548 9.058990 20 C 3.980559 7.581708 9.432666 4.692119 5.970649 21 C 4.701420 8.664213 10.770760 6.004845 6.942138 22 C 6.075949 9.885511 11.549715 6.883690 7.843425 23 C 6.760696 10.151538 11.125394 6.686221 7.896696 24 C 6.290349 9.250276 9.835009 5.538024 7.056778 25 C 4.973026 7.935960 8.918384 4.408378 6.046284 26 C 5.253671 2.376942 3.627150 2.355860 2.965625 27 C 6.423412 3.627419 2.350857 2.644641 3.576858 28 C 7.601781 4.083420 1.345144 4.031187 4.579398 29 C 7.845705 3.620791 2.354802 4.943772 5.057073 30 C 6.922817 2.347271 3.613240 4.794811 4.642253 31 C 5.590487 1.356453 4.072362 3.682851 3.635054 32 H 7.973661 6.896337 6.563726 4.702104 3.121994 33 H 6.744452 3.377716 4.811346 4.218864 2.134290 34 H 4.089848 4.771564 5.745662 0.977889 3.211243 35 H 2.857415 2.263387 6.241687 3.360197 4.109274 36 H 2.452088 7.210249 10.603230 6.008849 6.785550 37 H 4.427683 8.671867 11.300354 6.507660 7.185732 38 H 6.778394 10.746595 12.590033 7.902816 8.683461 39 H 7.115902 9.694838 9.674136 5.733027 7.396805 40 H 4.910385 7.321821 7.926170 3.573220 5.573089 41 H 6.562759 4.515402 2.593864 2.245173 3.690906 42 H 8.884541 4.509286 2.597689 5.988342 6.019976 43 H 7.363308 2.559366 4.513450 5.764877 5.380484 44 H 4.119228 2.311681 6.117417 3.363893 2.073292 45 H 3.468501 3.840113 6.737239 2.723394 2.044071 46 H 4.222303 4.647915 5.538615 2.597195 5.135674 47 H 3.517391 4.383597 6.627632 3.929899 5.937538 48 H 4.644258 3.479767 4.927561 3.332824 5.218399 6 7 8 9 10 6 N 0.000000 7 N 2.263081 0.000000 8 N 4.405394 6.368190 0.000000 9 N 9.052002 11.114502 7.617882 0.000000 10 C 1.321488 1.358086 5.682686 9.800901 0.000000 11 C 2.203821 1.321088 5.607973 11.210216 2.085754 12 C 2.427888 3.594233 3.340901 9.957486 3.464359 13 C 3.271988 4.338222 2.937708 9.936643 4.233634 14 C 4.594908 5.837344 2.467828 10.021250 5.686676 15 C 5.701906 6.828802 3.158357 10.329998 6.702884 16 C 4.694537 6.387931 1.303761 8.880605 5.952083 17 C 5.971607 7.987909 2.304811 7.760706 7.292132 18 C 5.178883 7.297932 1.376060 6.856918 6.480230 19 C 8.121278 10.245788 6.472446 1.163072 8.958271 20 C 5.541654 7.771979 2.454760 5.390174 6.757388 21 C 6.425985 8.685502 3.724017 4.831882 7.605097 22 C 7.138518 9.390756 4.867483 3.509248 8.203878 23 C 7.072821 9.267495 5.075666 2.592448 8.033609 24 C 6.276188 8.413237 4.238845 3.509936 7.230560 25 C 5.460262 7.626489 2.858171 4.833070 6.552128 26 C 3.974958 4.238970 4.396841 11.260320 4.557869 27 C 4.308681 4.258228 5.161428 11.413776 4.610884 28 C 5.377656 4.791227 6.516521 12.724009 5.429985 29 C 6.078310 5.277411 7.188834 13.819644 6.127322 30 C 5.846901 5.257484 6.664533 13.701805 6.086736 31 C 4.865068 4.759416 5.332137 12.487632 5.353275 32 H 2.100282 2.150193 6.304131 9.488207 1.081530 33 H 3.231392 2.149446 6.095651 12.157969 3.145935 34 H 3.215066 4.951549 1.885635 8.088210 4.320246 35 H 5.083067 6.093145 3.317884 10.926189 6.120930 36 H 6.834583 8.880490 3.348526 7.721398 8.144582 37 H 6.787143 9.012259 4.064999 5.638031 7.998435 38 H 7.958286 10.197619 5.828244 3.488911 8.994889 39 H 6.551530 8.559703 4.881464 3.490720 7.375394 40 H 5.081589 7.122690 2.510649 5.649455 6.140324 41 H 4.089685 4.312935 4.907595 10.599894 4.394893 42 H 7.016830 5.985144 8.265324 14.818165 6.937408 43 H 6.651262 5.953949 7.426101 14.618776 6.872978 44 H 3.259802 3.972020 4.056053 10.893525 4.124797 45 H 2.518358 4.198692 2.739923 9.135800 3.755630 46 H 5.583574 6.836665 2.962072 9.584352 6.562814 47 H 6.612461 7.834209 3.473757 10.541230 7.679186 48 H 6.033666 6.811962 4.159713 11.274793 6.884028 11 12 13 14 15 11 C 0.000000 12 C 2.516780 0.000000 13 C 3.319115 1.554253 0.000000 14 C 4.742552 2.545624 1.562824 0.000000 15 C 5.808175 3.913949 2.553008 1.533025 0.000000 16 C 5.410390 2.952926 2.506195 1.501795 2.480803 17 C 7.159576 4.733357 4.783224 3.914857 4.691742 18 C 6.607190 4.329920 4.228406 3.662553 4.346602 19 C 10.252992 8.881679 8.854675 8.891200 9.231082 20 C 7.301374 5.296293 5.227451 4.916841 5.465543 21 C 8.276477 6.320221 6.463765 6.130137 6.765314 22 C 9.143890 7.396195 7.524804 7.324530 7.873638 23 C 9.142655 7.595172 7.558089 7.516125 7.905396 24 C 8.268695 6.769026 6.535299 6.570598 6.833371 25 C 7.305495 5.578695 5.286206 5.210593 5.525617 26 C 3.188035 2.502685 1.520245 2.534431 3.002151 27 C 3.545766 3.557362 2.528839 3.631516 3.688712 28 C 4.179507 4.690399 3.804034 4.784385 4.699538 29 C 4.501067 5.047426 4.346448 5.135571 5.140822 30 C 4.218539 4.366200 3.844297 4.425776 4.669548 31 C 3.569107 3.092322 2.557231 3.118600 3.627564 32 H 3.130089 4.451265 5.158765 6.590274 7.547809 33 H 1.080710 2.850088 3.516761 4.804225 5.817637 34 H 4.330955 2.655069 1.921358 2.481722 3.060776 35 H 4.873633 2.747124 2.170029 1.093293 2.158923 36 H 8.079845 5.687537 5.842313 4.953502 5.697172 37 H 8.519380 6.464838 6.754315 6.298973 7.053562 38 H 9.976585 8.251311 8.485011 8.258908 8.859811 39 H 8.522097 7.238632 6.883078 7.046580 7.167449 40 H 6.769644 5.112069 4.579530 4.582335 4.737898 41 H 3.838479 3.799297 2.721482 3.874871 3.838559 42 H 5.325595 6.092434 5.430719 6.189570 6.112626 43 H 4.888829 5.048990 4.694336 5.099448 5.383264 44 H 2.735431 1.090740 2.193104 2.816882 4.230421 45 H 3.311357 1.091251 2.181761 2.748983 4.184367 46 H 5.974170 4.207539 2.769208 2.165434 1.092311 47 H 6.773541 4.713105 3.507870 2.173383 1.093070 48 H 5.769674 4.234509 2.815393 2.171975 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.432507 0.000000 18 C 2.227483 1.371476 0.000000 19 C 7.727338 6.610983 5.693855 0.000000 20 C 3.590353 2.535760 1.466862 4.227103 0.000000 21 C 4.716988 3.032853 2.500768 3.717277 1.402880 22 C 5.971891 4.410648 3.771835 2.451438 2.423959 23 C 6.314885 5.206192 4.264490 1.429376 2.797727 24 C 5.531643 4.942263 3.759757 2.452033 2.424262 25 C 4.147908 3.759883 2.481645 3.718308 1.402595 26 C 3.850618 6.218359 5.717820 10.208883 6.708294 27 C 4.869610 7.217005 6.520360 10.429925 7.314548 28 C 6.130036 8.517877 7.879631 11.763031 8.699352 29 C 6.576962 8.977013 8.526156 12.818523 9.498799 30 C 5.864093 8.200260 7.934197 12.647608 9.046415 31 C 4.513078 6.828519 6.574444 11.410832 7.713828 32 H 6.739181 7.894842 6.993464 8.741462 7.057322 33 H 5.679471 7.571167 7.152047 11.170817 7.996611 34 H 2.424700 4.144394 3.120454 7.025691 3.715298 35 H 2.121044 4.271685 4.331944 9.782561 5.694025 36 H 3.492131 1.080991 2.214931 6.611268 2.941609 37 H 4.824270 2.747682 2.727543 4.584995 2.162663 38 H 6.863021 5.079005 4.648832 2.671782 3.409178 39 H 6.174864 5.881909 4.631210 2.673317 3.409436 40 H 3.765259 4.025650 2.680484 4.594745 2.152327 41 H 4.890466 7.114389 6.242083 9.659484 6.847419 42 H 7.644922 10.048561 9.606258 13.834186 10.571627 43 H 6.508688 8.762387 8.637912 13.546290 9.826008 44 H 3.366458 5.088597 4.958046 9.801896 6.066075 45 H 2.553747 3.869167 3.481821 8.045464 4.412028 46 H 2.756194 4.799527 4.171796 8.522529 5.053835 47 H 2.702875 4.531449 4.420962 9.433271 5.596944 48 H 3.434894 5.726508 5.398299 10.193357 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411338 1.402753 0.000000 24 C 2.792367 2.430058 1.401853 0.000000 25 C 2.417930 2.792406 2.411314 1.386676 0.000000 26 C 7.970452 9.003058 8.954604 7.854949 6.654175 27 C 8.632429 9.527353 9.277720 8.066807 6.997158 28 C 10.018760 10.911951 10.637360 9.405945 8.363087 29 C 10.782843 11.777109 11.629497 10.452153 9.326058 30 C 10.267597 11.364928 11.381147 10.296515 9.077725 31 C 8.911449 10.035183 10.113730 9.080122 7.826658 32 H 7.812009 8.239092 7.962341 7.215314 6.732809 33 H 9.003175 9.956368 10.009919 9.115024 8.069900 34 H 5.037293 5.926427 5.773195 4.665582 3.477282 35 H 6.797398 8.063773 8.384382 7.524885 6.151508 36 H 2.940361 4.261445 5.278377 5.288652 4.289012 37 H 1.085564 2.135884 3.391238 3.877677 3.405711 38 H 2.150083 1.085152 2.158714 3.411712 3.877510 39 H 3.877579 3.412024 2.158083 1.085234 2.150776 40 H 3.399271 3.877084 3.396462 2.145526 1.084714 41 H 8.181516 8.960172 8.578752 7.316743 6.350700 42 H 11.861540 12.843436 12.666512 11.469475 10.366804 43 H 11.001501 12.151684 12.250951 11.211632 9.959363 44 H 7.011661 8.166267 8.486690 7.727177 6.498905 45 H 5.330955 6.429622 6.739255 6.040787 4.858972 46 H 6.418181 7.397161 7.259779 6.092958 4.865528 47 H 6.811158 7.960186 8.092420 7.109754 5.798080 48 H 7.819859 8.912570 8.892246 7.767791 6.491253 26 27 28 29 30 26 C 0.000000 27 C 1.394643 0.000000 28 C 2.409174 1.387612 0.000000 29 C 2.826792 2.431345 1.387862 0.000000 30 C 2.444807 2.789268 2.385842 1.391909 0.000000 31 C 1.396620 2.382888 2.727247 2.397501 1.386374 32 H 5.527325 5.437831 6.224289 7.013765 7.083866 33 H 3.016114 3.474573 3.843547 3.843150 3.422371 34 H 3.193037 3.611433 4.998290 5.878406 5.632662 35 H 2.759864 4.046115 5.007282 5.059874 4.099750 36 H 7.272827 8.292684 9.589192 10.018749 9.197657 37 H 8.273031 9.076870 10.449955 11.099682 10.459507 38 H 9.978635 10.546273 11.931728 12.768012 12.311513 39 H 8.081929 8.107656 9.391351 10.530306 10.517349 40 H 5.844595 6.075124 7.419192 8.429087 8.269724 41 H 2.146744 1.082956 2.149793 3.407620 3.872133 42 H 3.911212 3.407909 2.149512 1.084634 2.165730 43 H 3.412921 3.873694 3.384163 2.165853 1.084956 44 H 2.733333 3.969332 4.898430 4.950044 4.022197 45 H 3.453015 4.466487 5.684940 6.107347 5.411106 46 H 3.329054 3.684727 4.786981 5.493017 5.259839 47 H 4.010523 4.749707 5.681755 6.005893 5.437993 48 H 2.665940 3.207688 3.968659 4.286929 3.890661 31 32 33 34 35 31 C 0.000000 32 H 6.390627 0.000000 33 H 2.975310 4.161688 0.000000 34 H 4.429250 4.947836 4.904260 0.000000 35 H 2.819939 7.100253 4.729236 3.486309 0.000000 36 H 7.827603 8.697720 8.498726 5.183764 5.218817 37 H 9.079842 8.273574 9.182371 5.566090 6.813928 38 H 10.967171 8.986402 10.794838 6.948687 8.936822 39 H 9.379393 7.268986 9.391096 4.964348 8.061707 40 H 7.076673 6.390073 7.490195 2.708366 5.603998 41 H 3.371054 5.073370 4.049242 3.173665 4.529742 42 H 3.392083 7.775047 4.605626 6.933546 6.069386 43 H 2.137447 7.890144 3.958865 6.553522 4.570438 44 H 2.790696 5.161998 2.696891 3.638383 2.572678 45 H 4.093636 4.605063 3.798546 2.548713 3.050749 46 H 4.260987 7.297212 6.141986 2.625788 3.063542 47 H 4.436850 8.522097 6.748937 3.875400 2.520221 48 H 3.083383 7.769946 5.618467 3.726656 2.482649 36 37 38 39 40 36 H 0.000000 37 H 2.326269 0.000000 38 H 4.728093 2.463868 0.000000 39 H 6.302477 4.962849 4.305752 0.000000 40 H 4.755347 4.301093 4.962205 2.478878 0.000000 41 H 8.189669 8.737382 10.000107 7.255662 5.386675 42 H 11.086860 12.184206 13.838749 11.505585 9.450303 43 H 9.711163 11.109968 13.067412 11.484456 9.191737 44 H 5.975740 7.014070 8.967783 8.253096 6.073877 45 H 4.769044 5.423317 7.242133 6.626259 4.570999 46 H 5.815453 6.864021 8.428643 6.312733 3.970988 47 H 5.430920 7.012012 8.900817 7.515489 5.116670 48 H 6.731326 8.112598 9.909822 8.022316 5.637577 41 42 43 44 45 41 H 0.000000 42 H 4.293205 0.000000 43 H 4.956622 2.524500 0.000000 44 H 4.456886 5.946326 4.501649 0.000000 45 H 4.541201 7.162873 6.063650 1.773990 0.000000 46 H 3.522870 6.457475 6.095309 4.759540 4.395625 47 H 4.917331 6.929801 6.019531 4.919563 4.840966 48 H 3.562698 5.192310 4.591576 4.423543 4.742768 46 47 48 46 H 0.000000 47 H 1.776431 0.000000 48 H 1.773635 1.773770 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329512 0.0738229 0.0661608 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0491082560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9947245492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000697 0.000617 -0.000883 Rot= 1.000000 -0.000026 -0.000016 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1354 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2788 2669. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898696 A.U. after 8 cycles NFock= 8 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 -0.000050160 -0.000080487 -0.000018423 2 9 0.000013551 -0.000015115 -0.000013141 3 9 0.000009558 -0.000000887 0.000004506 4 8 0.000008179 -0.000021128 0.000027241 5 7 0.000095658 0.000050381 -0.000020530 6 7 -0.000022545 -0.000058793 0.000048685 7 7 0.000006720 0.000049748 -0.000062943 8 7 0.000022017 -0.000065064 0.000001007 9 7 0.000019635 -0.000028310 0.000082222 10 6 -0.000102840 -0.000025761 0.000001437 11 6 0.000041214 0.000028609 -0.000022521 12 6 -0.000027101 0.000009565 0.000056934 13 6 0.000067652 -0.000003801 -0.000023701 14 6 -0.000147366 -0.000046185 -0.000020312 15 6 0.000035186 0.000005215 -0.000015503 16 6 0.000062576 0.000115521 0.000023970 17 6 0.000013736 0.000086132 0.000016862 18 6 -0.000033596 -0.000030353 -0.000038843 19 6 -0.000018403 0.000050600 -0.000154618 20 6 -0.000028914 0.000002032 0.000003098 21 6 -0.000028434 0.000015660 0.000042552 22 6 -0.000019801 0.000002351 0.000050535 23 6 -0.000020142 -0.000005965 0.000051200 24 6 0.000060998 -0.000023319 -0.000031353 25 6 0.000057261 -0.000018918 -0.000015071 26 6 -0.000013004 0.000041394 0.000031995 27 6 -0.000008013 0.000019665 -0.000012942 28 6 0.000050422 -0.000015486 -0.000004537 29 6 -0.000060543 0.000013217 0.000030104 30 6 0.000001131 0.000014638 -0.000033769 31 6 0.000014393 -0.000013824 0.000020993 32 1 -0.000013706 -0.000003066 0.000000359 33 1 -0.000010860 -0.000005330 0.000023168 34 1 0.000015175 0.000008591 -0.000016522 35 1 -0.000001564 -0.000045645 0.000016091 36 1 0.000000817 0.000001716 0.000000236 37 1 0.000008197 -0.000013405 -0.000000567 38 1 -0.000016204 0.000005240 -0.000006086 39 1 -0.000002064 0.000002330 -0.000010139 40 1 0.000002883 -0.000003717 0.000008881 41 1 0.000007966 -0.000011682 -0.000004515 42 1 0.000001802 0.000004533 -0.000009155 43 1 0.000009340 -0.000001065 -0.000002856 44 1 0.000017955 -0.000027707 0.000022742 45 1 -0.000019529 0.000025681 -0.000019659 46 1 -0.000005623 -0.000014829 -0.000007346 47 1 0.000008312 0.000020024 -0.000002187 48 1 -0.000001924 0.000006999 0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154618 RMS 0.000036820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102510 RMS 0.000022421 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= -1.54D-06 DEPred=-1.97D-06 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-03 DXNew= 1.0607D-01 2.7151D-02 Trust test= 7.81D-01 RLast= 9.05D-03 DXMaxT set to 6.31D-02 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00333 0.00336 0.00807 0.00964 Eigenvalues --- 0.01142 0.01205 0.01316 0.01612 0.01652 Eigenvalues --- 0.01720 0.01802 0.01880 0.02052 0.02067 Eigenvalues --- 0.02097 0.02127 0.02135 0.02169 0.02170 Eigenvalues --- 0.02180 0.02191 0.02197 0.02201 0.02204 Eigenvalues --- 0.02217 0.02226 0.02232 0.02243 0.02246 Eigenvalues --- 0.02274 0.02365 0.02462 0.02511 0.02541 Eigenvalues --- 0.02848 0.03649 0.04542 0.04711 0.05080 Eigenvalues --- 0.05468 0.05584 0.05610 0.05646 0.05927 Eigenvalues --- 0.06803 0.08213 0.08390 0.09426 0.12615 Eigenvalues --- 0.15679 0.15959 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16021 0.16055 0.16070 0.16276 0.17519 Eigenvalues --- 0.18867 0.19580 0.21336 0.22039 0.22335 Eigenvalues --- 0.22588 0.23042 0.23241 0.23464 0.23641 Eigenvalues --- 0.24032 0.24391 0.24653 0.24973 0.24996 Eigenvalues --- 0.25001 0.25067 0.25353 0.25685 0.25928 Eigenvalues --- 0.26275 0.27982 0.29177 0.30056 0.30526 Eigenvalues --- 0.30800 0.33214 0.34022 0.34437 0.34505 Eigenvalues --- 0.34583 0.34588 0.34835 0.34959 0.35295 Eigenvalues --- 0.35360 0.35364 0.35393 0.35430 0.35444 Eigenvalues --- 0.35653 0.35884 0.35907 0.36033 0.36689 Eigenvalues --- 0.39593 0.41113 0.41462 0.41710 0.42322 Eigenvalues --- 0.42942 0.43477 0.44614 0.45371 0.46265 Eigenvalues --- 0.46563 0.46701 0.46854 0.46998 0.47595 Eigenvalues --- 0.47765 0.47901 0.48222 0.49754 0.52406 Eigenvalues --- 0.52673 0.53715 0.54279 0.56110 0.59531 Eigenvalues --- 0.63984 0.65509 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.80406470D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91095 0.12175 0.13397 -0.09438 -0.07539 RFO-DIIS coefs: 0.01213 0.00648 -0.01413 -0.00137 Iteration 1 RMS(Cart)= 0.00134280 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28093 0.00002 -0.00014 0.00014 -0.00000 3.28093 R2 3.24181 -0.00001 0.00002 -0.00005 -0.00003 3.24178 R3 2.56332 -0.00002 0.00001 -0.00001 -0.00000 2.56332 R4 2.54195 0.00001 0.00004 -0.00005 -0.00001 2.54195 R5 2.65304 0.00003 -0.00001 0.00003 0.00003 2.65306 R6 1.84794 -0.00002 0.00008 -0.00012 -0.00004 1.84790 R7 2.54934 -0.00005 0.00001 -0.00009 -0.00009 2.54925 R8 2.54250 0.00003 -0.00006 0.00011 0.00005 2.54255 R9 2.72384 0.00002 -0.00003 0.00008 0.00005 2.72389 R10 2.49725 -0.00002 0.00003 -0.00003 -0.00001 2.49724 R11 2.56641 0.00005 -0.00003 0.00008 0.00005 2.56646 R12 2.49649 -0.00004 0.00006 -0.00010 -0.00004 2.49645 R13 2.46375 0.00003 0.00004 0.00002 0.00006 2.46381 R14 2.60038 0.00001 -0.00000 0.00000 -0.00000 2.60038 R15 2.19789 0.00007 -0.00001 0.00005 0.00004 2.19793 R16 2.04380 -0.00001 0.00002 -0.00003 -0.00002 2.04378 R17 2.04225 -0.00001 0.00001 -0.00004 -0.00003 2.04222 R18 2.93711 0.00004 -0.00009 0.00020 0.00011 2.93722 R19 2.06120 -0.00004 0.00002 -0.00010 -0.00007 2.06113 R20 2.06217 -0.00002 0.00003 -0.00007 -0.00004 2.06212 R21 2.95331 0.00010 -0.00004 0.00032 0.00028 2.95359 R22 2.87285 0.00001 -0.00002 0.00010 0.00008 2.87292 R23 2.89700 -0.00001 0.00000 -0.00000 -0.00000 2.89699 R24 2.83798 0.00000 0.00004 -0.00005 -0.00001 2.83797 R25 2.06602 -0.00003 0.00003 -0.00010 -0.00008 2.06595 R26 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R27 2.06560 -0.00002 0.00001 -0.00006 -0.00005 2.06555 R28 2.06569 -0.00000 -0.00000 0.00001 0.00001 2.06569 R29 2.59171 0.00001 -0.00001 0.00003 0.00002 2.59173 R30 2.04278 0.00000 -0.00000 0.00001 0.00001 2.04278 R31 2.77197 0.00003 -0.00001 0.00006 0.00004 2.77201 R32 2.70113 -0.00005 0.00003 -0.00013 -0.00010 2.70103 R33 2.65106 0.00005 -0.00003 0.00012 0.00009 2.65115 R34 2.65052 0.00007 -0.00004 0.00017 0.00013 2.65065 R35 2.61887 -0.00000 0.00000 -0.00003 -0.00003 2.61885 R36 2.05142 -0.00001 0.00001 -0.00003 -0.00002 2.05139 R37 2.65082 0.00005 -0.00003 0.00014 0.00011 2.65093 R38 2.05064 -0.00000 0.00000 0.00000 0.00000 2.05064 R39 2.64912 0.00003 -0.00002 0.00009 0.00006 2.64918 R40 2.62044 -0.00001 0.00001 -0.00004 -0.00003 2.62041 R41 2.05080 0.00000 -0.00000 0.00002 0.00001 2.05081 R42 2.04981 -0.00001 0.00000 -0.00001 -0.00001 2.04980 R43 2.63549 0.00002 -0.00002 0.00005 0.00003 2.63553 R44 2.63923 -0.00002 0.00000 -0.00001 -0.00001 2.63922 R45 2.62221 0.00000 -0.00000 0.00002 0.00002 2.62223 R46 2.04649 0.00001 -0.00001 0.00003 0.00002 2.04651 R47 2.62268 0.00004 -0.00003 0.00009 0.00006 2.62273 R48 2.63033 -0.00003 0.00003 -0.00007 -0.00004 2.63028 R49 2.04966 0.00001 -0.00001 0.00003 0.00002 2.04968 R50 2.61987 0.00002 -0.00001 0.00002 0.00001 2.61988 R51 2.05027 -0.00001 0.00000 -0.00001 -0.00001 2.05026 A1 1.56405 -0.00001 0.00005 -0.00005 0.00000 1.56405 A2 1.85289 0.00002 -0.00009 0.00020 0.00011 1.85300 A3 1.91550 0.00006 -0.00005 0.00017 0.00012 1.91563 A4 2.11008 -0.00007 0.00027 -0.00033 -0.00006 2.11002 A5 2.25330 0.00001 -0.00017 0.00014 -0.00004 2.25326 A6 1.78575 -0.00007 0.00012 -0.00029 -0.00017 1.78558 A7 1.78441 -0.00006 0.00009 -0.00021 -0.00012 1.78429 A8 1.96206 -0.00002 0.00005 -0.00015 -0.00010 1.96196 A9 2.01140 0.00008 -0.00014 0.00031 0.00017 2.01157 A10 2.12123 -0.00004 0.00007 -0.00020 -0.00012 2.12111 A11 2.15053 -0.00003 0.00007 -0.00012 -0.00005 2.15048 A12 1.92766 -0.00000 -0.00002 0.00001 -0.00001 1.92765 A13 2.14398 -0.00002 0.00002 -0.00009 -0.00007 2.14391 A14 2.21152 0.00002 -0.00000 0.00009 0.00008 2.21160 A15 1.94262 -0.00006 -0.00000 -0.00009 -0.00009 1.94253 A16 1.90494 0.00002 -0.00021 0.00020 -0.00001 1.90493 A17 1.86419 0.00002 0.00014 0.00005 0.00019 1.86438 A18 1.93391 0.00001 -0.00004 0.00003 -0.00002 1.93389 A19 1.91778 0.00003 0.00004 0.00003 0.00007 1.91786 A20 1.89862 -0.00002 0.00008 -0.00023 -0.00015 1.89847 A21 1.91763 0.00000 0.00003 -0.00003 -0.00000 1.91763 A22 1.93028 -0.00000 0.00015 -0.00016 -0.00001 1.93027 A23 1.87238 0.00000 -0.00001 0.00003 0.00002 1.87240 A24 1.91123 0.00001 -0.00003 0.00011 0.00008 1.91131 A25 1.90197 -0.00003 -0.00002 -0.00012 -0.00014 1.90184 A26 1.92987 0.00001 -0.00013 0.00017 0.00004 1.92990 A27 1.93912 -0.00002 0.00003 -0.00011 -0.00008 1.93904 A28 1.91482 -0.00003 0.00026 -0.00049 -0.00023 1.91459 A29 1.88968 0.00003 -0.00018 0.00042 0.00024 1.88991 A30 1.91385 0.00005 -0.00012 0.00037 0.00025 1.91411 A31 1.91004 -0.00002 -0.00002 -0.00007 -0.00009 1.90995 A32 1.89567 -0.00002 0.00003 -0.00012 -0.00009 1.89558 A33 1.91997 0.00003 -0.00005 0.00020 0.00016 1.92013 A34 1.93016 -0.00002 0.00003 -0.00017 -0.00014 1.93003 A35 1.92817 -0.00001 0.00003 -0.00006 -0.00004 1.92813 A36 1.89813 -0.00000 -0.00002 0.00002 0.00001 1.89813 A37 1.89368 -0.00000 -0.00002 0.00005 0.00004 1.89372 A38 1.89293 0.00001 0.00002 -0.00004 -0.00002 1.89291 A39 1.98166 0.00001 -0.00005 0.00010 0.00005 1.98171 A40 2.15410 -0.00005 0.00017 -0.00014 0.00004 2.15414 A41 2.14743 0.00004 -0.00013 0.00004 -0.00009 2.14734 A42 1.92651 0.00001 -0.00002 -0.00000 -0.00002 1.92649 A43 2.10904 -0.00000 -0.00003 0.00001 -0.00002 2.10902 A44 2.24733 -0.00001 0.00004 -0.00002 0.00003 2.24735 A45 1.99039 0.00001 -0.00004 0.00012 0.00008 1.99047 A46 2.08360 0.00000 0.00003 -0.00007 -0.00004 2.08356 A47 2.20913 -0.00001 0.00001 -0.00005 -0.00004 2.20909 A48 2.11592 -0.00001 -0.00001 -0.00001 -0.00002 2.11591 A49 2.08940 0.00000 0.00002 -0.00006 -0.00003 2.08937 A50 2.07786 0.00001 -0.00002 0.00007 0.00005 2.07791 A51 2.10714 -0.00001 0.00001 -0.00004 -0.00003 2.10710 A52 2.09731 0.00001 -0.00001 0.00008 0.00006 2.09737 A53 2.07856 -0.00000 0.00000 -0.00003 -0.00003 2.07853 A54 2.08913 -0.00002 0.00002 -0.00008 -0.00006 2.08907 A55 2.10243 -0.00001 0.00001 -0.00007 -0.00006 2.10237 A56 2.09158 0.00002 -0.00003 0.00015 0.00012 2.09170 A57 2.09257 0.00000 0.00003 -0.00007 -0.00004 2.09253 A58 2.09451 -0.00004 0.00001 -0.00010 -0.00009 2.09441 A59 2.09610 0.00004 -0.00004 0.00017 0.00013 2.09624 A60 2.08919 -0.00003 0.00003 -0.00012 -0.00010 2.08910 A61 2.09176 0.00003 -0.00003 0.00014 0.00011 2.09187 A62 2.10223 0.00000 0.00000 -0.00002 -0.00002 2.10221 A63 2.10689 0.00001 -0.00000 0.00001 0.00001 2.10690 A64 2.08200 0.00000 0.00001 0.00001 0.00002 2.08202 A65 2.09426 -0.00001 -0.00001 -0.00001 -0.00003 2.09424 A66 2.09948 0.00001 0.00002 0.00002 0.00004 2.09952 A67 2.13695 -0.00000 -0.00003 0.00004 0.00002 2.13697 A68 2.04608 -0.00001 0.00001 -0.00006 -0.00005 2.04603 A69 2.09392 0.00001 -0.00003 0.00007 0.00004 2.09396 A70 2.08690 0.00000 -0.00000 -0.00000 -0.00000 2.08690 A71 2.10234 -0.00001 0.00003 -0.00006 -0.00003 2.10231 A72 2.07138 0.00000 -0.00002 0.00002 0.00001 2.07139 A73 2.07675 0.00002 -0.00002 0.00007 0.00005 2.07680 A74 2.13506 -0.00002 0.00004 -0.00010 -0.00006 2.13500 A75 2.06385 0.00001 -0.00003 0.00007 0.00004 2.06389 A76 2.09919 -0.00001 0.00003 -0.00005 -0.00002 2.09917 A77 2.12015 -0.00001 0.00000 -0.00002 -0.00002 2.12013 A78 2.08213 -0.00001 0.00001 -0.00004 -0.00003 2.08210 A79 2.11990 -0.00000 -0.00000 -0.00001 -0.00001 2.11990 A80 2.08115 0.00001 -0.00001 0.00005 0.00004 2.08119 A81 2.08373 -0.00001 -0.00002 0.00000 -0.00002 2.08371 A82 2.05406 -0.00001 0.00003 -0.00007 -0.00004 2.05403 A83 2.14534 0.00002 -0.00001 0.00006 0.00006 2.14540 A84 3.14204 -0.00010 -0.00032 -0.00084 -0.00116 3.14088 A85 3.14258 0.00002 0.00012 0.00060 0.00073 3.14331 D1 -0.00062 0.00005 0.00051 0.00078 0.00129 0.00067 D2 3.14034 0.00003 0.00013 0.00084 0.00097 3.14131 D3 0.00874 -0.00005 -0.00047 -0.00083 -0.00130 0.00744 D4 -3.10852 -0.00002 -0.00022 -0.00022 -0.00044 -3.10895 D5 1.26409 0.00001 0.00091 -0.00023 0.00068 1.26477 D6 -0.84785 -0.00000 0.00083 -0.00024 0.00059 -0.84726 D7 -2.95388 -0.00002 0.00090 -0.00037 0.00053 -2.95335 D8 0.00917 0.00000 -0.00015 0.00016 0.00001 0.00918 D9 3.05988 -0.00000 0.00031 0.00002 0.00034 3.06022 D10 -0.01110 0.00000 0.00016 -0.00009 0.00007 -0.01103 D11 3.13707 0.00000 -0.00008 0.00015 0.00007 3.13713 D12 -3.05216 0.00001 -0.00039 0.00008 -0.00030 -3.05246 D13 0.09600 0.00001 -0.00063 0.00033 -0.00030 0.09570 D14 -1.56641 -0.00000 0.00027 0.00041 0.00069 -1.56572 D15 2.57680 0.00000 0.00047 0.00030 0.00077 2.57757 D16 0.52696 0.00001 0.00041 0.00044 0.00085 0.52781 D17 1.46488 -0.00000 0.00085 0.00025 0.00110 1.46598 D18 -0.67509 0.00000 0.00105 0.00014 0.00118 -0.67390 D19 -2.72493 0.00001 0.00099 0.00027 0.00126 -2.72367 D20 -0.00464 -0.00000 0.00010 -0.00018 -0.00008 -0.00472 D21 3.12914 0.00000 0.00004 0.00004 0.00008 3.12922 D22 -0.00169 0.00000 -0.00001 0.00013 0.00012 -0.00157 D23 -3.13532 -0.00000 0.00006 -0.00010 -0.00004 -3.13536 D24 0.00756 -0.00000 -0.00009 -0.00002 -0.00011 0.00745 D25 -3.14092 -0.00001 0.00016 -0.00027 -0.00011 -3.14103 D26 -0.00777 -0.00003 -0.00040 -0.00050 -0.00090 -0.00867 D27 3.13446 -0.00002 -0.00002 -0.00056 -0.00058 3.13387 D28 0.01490 -0.00000 0.00002 -0.00016 -0.00014 0.01477 D29 -3.13875 0.00001 0.00009 0.00017 0.00027 -3.13848 D30 0.92957 0.00000 0.00109 -0.00020 0.00089 0.93046 D31 3.05292 0.00001 0.00128 -0.00035 0.00093 3.05385 D32 -1.11727 0.00001 0.00110 -0.00015 0.00094 -1.11633 D33 3.05277 -0.00000 0.00079 0.00002 0.00081 3.05358 D34 -1.10706 0.00000 0.00098 -0.00014 0.00085 -1.10621 D35 1.00593 0.00001 0.00080 0.00006 0.00086 1.00679 D36 -1.13177 -0.00000 0.00089 -0.00023 0.00066 -1.13111 D37 0.99158 0.00000 0.00108 -0.00038 0.00070 0.99228 D38 3.10457 0.00001 0.00090 -0.00019 0.00071 3.10528 D39 -1.03562 -0.00002 0.00020 0.00001 0.00021 -1.03541 D40 1.08350 0.00002 0.00025 0.00008 0.00033 1.08382 D41 -3.13355 -0.00000 0.00033 -0.00010 0.00022 -3.13332 D42 3.13183 -0.00003 0.00009 0.00008 0.00017 3.13200 D43 -1.03223 0.00001 0.00013 0.00015 0.00028 -1.03195 D44 1.03391 -0.00001 0.00021 -0.00003 0.00018 1.03409 D45 1.03581 -0.00001 0.00021 0.00005 0.00026 1.03607 D46 -3.12825 0.00003 0.00025 0.00012 0.00037 -3.12788 D47 -1.06211 0.00001 0.00033 -0.00006 0.00027 -1.06184 D48 -0.03666 0.00000 0.00008 0.00009 0.00018 -0.03648 D49 -3.13780 0.00000 0.00000 -0.00001 -0.00001 -3.13780 D50 2.03867 -0.00001 0.00010 0.00002 0.00012 2.03879 D51 -1.06246 -0.00001 0.00002 -0.00009 -0.00007 -1.06253 D52 -2.14295 0.00000 -0.00002 0.00017 0.00015 -2.14280 D53 1.03909 -0.00000 -0.00010 0.00007 -0.00003 1.03906 D54 1.00328 -0.00000 -0.00008 0.00048 0.00040 1.00369 D55 3.10033 -0.00000 -0.00011 0.00054 0.00042 3.10076 D56 -1.08697 -0.00001 -0.00005 0.00033 0.00028 -1.08669 D57 -1.11640 0.00001 -0.00035 0.00092 0.00057 -1.11583 D58 0.98064 0.00001 -0.00038 0.00097 0.00059 0.98124 D59 3.07652 -0.00000 -0.00031 0.00077 0.00045 3.07697 D60 3.08909 0.00001 -0.00030 0.00089 0.00059 3.08968 D61 -1.09705 0.00001 -0.00033 0.00094 0.00061 -1.09644 D62 0.99883 -0.00000 -0.00027 0.00073 0.00047 0.99930 D63 2.33987 0.00001 -0.00095 0.00004 -0.00092 2.33895 D64 -0.80242 -0.00001 -0.00136 0.00010 -0.00126 -0.80368 D65 -1.80909 0.00000 -0.00082 -0.00018 -0.00100 -1.81009 D66 1.33181 -0.00002 -0.00123 -0.00012 -0.00135 1.33046 D67 0.27744 0.00000 -0.00090 -0.00012 -0.00102 0.27642 D68 -2.86485 -0.00002 -0.00131 -0.00006 -0.00136 -2.86621 D69 -0.01504 0.00004 0.00036 0.00074 0.00110 -0.01395 D70 3.13963 0.00003 0.00028 0.00038 0.00066 3.14029 D71 3.09975 0.00000 0.00008 0.00007 0.00015 3.09989 D72 -0.02877 -0.00001 -0.00000 -0.00029 -0.00029 -0.02906 D73 2.85347 -0.00000 0.00003 0.00016 0.00019 2.85366 D74 -0.28642 -0.00000 0.00000 0.00026 0.00026 -0.28616 D75 -0.30183 0.00001 0.00011 0.00053 0.00064 -0.30118 D76 2.84147 0.00001 0.00009 0.00063 0.00072 2.84218 D77 3.13171 0.00000 -0.00001 0.00005 0.00004 3.13175 D78 -0.03055 0.00000 -0.00003 0.00016 0.00014 -0.03041 D79 -0.01157 -0.00000 0.00002 -0.00005 -0.00003 -0.01160 D80 3.10936 0.00000 -0.00000 0.00006 0.00006 3.10942 D81 -3.13511 -0.00000 0.00001 -0.00008 -0.00006 -3.13517 D82 -0.00159 -0.00000 -0.00001 -0.00005 -0.00006 -0.00164 D83 0.00815 -0.00000 -0.00001 0.00002 0.00001 0.00816 D84 -3.14152 -0.00000 -0.00003 0.00005 0.00002 -3.14150 D85 0.00690 0.00000 -0.00001 0.00006 0.00005 0.00695 D86 3.13821 0.00000 -0.00001 0.00007 0.00006 3.13827 D87 -3.11425 -0.00000 0.00001 -0.00006 -0.00005 -3.11429 D88 0.01706 -0.00000 0.00001 -0.00004 -0.00004 0.01703 D89 3.13930 -0.00000 0.00000 -0.00003 -0.00003 3.13927 D90 0.00129 -0.00000 0.00000 -0.00004 -0.00003 0.00126 D91 0.00793 -0.00000 0.00000 -0.00004 -0.00004 0.00789 D92 -3.13008 -0.00000 0.00000 -0.00005 -0.00005 -3.13012 D93 3.14052 0.00000 0.00000 0.00000 0.00000 3.14053 D94 0.00230 0.00000 0.00000 0.00002 0.00003 0.00232 D95 -0.00466 0.00000 0.00000 0.00001 0.00001 -0.00465 D96 3.14030 0.00000 0.00000 0.00003 0.00003 3.14033 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13359 0.00000 0.00002 -0.00003 -0.00001 -3.13360 D99 3.13808 -0.00000 0.00000 -0.00002 -0.00002 3.13806 D100 0.00461 -0.00000 0.00002 -0.00005 -0.00003 0.00458 D101 -3.10267 -0.00000 -0.00015 0.00004 -0.00010 -3.10277 D102 0.03086 0.00000 -0.00011 0.00013 0.00001 0.03087 D103 0.00053 0.00000 -0.00007 0.00015 0.00007 0.00060 D104 3.13405 0.00001 -0.00004 0.00023 0.00019 3.13425 D105 -0.02908 -0.00000 0.00002 0.00013 0.00015 -0.02893 D106 3.10109 0.00000 0.00018 -0.00008 0.00010 3.10120 D107 -3.13139 -0.00001 -0.00006 0.00003 -0.00003 -3.13142 D108 -0.00121 -0.00000 0.00010 -0.00018 -0.00008 -0.00129 D109 3.13986 0.00000 0.00002 -0.00003 -0.00001 3.13985 D110 0.00066 -0.00000 0.00001 -0.00005 -0.00005 0.00061 D111 0.00641 -0.00000 -0.00002 -0.00011 -0.00013 0.00627 D112 -3.13280 -0.00001 -0.00003 -0.00014 -0.00017 -3.13296 D113 -3.14037 -0.00000 0.00001 -0.00003 -0.00002 -3.14039 D114 0.00026 -0.00000 0.00002 -0.00003 -0.00001 0.00026 D115 -0.00118 0.00000 0.00003 -0.00001 0.00002 -0.00116 D116 3.13946 0.00000 0.00003 -0.00000 0.00003 3.13949 D117 0.00049 -0.00000 0.00000 -0.00003 -0.00002 0.00047 D118 3.14128 -0.00000 0.00003 -0.00005 -0.00002 3.14126 D119 -3.14013 -0.00000 -0.00000 -0.00003 -0.00003 -3.14016 D120 0.00066 -0.00000 0.00002 -0.00006 -0.00003 0.00063 D121 3.13106 0.00001 0.00009 -0.00009 0.00000 3.13107 D122 0.00071 0.00000 -0.00007 0.00013 0.00005 0.00076 D123 -0.00974 0.00000 0.00007 -0.00006 0.00001 -0.00974 D124 -3.14010 0.00000 -0.00010 0.00015 0.00006 -3.14005 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.006462 0.000006 NO RMS Displacement 0.001343 0.000004 NO Predicted change in Energy=-4.313036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996337 7.978235 6.699752 2 9 0 -2.024740 10.794239 2.825185 3 9 0 2.451325 9.491166 0.043808 4 8 0 1.048795 8.395288 4.494671 5 7 0 1.086001 11.149538 5.102395 6 7 0 2.096930 10.862835 5.948351 7 7 0 2.723414 12.461445 4.473852 8 7 0 -0.528138 7.361992 6.474211 9 7 0 3.815056 4.275241 11.918644 10 6 0 3.051527 11.676561 5.532518 11 6 0 1.478141 12.094734 4.228843 12 6 0 -0.145730 10.401833 5.140679 13 6 0 -0.086084 9.166955 4.198659 14 6 0 -1.387534 8.318112 4.367723 15 6 0 -1.372921 7.095417 3.443080 16 6 0 -1.518202 7.870735 5.795364 17 6 0 -2.201603 7.294702 8.057707 18 6 0 -0.887360 7.037007 7.762188 19 6 0 3.017865 4.747121 11.215367 20 6 0 0.113391 6.455677 8.663468 21 6 0 -0.088416 6.424618 10.051459 22 6 0 0.858862 5.862376 10.892342 23 6 0 2.036727 5.325475 10.351745 24 6 0 2.254234 5.359414 8.967251 25 6 0 1.297584 5.920867 8.135137 26 6 0 0.056029 9.646935 2.763148 27 6 0 1.196375 9.330538 2.025191 28 6 0 1.340128 9.810669 0.731239 29 6 0 0.380417 10.609246 0.125044 30 6 0 -0.762649 10.931575 0.850890 31 6 0 -0.903934 10.449828 2.143177 32 1 0 4.018117 11.708543 6.016635 33 1 0 0.832170 12.479463 3.452564 34 1 0 0.863312 7.954204 5.347470 35 1 0 -2.244189 8.950783 4.120600 36 1 0 -2.739570 7.101134 8.975135 37 1 0 -0.984534 6.860187 10.482356 38 1 0 0.699647 5.843474 11.965586 39 1 0 3.167432 4.943933 8.553495 40 1 0 1.457606 5.942961 7.062524 41 1 0 1.968307 8.715946 2.471520 42 1 0 0.527952 10.967961 -0.887878 43 1 0 -1.545619 11.552301 0.428073 44 1 0 -0.971779 11.059000 4.866085 45 1 0 -0.284901 10.075154 6.172517 46 1 0 -0.491258 6.483464 3.646371 47 1 0 -2.267005 6.485965 3.597761 48 1 0 -1.344194 7.408168 2.396052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887346 0.000000 3 F 8.733131 5.428556 0.000000 4 O 4.625950 4.241317 4.793560 0.000000 5 N 5.410563 3.871516 5.495781 2.820746 0.000000 6 N 5.901432 5.171754 6.072125 3.049682 1.349006 7 N 7.600616 5.295531 5.340588 4.397547 2.190272 8 N 2.553944 5.228338 7.400045 2.733678 4.339680 9 N 9.345805 12.621075 13.041371 8.929857 10.058078 10 C 7.184478 5.820364 5.938192 3.981811 2.079917 11 C 6.562919 3.991455 5.023959 3.733752 1.345460 12 C 4.053455 3.007686 5.792418 2.422899 1.441419 13 C 4.017224 2.879734 4.879175 1.403939 2.474097 14 C 2.853440 2.986078 5.899927 2.440855 3.830808 15 C 3.744431 3.806303 5.649736 2.942825 5.023496 16 C 1.736191 4.198263 7.173794 2.925138 4.244128 17 C 1.715477 6.297406 9.523485 4.946878 5.865318 18 C 2.542138 6.307489 8.760314 4.033644 5.280299 19 C 8.185444 11.506114 12.150336 7.896462 9.060434 20 C 3.980549 7.581574 9.432850 4.692115 5.971561 21 C 4.701454 8.663831 10.770658 6.004555 6.942432 22 C 6.075955 9.885214 11.549664 6.883452 7.844052 23 C 6.760615 10.151453 11.125576 6.686185 7.898054 24 C 6.290331 9.250509 9.835550 5.538373 7.058853 25 C 4.973012 7.936194 8.918954 4.408814 6.048246 26 C 5.253413 2.376921 3.627191 2.355925 2.964917 27 C 6.423323 3.627394 2.350868 2.644770 3.576329 28 C 7.601703 4.083425 1.345140 4.031327 4.578663 29 C 7.845475 3.620741 2.354859 4.943883 5.056065 30 C 6.922483 2.347249 3.613279 4.794917 4.641154 31 C 5.590107 1.356451 4.072364 3.682908 3.634062 32 H 7.973984 6.894739 6.560965 4.702224 3.121799 33 H 6.742608 3.375726 4.813647 4.220593 2.134262 34 H 4.089760 4.771642 5.745682 0.977867 3.212446 35 H 2.857202 2.263755 6.241802 3.360395 4.109575 36 H 2.452061 7.209153 10.603124 6.008419 6.784001 37 H 4.427807 8.671278 11.300021 6.507176 7.185376 38 H 6.778385 10.746129 12.589790 7.902418 8.683718 39 H 7.115855 9.695270 9.674963 5.733630 7.399457 40 H 4.910351 7.322341 7.927144 3.574199 5.575719 41 H 6.562763 4.515396 2.593850 2.245321 3.690845 42 H 8.884324 4.509242 2.597754 5.988469 6.018950 43 H 7.362913 2.559367 4.513480 5.764975 5.379306 44 H 4.117316 2.311731 6.118014 3.363931 2.073281 45 H 3.467987 3.840411 6.737139 2.723208 2.044220 46 H 4.222902 4.648515 5.539271 2.597392 5.136146 47 H 3.518685 4.383696 6.627553 3.929949 5.937633 48 H 4.645039 3.480340 4.927261 3.332418 5.218044 6 7 8 9 10 6 N 0.000000 7 N 2.263225 0.000000 8 N 4.407200 6.370122 0.000000 9 N 9.054985 11.118928 7.617954 0.000000 10 C 1.321485 1.358115 5.684742 9.805362 0.000000 11 C 2.203902 1.321066 5.609427 11.213326 2.085661 12 C 2.427835 3.594253 3.341433 9.958100 3.464235 13 C 3.271542 4.338512 2.937930 9.937098 4.233428 14 C 4.595160 5.837669 2.467796 10.021385 5.686932 15 C 5.701727 6.829108 3.157922 10.329748 6.702863 16 C 4.695237 6.388452 1.303794 8.880641 5.952800 17 C 5.971461 7.987180 2.304880 7.760423 7.291958 18 C 5.180053 7.298998 1.376060 6.856836 6.481645 19 C 8.123517 10.249172 6.472268 1.163092 8.961755 20 C 5.543405 7.773954 2.454753 5.390065 6.759669 21 C 6.427209 8.686736 3.724075 4.831490 7.606773 22 C 7.140060 9.392619 4.867495 3.508757 8.206110 23 C 7.075017 9.270558 5.075550 2.592416 8.036857 24 C 6.279024 8.417221 4.238769 3.510316 7.234599 25 C 5.462970 7.630018 2.858107 4.833289 6.555758 26 C 3.973564 4.238269 4.397068 11.260928 4.556512 27 C 4.306985 4.257977 5.161676 11.414637 4.609421 28 C 5.375692 4.790328 6.516760 12.724946 5.427957 29 C 6.076317 5.275643 7.189023 13.820469 6.124930 30 C 5.845172 5.255378 6.664732 13.702458 6.084455 31 C 4.863652 4.757763 5.332336 12.488160 5.351465 32 H 2.100201 2.150185 6.306371 9.493625 1.081521 33 H 3.231417 2.149455 6.096663 12.160649 3.145855 34 H 3.216055 4.953627 1.885840 8.088751 4.321860 35 H 5.083497 6.093162 3.317917 10.926328 6.121111 36 H 6.833999 8.879115 3.348596 7.720948 8.143890 37 H 6.787770 9.012497 4.065137 5.637458 7.999260 38 H 7.959491 10.198983 5.828255 3.488170 8.996700 39 H 6.554857 8.564673 4.881359 3.491532 7.380245 40 H 5.084809 7.127001 2.510566 5.649846 6.144565 41 H 4.088280 4.313733 4.907847 10.600873 4.394124 42 H 7.014754 5.983201 8.265512 14.819061 6.934842 43 H 6.649586 5.951430 7.426287 14.619359 6.870557 44 H 3.259871 3.971795 4.055953 10.893657 4.124622 45 H 2.518693 4.198787 2.740698 9.136006 3.755777 46 H 5.583612 6.837771 2.961393 9.583897 6.563318 47 H 6.612579 7.834424 3.473478 10.541151 7.679347 48 H 6.032818 6.811630 4.159262 11.274434 6.883238 11 12 13 14 15 11 C 0.000000 12 C 2.516806 0.000000 13 C 3.319578 1.554311 0.000000 14 C 4.742811 2.545866 1.562974 0.000000 15 C 5.808540 3.914106 2.553060 1.533023 0.000000 16 C 5.410565 2.952753 2.506114 1.501791 2.481020 17 C 7.158283 4.731799 4.782572 3.914850 4.692676 18 C 6.607626 4.329478 4.228174 3.662485 4.346708 19 C 10.255227 8.881775 8.854582 8.890992 9.230490 20 C 7.302561 5.296162 5.227364 4.916794 5.465422 21 C 8.276906 6.319596 6.463411 6.130080 6.765397 22 C 9.144835 7.395776 7.524530 7.324451 7.873548 23 C 9.144660 7.595244 7.558026 7.515980 7.904938 24 C 8.271600 6.769673 6.535589 6.570542 6.832746 25 C 7.308102 5.579336 5.286537 5.210570 5.525085 26 C 3.187849 2.502645 1.520286 2.534622 3.002407 27 C 3.546301 3.557413 2.528918 3.631673 3.688829 28 C 4.179621 4.690459 3.804136 4.784547 4.699714 29 C 4.500315 5.047420 4.346512 5.135686 5.141065 30 C 4.217185 4.366178 3.844371 4.425922 4.669902 31 C 3.567912 3.092280 2.557274 3.118764 3.627915 32 H 3.129988 4.451113 5.158408 6.590523 7.547676 33 H 1.080696 2.850012 3.517465 4.804316 5.818115 34 H 4.332820 2.655526 1.921428 2.481661 3.060221 35 H 4.873590 2.747661 2.170309 1.093253 2.158824 36 H 8.077896 5.685567 5.841517 4.953511 5.698367 37 H 8.518901 6.463773 6.753757 6.298943 7.053906 38 H 9.977048 8.250615 8.484577 8.258793 8.859797 39 H 8.525859 7.239684 6.883594 7.046522 7.166591 40 H 6.773070 5.113288 4.580266 4.582370 4.737131 41 H 3.839877 3.799445 2.721570 3.874987 3.838469 42 H 5.324783 6.092442 5.430794 6.189680 6.112865 43 H 4.887045 5.048952 4.694405 5.099590 5.383670 44 H 2.735128 1.090700 2.193114 2.816680 4.230348 45 H 3.311327 1.091228 2.181850 2.749596 4.184787 46 H 5.975295 4.207845 2.769533 2.165547 1.092312 47 H 6.773675 4.713219 3.507877 2.173263 1.093044 48 H 5.769626 4.234539 2.815238 2.171949 1.093118 16 17 18 19 20 16 C 0.000000 17 C 2.432498 0.000000 18 C 2.227434 1.371486 0.000000 19 C 7.727179 6.610887 5.693751 0.000000 20 C 3.590335 2.535765 1.466885 4.226975 0.000000 21 C 4.716979 3.032763 2.500819 3.717211 1.402929 22 C 5.971861 4.410574 3.771858 2.451414 2.423966 23 C 6.314782 5.206141 4.264438 1.429324 2.797652 24 C 5.531624 4.942377 3.759801 2.451951 2.424311 25 C 4.147912 3.760017 2.481700 3.718180 1.402665 26 C 3.850639 6.217898 5.717701 10.208852 6.708293 27 C 4.869718 7.216795 6.520381 10.429999 7.314671 28 C 6.130151 8.517692 7.879666 11.763131 8.699489 29 C 6.576984 8.976646 8.526084 12.818577 9.498849 30 C 5.864079 8.199734 7.934057 12.647614 9.046408 31 C 4.513038 6.827915 6.574261 11.410785 7.713779 32 H 6.740071 7.895118 6.995277 8.745783 7.060115 33 H 5.679202 7.569205 7.151921 11.172622 7.997260 34 H 2.424703 4.144156 3.120411 7.025645 3.715348 35 H 2.120942 4.271444 4.331823 9.782418 5.693978 36 H 3.492130 1.080995 2.214957 6.611208 2.941621 37 H 4.824304 2.747541 2.727641 4.584926 2.162735 38 H 6.862964 5.078861 4.648835 2.671881 3.409174 39 H 6.174837 5.882045 4.631248 2.673326 3.409491 40 H 3.765294 4.025842 2.680546 4.594621 2.152397 41 H 4.890609 7.114321 6.242182 9.659607 6.847609 42 H 7.644951 10.048223 9.606204 13.834271 10.571697 43 H 6.508647 8.761779 8.637733 13.546275 9.825967 44 H 3.365587 5.086144 4.956911 9.801554 6.065336 45 H 2.553965 3.867634 3.481428 8.045280 4.411812 46 H 2.756320 4.800341 4.171720 8.521650 5.053477 47 H 2.703286 4.533151 4.421484 9.432993 5.597195 48 H 3.435049 5.727334 5.398321 10.192598 6.504790 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.411332 1.402809 0.000000 24 C 2.792522 2.430229 1.401886 0.000000 25 C 2.418068 2.792505 2.411260 1.386659 0.000000 26 C 7.970174 9.002846 8.954607 7.855306 6.654570 27 C 8.632268 9.527247 9.277835 8.067285 6.997681 28 C 10.018612 10.911858 10.637497 9.406442 8.363616 29 C 10.782608 11.776943 11.629575 10.452586 9.326504 30 C 10.267314 11.364719 11.381174 10.296887 9.078106 31 C 8.911134 10.034942 10.113707 9.080436 7.826988 32 H 7.814301 8.242031 7.966345 7.220032 6.736954 33 H 9.003002 9.956749 10.011454 9.117518 8.072068 34 H 5.037156 5.926329 5.773204 4.665877 3.477662 35 H 6.797350 8.063726 8.384287 7.524877 6.151508 36 H 2.940198 4.261328 5.278355 5.288830 4.289200 37 H 1.085551 2.135843 3.391227 3.877819 3.405852 38 H 2.150035 1.085153 2.158839 3.411900 3.877610 39 H 3.877741 3.412219 2.158187 1.085242 2.150757 40 H 3.399399 3.877176 3.396416 2.145490 1.084708 41 H 8.181429 8.960133 8.578923 7.317280 6.351291 42 H 11.861323 12.843290 12.666617 11.469935 10.367270 43 H 11.001188 12.151448 12.250952 11.211971 9.959703 44 H 7.010416 8.165288 8.486276 7.727354 6.499009 45 H 5.330217 6.429030 6.739091 6.041187 4.859448 46 H 6.418013 7.396801 7.259041 6.092042 4.864718 47 H 6.811772 7.960580 8.092289 7.109300 5.797707 48 H 7.819821 8.912344 8.891642 7.767029 6.490620 26 27 28 29 30 26 C 0.000000 27 C 1.394660 0.000000 28 C 2.409227 1.387624 0.000000 29 C 2.826811 2.431345 1.387891 0.000000 30 C 2.444844 2.789278 2.385879 1.391886 0.000000 31 C 1.396613 2.382861 2.727253 2.397464 1.386380 32 H 5.525717 5.435877 6.221652 7.010860 7.081266 33 H 3.016770 3.476459 3.845268 3.843720 3.421713 34 H 3.193081 3.611477 4.998340 5.878450 5.632737 35 H 2.760128 4.046286 5.007444 5.059992 4.099939 36 H 7.272225 8.292383 9.588917 10.018247 9.196948 37 H 8.272540 9.076489 10.449578 11.099210 10.458995 38 H 9.978247 10.545985 11.931445 12.767651 12.311115 39 H 8.082523 8.108398 9.392116 10.531002 10.517961 40 H 5.845381 6.076072 7.420117 8.429898 8.270442 41 H 2.146764 1.082965 2.149792 3.407628 3.872153 42 H 3.911242 3.407919 2.149533 1.084645 2.165708 43 H 3.412956 3.873699 3.384188 2.165824 1.084950 44 H 2.733617 3.969779 4.898999 4.950574 4.022657 45 H 3.453028 4.466424 5.684908 6.107359 5.411231 46 H 3.329739 3.685399 4.787720 5.493782 5.260614 47 H 4.010586 4.749692 5.681726 6.005835 5.437999 48 H 2.665982 3.207419 3.968526 4.287034 3.891030 31 32 33 34 35 31 C 0.000000 32 H 6.388633 0.000000 33 H 2.974554 4.161614 0.000000 34 H 4.429311 4.949307 4.906079 0.000000 35 H 2.820216 7.100470 4.728831 3.486394 0.000000 36 H 7.826810 8.697544 8.496031 5.183477 5.218536 37 H 9.079313 8.275007 9.181212 5.565830 6.813903 38 H 10.966753 8.988954 10.794695 6.948483 8.936741 39 H 9.379929 7.274563 9.394528 4.964805 8.061703 40 H 7.077337 6.394689 7.493253 2.709187 5.604034 41 H 3.371042 5.072002 4.051829 3.173697 4.529871 42 H 3.392058 7.771873 4.606151 6.933597 6.069483 43 H 2.137472 7.887433 3.957405 6.553604 4.570629 44 H 2.791043 5.161853 2.696291 3.638551 2.572811 45 H 4.093796 4.605239 3.798249 2.549024 3.051784 46 H 4.261683 7.297538 6.143373 2.625199 3.063548 47 H 4.436889 8.522267 6.748925 3.875060 2.519764 48 H 3.083742 7.768927 5.618791 3.725870 2.482683 36 37 38 39 40 36 H 0.000000 37 H 2.325924 0.000000 38 H 4.727866 2.463766 0.000000 39 H 6.302695 4.962999 4.305984 0.000000 40 H 4.755599 4.301233 4.962299 2.478821 0.000000 41 H 8.189550 8.737083 9.999894 7.256473 5.387725 42 H 11.086391 12.183746 13.838402 11.506315 9.451126 43 H 9.710338 11.109427 13.066986 11.485027 9.192388 44 H 5.972778 7.012325 8.966509 8.253733 6.074547 45 H 4.767059 5.422196 7.241277 6.626996 4.572030 46 H 5.816540 6.864105 8.428355 6.311579 3.969926 47 H 5.433038 7.013018 8.901366 7.514670 5.115874 48 H 6.732434 8.112826 9.909668 8.021305 5.636744 41 42 43 44 45 41 H 0.000000 42 H 4.293221 0.000000 43 H 4.956638 2.524457 0.000000 44 H 4.457348 5.946896 4.502065 0.000000 45 H 4.541120 7.162892 6.063828 1.773844 0.000000 46 H 3.523309 6.458244 6.096083 4.759636 4.395934 47 H 4.917225 6.929721 6.019558 4.919239 4.841527 48 H 3.562112 5.192423 4.592096 4.423610 4.743058 46 47 48 46 H 0.000000 47 H 1.776414 0.000000 48 H 1.773662 1.773737 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329830 0.0738101 0.0661601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0333999726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9790143464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000145 0.000315 -0.000405 Rot= 1.000000 -0.000012 0.000012 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1451 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898732 A.U. after 7 cycles NFock= 7 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 -0.000014374 0.000027678 0.000009735 2 9 0.000008189 -0.000016656 -0.000007226 3 9 0.000004743 0.000001758 0.000002560 4 8 -0.000014880 -0.000012219 0.000000288 5 7 -0.000006327 0.000036018 -0.000021923 6 7 -0.000001006 0.000005013 0.000013834 7 7 0.000003131 0.000021722 -0.000011877 8 7 -0.000011074 -0.000001028 0.000012909 9 7 0.000029251 0.000003335 0.000021977 10 6 -0.000011675 -0.000027913 0.000014975 11 6 0.000014972 -0.000004630 -0.000006724 12 6 -0.000009217 -0.000023790 0.000015813 13 6 0.000032748 0.000017323 -0.000022222 14 6 -0.000075291 -0.000047076 -0.000018288 15 6 0.000033554 0.000013269 -0.000004561 16 6 0.000056543 0.000000148 -0.000018384 17 6 -0.000006230 -0.000011056 -0.000021714 18 6 0.000002995 0.000003985 0.000003942 19 6 -0.000043756 -0.000008269 -0.000028240 20 6 -0.000003043 0.000005070 0.000005569 21 6 -0.000010076 0.000000063 -0.000009064 22 6 0.000017042 -0.000008607 0.000020460 23 6 0.000001776 0.000013137 0.000005485 24 6 0.000023150 -0.000009388 0.000004159 25 6 0.000001192 0.000002917 -0.000000858 26 6 -0.000014991 0.000009243 0.000021062 27 6 -0.000004229 0.000012601 -0.000010039 28 6 0.000022095 -0.000006639 0.000011313 29 6 -0.000025093 0.000003355 0.000011388 30 6 0.000005564 0.000006564 -0.000021375 31 6 0.000001280 -0.000006626 0.000032558 32 1 -0.000003394 0.000003930 0.000001125 33 1 -0.000012054 -0.000000362 0.000012021 34 1 0.000008206 0.000010917 -0.000000731 35 1 0.000000353 -0.000007897 0.000001745 36 1 0.000001700 -0.000008578 -0.000006142 37 1 0.000001421 -0.000008138 -0.000002848 38 1 -0.000001277 0.000000059 -0.000006385 39 1 -0.000004218 0.000004624 0.000002686 40 1 -0.000004302 0.000001078 0.000003304 41 1 0.000006158 -0.000004476 -0.000003033 42 1 0.000002007 0.000003053 -0.000003072 43 1 0.000005129 -0.000000969 -0.000001461 44 1 0.000003505 -0.000007097 0.000003773 45 1 -0.000002637 0.000013022 -0.000003183 46 1 -0.000005729 -0.000006714 -0.000006123 47 1 -0.000003296 0.000001964 -0.000002145 48 1 0.000001464 0.000006286 0.000004934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075291 RMS 0.000015444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042015 RMS 0.000008742 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= -3.63D-07 DEPred=-4.31D-07 R= 8.42D-01 Trust test= 8.42D-01 RLast= 6.00D-03 DXMaxT set to 6.31D-02 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00324 0.00374 0.00820 0.00978 Eigenvalues --- 0.01141 0.01200 0.01310 0.01607 0.01671 Eigenvalues --- 0.01777 0.01802 0.01897 0.02052 0.02066 Eigenvalues --- 0.02126 0.02133 0.02157 0.02170 0.02172 Eigenvalues --- 0.02181 0.02185 0.02201 0.02204 0.02208 Eigenvalues --- 0.02217 0.02230 0.02234 0.02244 0.02246 Eigenvalues --- 0.02299 0.02366 0.02460 0.02511 0.02542 Eigenvalues --- 0.02996 0.04312 0.04555 0.04888 0.05067 Eigenvalues --- 0.05467 0.05547 0.05623 0.05646 0.05962 Eigenvalues --- 0.06790 0.08188 0.08372 0.09425 0.12604 Eigenvalues --- 0.15601 0.15800 0.15972 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16027 0.16135 0.16284 0.16812 Eigenvalues --- 0.18869 0.19464 0.21302 0.22035 0.22125 Eigenvalues --- 0.22457 0.22880 0.23299 0.23536 0.23752 Eigenvalues --- 0.24137 0.24437 0.24679 0.24968 0.24980 Eigenvalues --- 0.24999 0.25064 0.25173 0.25698 0.25883 Eigenvalues --- 0.26525 0.28120 0.29172 0.30128 0.30613 Eigenvalues --- 0.31112 0.33157 0.33964 0.34443 0.34501 Eigenvalues --- 0.34530 0.34606 0.34740 0.34991 0.35280 Eigenvalues --- 0.35359 0.35389 0.35396 0.35428 0.35433 Eigenvalues --- 0.35646 0.35880 0.35916 0.36046 0.36465 Eigenvalues --- 0.39660 0.40988 0.41510 0.41742 0.42323 Eigenvalues --- 0.42915 0.43522 0.44604 0.45372 0.46058 Eigenvalues --- 0.46554 0.46782 0.46900 0.47093 0.47430 Eigenvalues --- 0.47768 0.47836 0.48917 0.49751 0.52357 Eigenvalues --- 0.52704 0.53634 0.54245 0.56106 0.59630 Eigenvalues --- 0.63913 0.65564 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.97571276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03788 0.14395 -0.05329 -0.15046 -0.04845 RFO-DIIS coefs: -0.00731 0.03139 0.01918 0.01054 0.01657 Iteration 1 RMS(Cart)= 0.00064609 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28093 0.00001 0.00008 -0.00001 0.00006 3.28099 R2 3.24178 -0.00000 -0.00004 0.00002 -0.00002 3.24177 R3 2.56332 -0.00001 -0.00001 -0.00001 -0.00002 2.56330 R4 2.54195 0.00000 -0.00002 0.00000 -0.00002 2.54193 R5 2.65306 -0.00001 -0.00001 -0.00001 -0.00002 2.65304 R6 1.84790 -0.00001 -0.00005 0.00001 -0.00004 1.84786 R7 2.54925 0.00000 0.00007 -0.00008 -0.00001 2.54924 R8 2.54255 -0.00000 -0.00003 0.00004 0.00001 2.54257 R9 2.72389 0.00001 0.00008 -0.00005 0.00002 2.72391 R10 2.49724 -0.00001 0.00001 -0.00003 -0.00002 2.49722 R11 2.56646 0.00002 0.00002 0.00003 0.00005 2.56651 R12 2.49645 0.00001 0.00009 -0.00010 -0.00001 2.49644 R13 2.46381 0.00001 0.00002 -0.00000 0.00002 2.46383 R14 2.60038 0.00001 0.00003 -0.00002 0.00001 2.60039 R15 2.19793 0.00003 0.00002 0.00001 0.00003 2.19795 R16 2.04378 -0.00000 0.00003 -0.00003 -0.00001 2.04377 R17 2.04222 -0.00000 -0.00002 0.00001 -0.00001 2.04221 R18 2.93722 0.00001 0.00016 -0.00010 0.00006 2.93728 R19 2.06113 -0.00001 -0.00005 0.00002 -0.00004 2.06109 R20 2.06212 -0.00001 -0.00005 0.00002 -0.00003 2.06209 R21 2.95359 0.00002 0.00022 -0.00006 0.00016 2.95375 R22 2.87292 -0.00003 0.00009 -0.00015 -0.00006 2.87287 R23 2.89699 -0.00001 -0.00001 -0.00003 -0.00004 2.89695 R24 2.83797 -0.00000 0.00014 -0.00014 -0.00000 2.83797 R25 2.06595 -0.00000 -0.00005 0.00002 -0.00003 2.06592 R26 2.06417 -0.00000 0.00000 -0.00001 -0.00001 2.06416 R27 2.06555 0.00000 -0.00005 0.00004 -0.00001 2.06555 R28 2.06569 -0.00000 0.00003 -0.00003 -0.00001 2.06569 R29 2.59173 0.00000 -0.00001 0.00001 0.00000 2.59173 R30 2.04278 -0.00000 0.00002 -0.00003 -0.00001 2.04278 R31 2.77201 0.00002 -0.00000 0.00005 0.00005 2.77206 R32 2.70103 -0.00001 -0.00008 0.00003 -0.00005 2.70098 R33 2.65115 0.00000 0.00009 -0.00006 0.00003 2.65118 R34 2.65065 0.00000 0.00012 -0.00008 0.00004 2.65070 R35 2.61885 0.00002 -0.00005 0.00007 0.00002 2.61887 R36 2.05139 -0.00001 -0.00001 -0.00001 -0.00002 2.05138 R37 2.65093 -0.00001 0.00011 -0.00009 0.00002 2.65094 R38 2.05064 -0.00001 0.00001 -0.00002 -0.00001 2.05063 R39 2.64918 -0.00000 0.00006 -0.00005 0.00002 2.64920 R40 2.62041 0.00001 -0.00006 0.00007 0.00001 2.62042 R41 2.05081 -0.00001 0.00002 -0.00003 -0.00001 2.05080 R42 2.04980 -0.00000 -0.00000 -0.00001 -0.00001 2.04979 R43 2.63553 0.00001 0.00004 -0.00002 0.00002 2.63555 R44 2.63922 -0.00002 -0.00002 -0.00003 -0.00004 2.63917 R45 2.62223 -0.00001 0.00004 -0.00005 -0.00001 2.62222 R46 2.04651 0.00001 0.00000 0.00001 0.00002 2.04652 R47 2.62273 0.00001 0.00005 -0.00000 0.00005 2.62278 R48 2.63028 -0.00001 -0.00003 -0.00000 -0.00003 2.63025 R49 2.04968 0.00000 0.00002 -0.00000 0.00002 2.04970 R50 2.61988 0.00001 0.00001 0.00002 0.00003 2.61991 R51 2.05026 -0.00000 -0.00000 -0.00001 -0.00001 2.05025 A1 1.56405 -0.00001 0.00008 -0.00010 -0.00002 1.56403 A2 1.85300 0.00000 -0.00022 0.00028 0.00005 1.85305 A3 1.91563 0.00001 -0.00016 0.00019 0.00003 1.91565 A4 2.11002 -0.00003 0.00006 -0.00019 -0.00013 2.10989 A5 2.25326 0.00002 0.00010 -0.00001 0.00009 2.25335 A6 1.78558 -0.00000 0.00031 -0.00034 -0.00003 1.78555 A7 1.78429 -0.00001 0.00022 -0.00026 -0.00003 1.78426 A8 1.96196 0.00000 -0.00003 0.00003 -0.00000 1.96195 A9 2.01157 0.00001 -0.00034 0.00037 0.00004 2.01160 A10 2.12111 -0.00000 0.00017 -0.00018 -0.00002 2.12109 A11 2.15048 -0.00000 0.00017 -0.00019 -0.00002 2.15046 A12 1.92765 0.00000 -0.00004 0.00004 0.00000 1.92765 A13 2.14391 -0.00001 -0.00009 0.00000 -0.00009 2.14382 A14 2.21160 0.00001 0.00013 -0.00004 0.00009 2.21169 A15 1.94253 -0.00001 -0.00007 -0.00003 -0.00010 1.94243 A16 1.90493 0.00001 0.00013 -0.00011 0.00002 1.90495 A17 1.86438 -0.00000 0.00007 -0.00003 0.00004 1.86443 A18 1.93389 0.00000 -0.00002 -0.00002 -0.00004 1.93386 A19 1.91786 0.00001 0.00004 0.00011 0.00015 1.91800 A20 1.89847 -0.00001 -0.00016 0.00009 -0.00007 1.89840 A21 1.91763 0.00000 0.00010 -0.00004 0.00006 1.91768 A22 1.93027 -0.00000 0.00002 -0.00002 -0.00000 1.93027 A23 1.87240 0.00001 -0.00001 0.00002 0.00001 1.87241 A24 1.91131 0.00001 0.00006 0.00000 0.00006 1.91137 A25 1.90184 -0.00001 -0.00011 -0.00004 -0.00015 1.90169 A26 1.92990 -0.00000 -0.00006 0.00008 0.00002 1.92992 A27 1.93904 -0.00001 -0.00011 0.00005 -0.00006 1.93898 A28 1.91459 -0.00002 0.00016 -0.00028 -0.00013 1.91446 A29 1.88991 0.00001 0.00004 0.00002 0.00006 1.88997 A30 1.91411 0.00003 0.00020 0.00004 0.00025 1.91436 A31 1.90995 -0.00001 -0.00015 0.00010 -0.00005 1.90990 A32 1.89558 -0.00000 -0.00014 0.00006 -0.00007 1.89550 A33 1.92013 0.00002 0.00003 0.00013 0.00015 1.92028 A34 1.93003 -0.00001 -0.00008 -0.00000 -0.00008 1.92995 A35 1.92813 -0.00001 0.00001 -0.00011 -0.00010 1.92803 A36 1.89813 -0.00000 0.00003 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0.00059 -1.09585 D62 0.99930 -0.00000 0.00023 0.00022 0.00045 0.99975 D63 2.33895 -0.00000 -0.00049 0.00000 -0.00048 2.33847 D64 -0.80368 -0.00000 -0.00024 -0.00016 -0.00040 -0.80408 D65 -1.81009 -0.00001 -0.00039 -0.00009 -0.00048 -1.81057 D66 1.33046 -0.00000 -0.00014 -0.00025 -0.00039 1.33007 D67 0.27642 -0.00000 -0.00054 0.00010 -0.00044 0.27599 D68 -2.86621 0.00000 -0.00029 -0.00006 -0.00035 -2.86656 D69 -0.01395 -0.00001 -0.00013 -0.00007 -0.00020 -0.01415 D70 3.14029 -0.00001 -0.00006 -0.00012 -0.00019 3.14010 D71 3.09989 -0.00000 -0.00008 -0.00002 -0.00010 3.09980 D72 -0.02906 -0.00000 -0.00002 -0.00007 -0.00008 -0.02914 D73 2.85366 0.00001 0.00009 0.00026 0.00035 2.85401 D74 -0.28616 0.00001 0.00010 0.00027 0.00037 -0.28579 D75 -0.30118 0.00000 0.00002 0.00031 0.00034 -0.30085 D76 2.84218 0.00000 0.00003 0.00032 0.00035 2.84254 D77 3.13175 0.00000 -0.00002 0.00009 0.00007 3.13182 D78 -0.03041 0.00000 0.00005 0.00005 0.00010 -0.03031 D79 -0.01160 0.00000 -0.00003 0.00008 0.00005 -0.01155 D80 3.10942 0.00000 0.00004 0.00005 0.00008 3.10950 D81 -3.13517 -0.00000 0.00000 -0.00006 -0.00006 -3.13523 D82 -0.00164 -0.00000 -0.00002 -0.00003 -0.00006 -0.00170 D83 0.00816 -0.00000 0.00001 -0.00005 -0.00004 0.00812 D84 -3.14150 -0.00000 -0.00001 -0.00003 -0.00004 -3.14154 D85 0.00695 -0.00000 0.00003 -0.00006 -0.00003 0.00691 D86 3.13827 -0.00000 0.00006 -0.00006 -0.00001 3.13826 D87 -3.11429 -0.00000 -0.00004 -0.00003 -0.00007 -3.11436 D88 0.01703 -0.00000 -0.00001 -0.00003 -0.00004 0.01699 D89 3.13927 0.00000 0.00003 -0.00000 0.00003 3.13930 D90 0.00126 0.00000 -0.00001 0.00001 0.00001 0.00127 D91 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D92 -3.13012 -0.00000 -0.00004 0.00002 -0.00002 -3.13015 D93 3.14053 -0.00000 -0.00005 0.00003 -0.00002 3.14051 D94 0.00232 -0.00000 -0.00001 -0.00000 -0.00001 0.00232 D95 -0.00465 0.00000 -0.00001 0.00001 0.00000 -0.00465 D96 3.14033 0.00000 0.00004 -0.00002 0.00002 3.14035 D97 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00011 D98 -3.13360 0.00000 0.00003 -0.00002 0.00001 -3.13359 D99 3.13806 0.00000 -0.00004 0.00004 -0.00000 3.13806 D100 0.00458 0.00000 -0.00002 0.00002 0.00000 0.00458 D101 -3.10277 0.00000 -0.00010 0.00014 0.00005 -3.10273 D102 0.03087 0.00000 -0.00008 0.00018 0.00010 0.03098 D103 0.00060 0.00000 0.00017 -0.00013 0.00004 0.00064 D104 3.13425 0.00000 0.00019 -0.00009 0.00010 3.13435 D105 -0.02893 -0.00001 0.00014 -0.00031 -0.00017 -0.02910 D106 3.10120 0.00000 0.00004 -0.00006 -0.00001 3.10118 D107 -3.13142 -0.00001 -0.00013 -0.00004 -0.00017 -3.13159 D108 -0.00129 -0.00000 -0.00023 0.00022 -0.00001 -0.00131 D109 3.13985 -0.00000 -0.00008 0.00008 -0.00000 3.13985 D110 0.00061 -0.00000 0.00000 -0.00007 -0.00007 0.00054 D111 0.00627 -0.00000 -0.00010 0.00003 -0.00006 0.00621 D112 -3.13296 -0.00000 -0.00001 -0.00011 -0.00013 -3.13309 D113 -3.14039 -0.00000 -0.00004 0.00003 -0.00000 -3.14039 D114 0.00026 -0.00000 0.00005 -0.00008 -0.00003 0.00023 D115 -0.00116 0.00000 -0.00012 0.00018 0.00006 -0.00110 D116 3.13949 0.00000 -0.00003 0.00007 0.00004 3.13953 D117 0.00047 -0.00000 0.00006 -0.00009 -0.00003 0.00044 D118 3.14126 0.00000 0.00008 -0.00009 -0.00001 3.14125 D119 -3.14016 0.00000 -0.00003 0.00003 -0.00001 -3.14017 D120 0.00063 0.00000 -0.00002 0.00003 0.00001 0.00064 D121 3.13107 0.00001 0.00002 0.00014 0.00016 3.13123 D122 0.00076 -0.00000 0.00012 -0.00011 0.00001 0.00077 D123 -0.00974 0.00001 0.00000 0.00014 0.00014 -0.00960 D124 -3.14005 -0.00000 0.00010 -0.00012 -0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004008 0.000006 NO RMS Displacement 0.000646 0.000004 NO Predicted change in Energy=-9.731528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995979 7.978958 6.699961 2 9 0 -2.025141 10.793255 2.825314 3 9 0 2.451694 9.492518 0.044072 4 8 0 1.049034 8.395203 4.494606 5 7 0 1.086068 11.149753 5.101810 6 7 0 2.097372 10.863167 5.947349 7 7 0 2.723161 12.461610 4.472313 8 7 0 -0.528001 7.361699 6.474381 9 7 0 3.814928 4.275376 11.919193 10 6 0 3.051784 11.676770 5.530886 11 6 0 1.477770 12.094871 4.227965 12 6 0 -0.145498 10.401785 5.140728 13 6 0 -0.085877 9.166857 4.198724 14 6 0 -1.387363 8.317913 4.367786 15 6 0 -1.372684 7.095353 3.443002 16 6 0 -1.517911 7.870703 5.795488 17 6 0 -2.201501 7.295051 8.057866 18 6 0 -0.887326 7.036951 7.762394 19 6 0 3.017297 4.746427 11.215833 20 6 0 0.113253 6.455411 8.663772 21 6 0 -0.088747 6.424172 10.051746 22 6 0 0.858411 5.861806 10.892697 23 6 0 2.036324 5.324925 10.352162 24 6 0 2.254043 5.358995 8.967696 25 6 0 1.297508 5.920587 8.135534 26 6 0 0.056156 9.647005 2.763291 27 6 0 1.196673 9.331147 2.025346 28 6 0 1.340338 9.811498 0.731471 29 6 0 0.380278 10.609734 0.125327 30 6 0 -0.762948 10.931518 0.851130 31 6 0 -0.904090 10.449555 2.143369 32 1 0 4.018614 11.708783 6.014514 33 1 0 0.831315 12.479523 3.452059 34 1 0 0.863822 7.954345 5.347556 35 1 0 -2.244072 8.950509 4.120730 36 1 0 -2.739528 7.101649 8.975290 37 1 0 -0.984922 6.859662 10.482581 38 1 0 0.699035 5.842779 11.965908 39 1 0 3.167264 4.943518 8.554000 40 1 0 1.457636 5.942796 7.062947 41 1 0 1.968810 8.716742 2.471601 42 1 0 0.527716 10.968622 -0.887557 43 1 0 -1.546143 11.551957 0.428322 44 1 0 -0.971800 11.058702 4.866369 45 1 0 -0.284240 10.075275 6.172662 46 1 0 -0.491303 6.483053 3.646444 47 1 0 -2.267036 6.486193 3.597262 48 1 0 -1.343546 7.408333 2.396057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886275 0.000000 3 F 8.733204 5.428561 0.000000 4 O 4.625903 4.241195 4.793621 0.000000 5 N 5.410280 3.871581 5.494732 2.820924 0.000000 6 N 5.901467 5.171760 6.070659 3.049642 1.349001 7 N 7.600339 5.295506 5.338400 4.397598 2.190277 8 N 2.553980 5.228067 7.400530 2.733986 4.340336 9 N 9.345874 12.620926 13.042065 8.930153 10.058849 10 C 7.184427 5.820299 5.936008 3.981654 2.079878 11 C 6.562464 3.991493 5.022522 3.733959 1.345468 12 C 4.052967 3.007897 5.792070 2.422964 1.441432 13 C 4.016963 2.879612 4.879185 1.403930 2.474044 14 C 2.853344 2.985515 5.900217 2.440919 3.830922 15 C 3.744813 3.805485 5.650220 2.942822 5.023471 16 C 1.736225 4.197681 7.174038 2.925166 4.244298 17 C 1.715468 6.296676 9.523758 4.947033 5.865586 18 C 2.542157 6.307076 8.760785 4.033954 5.280922 19 C 8.185466 11.506133 12.151276 7.896994 9.061650 20 C 3.980587 7.581372 9.433533 4.692593 5.972503 21 C 4.701470 8.663707 10.771356 6.005107 6.943570 22 C 6.075993 9.885177 11.550467 6.884040 7.845290 23 C 6.760661 10.151432 11.126458 6.686727 7.899228 24 C 6.290434 9.250484 9.836470 5.538876 7.059895 25 C 4.973107 7.936078 8.919787 4.409289 6.049163 26 C 5.253121 2.376874 3.627205 2.355900 2.964395 27 C 6.423299 3.627368 2.350864 2.644812 3.575499 28 C 7.601626 4.083439 1.345131 4.031368 4.577711 29 C 7.845119 3.620725 2.354897 4.943883 5.055210 30 C 6.921911 2.347264 3.613307 4.794902 4.640556 31 C 5.589488 1.356441 4.072377 3.682848 3.633645 32 H 7.974080 6.894647 6.558448 4.701950 3.121758 33 H 6.741819 3.375744 4.812713 4.220897 2.134213 34 H 4.089948 4.771501 5.745803 0.977846 3.212541 35 H 2.856870 2.263127 6.242045 3.360461 4.109626 36 H 2.452053 7.208364 10.603381 6.008578 6.784259 37 H 4.427798 8.671156 11.300652 6.507743 7.186556 38 H 6.778392 10.746106 12.590575 7.903020 8.685022 39 H 7.115963 9.695274 9.675966 5.734083 7.400429 40 H 4.910438 7.322172 7.928005 3.574581 5.576425 41 H 6.562963 4.515380 2.593820 2.245423 3.690092 42 H 8.883971 4.509240 2.597789 5.988483 6.018063 43 H 7.362187 2.559421 4.513495 5.764954 5.378828 44 H 4.116331 2.312119 6.117826 3.363956 2.073292 45 H 3.467870 3.840699 6.736806 2.723258 2.044253 46 H 4.223162 4.648092 5.540324 2.597756 5.136563 47 H 3.519438 4.382374 6.627938 3.930123 5.937656 48 H 4.645399 3.479444 4.927424 3.332005 5.217504 6 7 8 9 10 6 N 0.000000 7 N 2.263265 0.000000 8 N 4.408018 6.370826 0.000000 9 N 9.056042 11.120360 7.617900 0.000000 10 C 1.321474 1.358140 5.685498 9.806808 0.000000 11 C 2.203925 1.321061 5.610028 11.214356 2.085649 12 C 2.427752 3.594282 3.341716 9.958185 3.464163 13 C 3.271350 4.338311 2.938143 9.937228 4.233112 14 C 4.595292 5.837599 2.467912 10.021461 5.686893 15 C 5.701707 6.828773 3.158114 10.330024 6.702579 16 C 4.695548 6.388577 1.303802 8.880614 5.953005 17 C 5.972105 7.987604 2.304880 7.760522 7.292605 18 C 5.180998 7.299807 1.376065 6.856854 6.482603 19 C 8.125127 10.251128 6.472260 1.163108 8.963786 20 C 5.544727 7.775242 2.454791 5.390057 6.761104 21 C 6.428831 8.688358 3.724170 4.831497 7.608607 22 C 7.141785 9.394469 4.867580 3.508767 8.208149 23 C 7.076597 9.272359 5.075569 2.592406 8.038768 24 C 6.280362 8.418770 4.238775 3.510260 7.236183 25 C 5.464159 7.631296 2.858097 4.833238 6.557082 26 C 3.972888 4.237414 4.397277 11.261141 4.555581 27 C 4.305862 4.256479 5.162086 11.415090 4.607841 28 C 5.374429 4.788443 6.517147 12.725460 5.426110 29 C 6.075244 5.273977 7.189241 13.820860 6.123364 30 C 5.844446 5.254246 6.664815 13.702670 6.083395 31 C 4.863138 4.757026 5.332350 12.488248 5.350726 32 H 2.100178 2.150194 6.307164 9.495380 1.081518 33 H 3.231405 2.149493 6.097072 12.161510 3.145857 34 H 3.215998 4.953649 1.886302 8.088896 4.321717 35 H 5.083595 6.093017 3.317965 10.926316 6.121040 36 H 6.834694 8.879581 3.348585 7.721092 8.144627 37 H 6.789471 9.014158 4.065279 5.637459 8.001176 38 H 7.961325 10.200980 5.828345 3.488226 8.998910 39 H 6.556031 8.566161 4.881332 3.491476 7.381683 40 H 5.085653 7.127964 2.510468 5.649800 6.145484 41 H 4.087113 4.312301 4.908406 10.601456 4.392474 42 H 7.013621 5.981405 8.265746 14.819519 6.933167 43 H 6.649007 5.950486 7.426284 14.619501 6.869692 44 H 3.259842 3.971923 4.055920 10.893511 4.124660 45 H 2.518653 4.198838 2.741158 9.135897 3.755758 46 H 5.583977 6.837981 2.961518 9.584145 6.563481 47 H 6.612780 7.834117 3.473984 10.541941 7.679247 48 H 6.032202 6.810621 4.159328 11.274546 6.882270 11 12 13 14 15 11 C 0.000000 12 C 2.516878 0.000000 13 C 3.319504 1.554340 0.000000 14 C 4.742778 2.546014 1.563059 0.000000 15 C 5.808307 3.914173 2.553061 1.533002 0.000000 16 C 5.410621 2.952728 2.506071 1.501789 2.481219 17 C 7.158453 4.731663 4.782521 3.914812 4.692951 18 C 6.608209 4.329614 4.228306 3.662549 4.346969 19 C 10.256708 8.882187 8.854926 8.891135 9.230725 20 C 7.303547 5.296476 5.227643 4.916935 5.465708 21 C 8.278117 6.320026 6.463760 6.130257 6.765683 22 C 9.146221 7.396242 7.524914 7.324645 7.873841 23 C 9.146034 7.595650 7.558372 7.516140 7.905204 24 C 8.272827 6.770024 6.535912 6.570708 6.833032 25 C 7.309130 5.579630 5.286824 5.210723 5.525383 26 C 3.187209 2.502512 1.520257 2.534687 3.002419 27 C 3.545238 3.557147 2.528932 3.631930 3.689190 28 C 4.178295 4.690170 3.804141 4.784761 4.700035 29 C 4.499085 5.047171 4.346464 5.135704 5.141081 30 C 4.216304 4.366063 3.844325 4.425799 4.669662 31 C 3.567332 3.092233 2.557199 3.118571 3.627575 32 H 3.129970 4.451020 5.158035 6.590470 7.547351 33 H 1.080690 2.850046 3.517457 4.804174 5.817816 34 H 4.332940 2.655461 1.921440 2.481928 3.060580 35 H 4.873461 2.747838 2.170414 1.093236 2.158758 36 H 8.078054 5.685398 5.841450 4.953457 5.698641 37 H 8.520123 6.464261 6.754132 6.299141 7.054189 38 H 9.978519 8.251113 8.484971 8.258983 8.860073 39 H 8.527064 7.239993 6.883891 7.046670 7.166856 40 H 6.773887 5.113467 4.580477 4.582476 4.737414 41 H 3.838970 3.799199 2.721634 3.875368 3.839023 42 H 5.323496 6.092187 5.430755 6.189702 6.112894 43 H 4.886316 5.048907 4.694359 5.099375 5.383280 44 H 2.735251 1.090682 2.193100 2.816594 4.230227 45 H 3.311388 1.091213 2.181973 2.750051 4.185175 46 H 5.975610 4.208198 2.769872 2.165634 1.092306 47 H 6.773376 4.713286 3.507873 2.173184 1.093040 48 H 5.768825 4.234300 2.814915 2.171859 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.432494 0.000000 18 C 2.227443 1.371487 0.000000 19 C 7.727182 6.610907 5.693752 0.000000 20 C 3.590376 2.535784 1.466910 4.226951 0.000000 21 C 4.717064 3.032773 2.500870 3.717181 1.402944 22 C 5.971944 4.410614 3.771917 2.451383 2.423992 23 C 6.314812 5.206184 4.264464 1.429299 2.797653 24 C 5.531655 4.942467 3.759851 2.451921 2.424351 25 C 4.147933 3.760086 2.481733 3.718140 1.402687 26 C 3.850604 6.217815 5.717830 10.209284 6.708592 27 C 4.869890 7.216964 6.520745 10.430694 7.315214 28 C 6.130296 8.517816 7.880005 11.763884 8.700025 29 C 6.576939 8.976518 8.526218 12.819187 9.499197 30 C 5.863892 8.199413 7.934022 12.648030 9.046581 31 C 4.512785 6.827550 6.574161 11.411071 7.713872 32 H 6.740322 7.895958 6.996381 8.748185 7.061751 33 H 5.679062 7.569027 7.152224 11.173874 7.997968 34 H 2.424931 4.144473 3.120829 7.026013 3.715837 35 H 2.120874 4.271229 4.331765 9.782474 5.694008 36 H 3.492125 1.080992 2.214939 6.611212 2.941602 37 H 4.824430 2.747521 2.727705 4.584886 2.162747 38 H 6.863047 5.078877 4.648883 2.671879 3.409188 39 H 6.174841 5.882133 4.631284 2.673329 3.409524 40 H 3.765256 4.025884 2.680531 4.594595 2.152390 41 H 4.890933 7.114707 6.242732 9.660451 6.848335 42 H 7.644918 10.048101 9.606354 13.834947 10.572073 43 H 6.508371 8.761317 8.637589 13.546608 9.826037 44 H 3.365240 5.085556 4.956670 9.801704 6.065302 45 H 2.554280 3.867755 3.481720 8.045516 4.412147 46 H 2.756426 4.800496 4.171892 8.521842 5.053694 47 H 2.703747 4.533821 4.422133 9.433641 5.597878 48 H 3.435159 5.727565 5.398485 10.192700 6.504965 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.411332 1.402818 0.000000 24 C 2.792567 2.430275 1.401895 0.000000 25 C 2.418092 2.792527 2.411245 1.386664 0.000000 26 C 7.970522 9.003254 8.955021 7.855723 6.654934 27 C 8.632838 9.527889 9.278507 8.067977 6.998321 28 C 10.019170 10.912508 10.638205 9.407180 8.364279 29 C 10.782982 11.777423 11.630127 10.453169 9.326995 30 C 10.267523 11.365027 11.381538 10.297276 9.078406 31 C 8.911280 10.035168 10.113958 9.080696 7.827173 32 H 7.816442 8.244434 7.968582 7.221828 6.738424 33 H 9.003869 9.957811 10.012579 9.118570 8.072913 34 H 5.037680 5.926832 5.773620 4.666259 3.478086 35 H 6.797408 8.063810 8.384355 7.524965 6.151575 36 H 2.940130 4.261317 5.278379 5.288917 4.289260 37 H 1.085541 2.135834 3.391217 3.877857 3.405874 38 H 2.150032 1.085147 2.158863 3.411945 3.877626 39 H 3.877781 3.412266 2.158213 1.085236 2.150759 40 H 3.399403 3.877192 3.396408 2.145497 1.084702 41 H 8.182176 8.960943 8.579757 7.318133 6.352108 42 H 11.861719 12.843804 12.667221 11.470577 10.367807 43 H 11.001293 12.151660 12.251228 11.212274 9.959910 44 H 7.010476 8.165416 8.486397 7.727458 6.499033 45 H 5.330672 6.429440 6.739366 6.041390 4.859653 46 H 6.418209 7.397017 7.259257 6.092303 4.864992 47 H 6.812426 7.961259 8.092968 7.110013 5.798431 48 H 7.820016 8.912533 8.891778 7.767166 6.490774 26 27 28 29 30 26 C 0.000000 27 C 1.394672 0.000000 28 C 2.409247 1.387619 0.000000 29 C 2.826793 2.431329 1.387915 0.000000 30 C 2.444844 2.789281 2.385912 1.391869 0.000000 31 C 1.396590 2.382850 2.727276 2.397447 1.386395 32 H 5.524713 5.434148 6.219597 7.009132 7.080113 33 H 3.016361 3.475812 3.844355 3.842746 3.420939 34 H 3.193094 3.611572 4.998432 5.878485 5.632742 35 H 2.760217 4.046511 5.007631 5.059988 4.099806 36 H 7.272112 8.292530 9.589011 10.018068 9.196561 37 H 8.272881 9.077027 10.450087 11.099528 10.459165 38 H 9.978657 10.546617 11.932081 12.768117 12.311415 39 H 8.082951 8.109121 9.392914 10.531658 10.518408 40 H 5.845712 6.076713 7.420794 8.430396 8.270731 41 H 2.146792 1.082973 2.149771 3.407617 3.872165 42 H 3.911231 3.407907 2.149545 1.084653 2.165692 43 H 3.412958 3.873697 3.384210 2.165800 1.084945 44 H 2.733591 3.969652 4.898865 4.950472 4.022678 45 H 3.452984 4.466213 5.684663 6.107167 5.411193 46 H 3.330205 3.686307 4.788582 5.494307 5.260838 47 H 4.010419 4.749944 5.681862 6.005513 5.437319 48 H 2.665648 3.207391 3.968536 4.286811 3.890595 31 32 33 34 35 31 C 0.000000 32 H 6.387835 0.000000 33 H 2.974066 4.161621 0.000000 34 H 4.429267 4.949076 4.906241 0.000000 35 H 2.820044 7.100404 4.728538 3.486611 0.000000 36 H 7.826395 8.698526 8.495795 5.183790 5.218287 37 H 9.079445 8.277257 9.182037 5.566388 6.813975 38 H 10.966981 8.991590 10.795809 6.948989 8.936817 39 H 9.380222 7.276166 9.395628 4.965099 8.061788 40 H 7.077490 6.395656 7.493970 2.709521 5.604072 41 H 3.371043 5.070132 4.051385 3.173856 4.530193 42 H 3.392051 7.769993 4.605135 6.933647 6.069474 43 H 2.137500 7.886486 3.956725 6.553595 4.570395 44 H 2.791124 5.161887 2.696336 3.638418 2.572768 45 H 4.093837 4.605205 3.798230 2.548959 3.052289 46 H 4.261780 7.297627 6.143676 2.625804 3.063574 47 H 4.436177 8.522203 6.748397 3.875728 2.519404 48 H 3.083181 7.767873 5.618018 3.725849 2.482690 36 37 38 39 40 36 H 0.000000 37 H 2.325752 0.000000 38 H 4.727818 2.463741 0.000000 39 H 6.302793 4.963031 4.306035 0.000000 40 H 4.755647 4.301236 4.962309 2.478836 0.000000 41 H 8.189929 8.737796 10.000693 7.257348 5.388555 42 H 11.086212 12.184074 13.838901 11.507045 9.451676 43 H 9.709792 11.109488 13.067189 11.485396 9.192584 44 H 5.972132 7.012414 8.966660 8.253844 6.074504 45 H 4.767139 5.422779 7.241723 6.627109 4.572102 46 H 5.816681 6.864275 8.428543 6.311845 3.970230 47 H 5.433711 7.013623 8.902010 7.515365 5.116584 48 H 6.732691 8.113046 9.909851 8.021407 5.636867 41 42 43 44 45 41 H 0.000000 42 H 4.293210 0.000000 43 H 4.956645 2.524423 0.000000 44 H 4.457228 5.946791 4.502158 0.000000 45 H 4.540892 7.162683 6.063862 1.773772 0.000000 46 H 3.524454 6.458784 6.096129 4.759796 4.396443 47 H 4.917809 6.929387 6.018623 4.918954 4.842073 48 H 3.562210 5.192244 4.591584 4.423328 4.743148 46 47 48 46 H 0.000000 47 H 1.776417 0.000000 48 H 1.773676 1.773716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330197 0.0738040 0.0661535 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0342098787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.9798215759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000127 0.000038 0.000088 Rot= 1.000000 0.000002 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3111 1504. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898738 A.U. after 7 cycles NFock= 7 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 -0.000006489 0.000003207 0.000003276 2 9 0.000006465 0.000003804 -0.000006117 3 9 0.000004510 0.000003425 -0.000000393 4 8 -0.000017000 -0.000006561 0.000003758 5 7 -0.000027108 0.000028438 0.000005303 6 7 0.000014474 0.000001384 -0.000012120 7 7 0.000002947 -0.000000087 0.000001040 8 7 -0.000012131 0.000009054 -0.000007034 9 7 -0.000016105 -0.000020838 -0.000000389 10 6 0.000003224 0.000000325 0.000021749 11 6 0.000001042 -0.000012834 0.000003635 12 6 -0.000000197 -0.000024331 -0.000009498 13 6 -0.000001617 0.000017252 -0.000012352 14 6 -0.000009987 -0.000019967 0.000000932 15 6 0.000016708 0.000008882 0.000008194 16 6 0.000041385 -0.000011105 -0.000010398 17 6 -0.000004385 0.000000694 -0.000009554 18 6 0.000006278 -0.000006339 0.000004324 19 6 0.000035247 0.000043398 0.000006731 20 6 0.000002974 -0.000000483 0.000001088 21 6 0.000000597 -0.000000707 -0.000018293 22 6 0.000012221 -0.000009986 -0.000005090 23 6 -0.000022639 -0.000015086 0.000001518 24 6 0.000000047 -0.000003315 0.000008500 25 6 -0.000009680 0.000010889 0.000007040 26 6 -0.000005185 -0.000007739 0.000002542 27 6 0.000002900 0.000005566 -0.000001993 28 6 -0.000003829 -0.000000091 0.000013579 29 6 0.000003324 0.000002046 -0.000000673 30 6 0.000004350 0.000000866 -0.000005172 31 6 -0.000010479 -0.000006372 0.000013070 32 1 -0.000000841 0.000006089 0.000001748 33 1 -0.000005787 0.000003912 0.000002952 34 1 0.000000134 0.000002620 -0.000000909 35 1 0.000001679 -0.000001749 -0.000000743 36 1 0.000000188 -0.000003741 -0.000002518 37 1 -0.000002455 -0.000002882 -0.000001267 38 1 0.000000518 -0.000002642 -0.000002500 39 1 -0.000001663 0.000002036 0.000004019 40 1 -0.000001691 0.000002089 -0.000000952 41 1 0.000002676 0.000001689 -0.000001144 42 1 0.000001061 0.000001845 0.000001339 43 1 0.000001064 -0.000000663 -0.000001380 44 1 -0.000007701 0.000002784 -0.000006309 45 1 0.000002059 0.000000269 0.000003720 46 1 -0.000000999 -0.000000835 -0.000002650 47 1 -0.000002941 -0.000006210 -0.000002207 48 1 0.000002837 0.000001998 0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043398 RMS 0.000009978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048483 RMS 0.000006286 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= -6.16D-08 DEPred=-9.73D-08 R= 6.33D-01 Trust test= 6.33D-01 RLast= 3.13D-03 DXMaxT set to 6.31D-02 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00296 0.00364 0.00809 0.00952 Eigenvalues --- 0.01119 0.01168 0.01308 0.01608 0.01647 Eigenvalues --- 0.01801 0.01877 0.02014 0.02050 0.02067 Eigenvalues --- 0.02125 0.02136 0.02164 0.02170 0.02171 Eigenvalues --- 0.02180 0.02195 0.02201 0.02204 0.02217 Eigenvalues --- 0.02225 0.02232 0.02243 0.02246 0.02261 Eigenvalues --- 0.02365 0.02446 0.02491 0.02537 0.02733 Eigenvalues --- 0.03462 0.04515 0.04677 0.04866 0.05136 Eigenvalues --- 0.05473 0.05569 0.05643 0.05721 0.06007 Eigenvalues --- 0.06837 0.08400 0.08435 0.09401 0.12392 Eigenvalues --- 0.14552 0.15683 0.15971 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16012 0.16027 0.16132 0.16281 0.16554 Eigenvalues --- 0.18796 0.19265 0.20840 0.22024 0.22408 Eigenvalues --- 0.22570 0.22861 0.23290 0.23523 0.23706 Eigenvalues --- 0.24422 0.24563 0.24713 0.24977 0.24984 Eigenvalues --- 0.25006 0.25121 0.25375 0.25880 0.26110 Eigenvalues --- 0.26566 0.28139 0.29133 0.30137 0.30546 Eigenvalues --- 0.31236 0.33094 0.34056 0.34427 0.34501 Eigenvalues --- 0.34538 0.34618 0.34773 0.35056 0.35272 Eigenvalues --- 0.35359 0.35386 0.35405 0.35429 0.35447 Eigenvalues --- 0.35639 0.35881 0.35923 0.36054 0.36466 Eigenvalues --- 0.39529 0.41059 0.41460 0.41659 0.42324 Eigenvalues --- 0.42995 0.43574 0.44646 0.45373 0.46259 Eigenvalues --- 0.46559 0.46791 0.46935 0.47156 0.47329 Eigenvalues --- 0.47786 0.47838 0.49237 0.49962 0.52300 Eigenvalues --- 0.52908 0.53604 0.54197 0.56147 0.59776 Eigenvalues --- 0.64005 0.66356 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.12418664D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99443 0.31643 -0.22307 -0.08551 -0.08845 RFO-DIIS coefs: 0.04986 0.04311 -0.00841 -0.00251 0.00411 Iteration 1 RMS(Cart)= 0.00044242 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28099 0.00001 0.00005 -0.00001 0.00004 3.28103 R2 3.24177 -0.00000 -0.00002 0.00001 -0.00001 3.24176 R3 2.56330 -0.00001 -0.00001 -0.00000 -0.00001 2.56329 R4 2.54193 0.00000 -0.00002 0.00000 -0.00001 2.54191 R5 2.65304 -0.00001 0.00002 -0.00005 -0.00003 2.65301 R6 1.84786 -0.00000 -0.00004 0.00002 -0.00002 1.84784 R7 2.54924 0.00002 -0.00004 0.00005 0.00002 2.54926 R8 2.54257 -0.00001 0.00004 -0.00004 0.00000 2.54257 R9 2.72391 0.00001 0.00004 -0.00003 0.00001 2.72392 R10 2.49722 -0.00000 -0.00001 0.00000 -0.00001 2.49721 R11 2.56651 0.00000 0.00003 -0.00001 0.00002 2.56653 R12 2.49644 0.00001 -0.00004 0.00004 0.00000 2.49645 R13 2.46383 -0.00001 0.00000 -0.00001 -0.00001 2.46382 R14 2.60039 0.00000 -0.00000 0.00001 0.00001 2.60039 R15 2.19795 -0.00000 0.00002 -0.00001 0.00001 2.19796 R16 2.04377 0.00000 -0.00001 0.00001 0.00000 2.04377 R17 2.04221 0.00000 -0.00002 0.00002 0.00000 2.04221 R18 2.93728 -0.00000 0.00008 -0.00007 0.00001 2.93729 R19 2.06109 0.00001 -0.00003 0.00004 0.00000 2.06109 R20 2.06209 0.00000 -0.00003 0.00002 -0.00000 2.06209 R21 2.95375 -0.00001 0.00012 -0.00009 0.00003 2.95379 R22 2.87287 -0.00001 0.00004 -0.00008 -0.00004 2.87283 R23 2.89695 -0.00001 0.00000 -0.00004 -0.00004 2.89692 R24 2.83797 -0.00002 -0.00002 -0.00000 -0.00002 2.83795 R25 2.06592 -0.00000 -0.00004 0.00003 -0.00001 2.06591 R26 2.06416 -0.00000 0.00000 -0.00001 -0.00001 2.06415 R27 2.06555 0.00001 -0.00002 0.00003 0.00001 2.06556 R28 2.06569 -0.00000 0.00000 -0.00001 -0.00000 2.06568 R29 2.59173 0.00000 0.00001 -0.00001 0.00000 2.59174 R30 2.04278 -0.00000 0.00000 -0.00001 -0.00000 2.04278 R31 2.77206 -0.00000 0.00002 -0.00001 0.00001 2.77207 R32 2.70098 0.00001 -0.00005 0.00004 -0.00000 2.70098 R33 2.65118 -0.00001 0.00005 -0.00005 -0.00001 2.65117 R34 2.65070 -0.00002 0.00006 -0.00007 -0.00001 2.65069 R35 2.61887 0.00001 -0.00001 0.00003 0.00002 2.61888 R36 2.05138 0.00000 -0.00001 0.00001 -0.00000 2.05137 R37 2.65094 -0.00002 0.00005 -0.00007 -0.00001 2.65093 R38 2.05063 -0.00000 0.00000 -0.00001 -0.00001 2.05062 R39 2.64920 -0.00001 0.00003 -0.00004 -0.00001 2.64919 R40 2.62042 0.00001 -0.00002 0.00003 0.00001 2.62043 R41 2.05080 -0.00000 0.00001 -0.00002 -0.00001 2.05079 R42 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R43 2.63555 -0.00000 0.00002 -0.00001 0.00001 2.63555 R44 2.63917 0.00000 -0.00000 -0.00001 -0.00002 2.63916 R45 2.62222 -0.00001 0.00001 -0.00002 -0.00001 2.62221 R46 2.04652 0.00000 0.00001 -0.00000 0.00001 2.04653 R47 2.62278 -0.00000 0.00003 -0.00002 0.00001 2.62279 R48 2.63025 -0.00000 -0.00003 0.00001 -0.00001 2.63024 R49 2.04970 -0.00000 0.00001 -0.00001 0.00000 2.04970 R50 2.61991 0.00001 0.00001 0.00001 0.00002 2.61992 R51 2.05025 -0.00000 -0.00001 0.00000 -0.00000 2.05025 A1 1.56403 -0.00000 -0.00002 0.00001 -0.00001 1.56402 A2 1.85305 -0.00000 0.00008 -0.00007 0.00001 1.85306 A3 1.91565 -0.00001 0.00007 -0.00009 -0.00002 1.91563 A4 2.10989 -0.00000 -0.00014 0.00007 -0.00007 2.10982 A5 2.25335 0.00002 0.00006 0.00001 0.00007 2.25342 A6 1.78555 0.00001 -0.00012 0.00015 0.00003 1.78558 A7 1.78426 0.00001 -0.00009 0.00010 0.00001 1.78427 A8 1.96195 0.00000 -0.00006 0.00007 0.00001 1.96196 A9 2.01160 -0.00001 0.00014 -0.00016 -0.00002 2.01158 A10 2.12109 0.00001 -0.00008 0.00011 0.00003 2.12112 A11 2.15046 0.00000 -0.00005 0.00005 -0.00000 2.15046 A12 1.92765 0.00000 0.00001 0.00000 0.00001 1.92766 A13 2.14382 -0.00000 -0.00003 -0.00001 -0.00004 2.14378 A14 2.21169 -0.00000 0.00002 0.00001 0.00003 2.21172 A15 1.94243 0.00002 -0.00001 0.00001 0.00000 1.94243 A16 1.90495 -0.00000 0.00009 -0.00006 0.00003 1.90498 A17 1.86443 -0.00001 -0.00001 -0.00004 -0.00004 1.86439 A18 1.93386 -0.00001 0.00002 -0.00004 -0.00002 1.93384 A19 1.91800 -0.00000 -0.00001 0.00006 0.00004 1.91805 A20 1.89840 0.00000 -0.00009 0.00007 -0.00001 1.89839 A21 1.91768 0.00001 -0.00002 0.00005 0.00003 1.91771 A22 1.93027 -0.00002 -0.00006 -0.00003 -0.00009 1.93018 A23 1.87241 0.00000 0.00001 0.00000 0.00001 1.87242 A24 1.91137 -0.00000 0.00004 -0.00002 0.00002 1.91139 A25 1.90169 -0.00000 -0.00002 -0.00000 -0.00002 1.90166 A26 1.92992 0.00001 0.00006 0.00000 0.00006 1.92998 A27 1.93898 0.00000 -0.00004 0.00001 -0.00003 1.93895 A28 1.91446 -0.00002 -0.00019 0.00008 -0.00011 1.91435 A29 1.88997 0.00001 0.00016 -0.00013 0.00003 1.89000 A30 1.91436 0.00001 0.00014 -0.00004 0.00010 1.91446 A31 1.90990 -0.00000 -0.00002 0.00003 0.00001 1.90991 A32 1.89550 0.00000 -0.00005 0.00005 -0.00000 1.89550 A33 1.92028 0.00000 0.00007 -0.00001 0.00006 1.92034 A34 1.92995 0.00000 -0.00006 0.00005 -0.00002 1.92993 A35 1.92803 -0.00001 -0.00002 -0.00004 -0.00006 1.92798 A36 1.89815 -0.00000 0.00001 -0.00000 0.00001 1.89816 A37 1.89375 0.00000 0.00002 -0.00001 0.00001 1.89377 A38 1.89288 0.00000 -0.00002 0.00001 -0.00001 1.89288 A39 1.98171 0.00000 0.00004 -0.00004 -0.00000 1.98170 A40 2.15397 -0.00001 -0.00005 -0.00004 -0.00010 2.15388 A41 2.14751 0.00001 0.00001 0.00008 0.00010 2.14760 A42 1.92652 0.00000 -0.00000 0.00002 0.00002 1.92653 A43 2.10902 -0.00000 0.00000 0.00000 0.00001 2.10903 A44 2.24732 -0.00000 -0.00000 -0.00002 -0.00002 2.24730 A45 1.99046 -0.00000 0.00005 -0.00006 -0.00001 1.99045 A46 2.08357 0.00000 -0.00003 0.00003 0.00001 2.08358 A47 2.20908 0.00000 -0.00002 0.00002 0.00000 2.20909 A48 2.11593 0.00001 -0.00000 0.00002 0.00002 2.11595 A49 2.08936 -0.00000 -0.00002 0.00002 -0.00000 2.08936 A50 2.07789 -0.00001 0.00003 -0.00004 -0.00002 2.07788 A51 2.10711 0.00000 -0.00002 0.00003 0.00001 2.10712 A52 2.09738 -0.00000 0.00003 -0.00003 -0.00000 2.09738 A53 2.07851 -0.00000 -0.00001 0.00001 -0.00001 2.07851 A54 2.08905 0.00000 -0.00003 0.00003 0.00000 2.08905 A55 2.10235 0.00000 -0.00003 0.00003 0.00000 2.10236 A56 2.09174 -0.00000 0.00006 -0.00006 -0.00001 2.09173 A57 2.09251 0.00000 -0.00003 0.00003 0.00000 2.09251 A58 2.09439 0.00000 -0.00004 0.00004 0.00000 2.09439 A59 2.09628 -0.00001 0.00007 -0.00007 -0.00000 2.09628 A60 2.08906 0.00000 -0.00005 0.00004 -0.00000 2.08905 A61 2.09191 -0.00000 0.00005 -0.00006 -0.00000 2.09191 A62 2.10221 0.00000 -0.00001 0.00001 0.00001 2.10222 A63 2.10692 0.00000 0.00000 0.00001 0.00001 2.10694 A64 2.08198 -0.00000 0.00000 -0.00003 -0.00003 2.08195 A65 2.09425 0.00000 -0.00001 0.00002 0.00002 2.09427 A66 2.09956 -0.00001 0.00000 -0.00001 -0.00001 2.09956 A67 2.13693 0.00001 0.00002 -0.00002 -0.00000 2.13693 A68 2.04603 0.00000 -0.00002 0.00003 0.00000 2.04603 A69 2.09398 0.00000 0.00002 -0.00001 0.00001 2.09399 A70 2.08691 0.00000 -0.00000 0.00001 0.00001 2.08692 A71 2.10227 -0.00000 -0.00002 0.00000 -0.00002 2.10225 A72 2.07140 -0.00000 0.00001 0.00000 0.00001 2.07141 A73 2.07683 -0.00000 0.00003 -0.00002 0.00001 2.07684 A74 2.13495 0.00000 -0.00004 0.00002 -0.00002 2.13493 A75 2.06393 -0.00000 0.00003 -0.00001 0.00001 2.06394 A76 2.09914 0.00000 -0.00002 0.00001 -0.00001 2.09913 A77 2.12012 -0.00000 -0.00001 0.00001 -0.00000 2.12012 A78 2.08208 0.00000 -0.00002 0.00001 -0.00000 2.08207 A79 2.11989 -0.00000 -0.00000 -0.00000 -0.00001 2.11988 A80 2.08122 0.00000 0.00002 -0.00001 0.00001 2.08123 A81 2.08368 0.00001 0.00000 0.00000 0.00001 2.08369 A82 2.05404 -0.00000 -0.00003 0.00003 -0.00000 2.05404 A83 2.14541 -0.00001 0.00002 -0.00003 -0.00001 2.14540 A84 3.14096 -0.00001 -0.00008 -0.00002 -0.00010 3.14087 A85 3.14213 0.00005 0.00017 0.00089 0.00106 3.14319 D1 0.00046 -0.00000 0.00008 -0.00020 -0.00012 0.00034 D2 3.14118 -0.00000 0.00022 -0.00022 -0.00001 3.14118 D3 0.00766 0.00000 -0.00010 0.00021 0.00011 0.00777 D4 -3.10883 0.00000 -0.00000 0.00006 0.00006 -3.10877 D5 1.26444 -0.00000 -0.00007 -0.00023 -0.00030 1.26415 D6 -0.84770 0.00000 -0.00007 -0.00021 -0.00028 -0.84798 D7 -2.95382 -0.00000 -0.00011 -0.00020 -0.00031 -2.95413 D8 0.00906 0.00000 0.00008 -0.00002 0.00006 0.00911 D9 3.05995 0.00000 0.00002 -0.00015 -0.00013 3.05982 D10 -0.01097 -0.00000 -0.00006 0.00001 -0.00005 -0.01101 D11 3.13729 0.00000 0.00006 -0.00003 0.00003 3.13732 D12 -3.05222 0.00000 0.00002 0.00015 0.00017 -3.05205 D13 0.09604 0.00000 0.00014 0.00011 0.00025 0.09629 D14 -1.56567 0.00000 0.00019 -0.00009 0.00010 -1.56557 D15 2.57773 0.00000 0.00011 -0.00000 0.00010 2.57783 D16 0.52801 0.00000 0.00016 -0.00004 0.00013 0.52814 D17 1.46584 0.00000 0.00012 -0.00025 -0.00013 1.46571 D18 -0.67395 -0.00000 0.00004 -0.00017 -0.00013 -0.67408 D19 -2.72366 -0.00000 0.00009 -0.00020 -0.00011 -2.72377 D20 -0.00457 -0.00000 -0.00007 0.00002 -0.00005 -0.00462 D21 3.12926 -0.00000 0.00001 -0.00003 -0.00002 3.12924 D22 -0.00169 0.00000 0.00004 -0.00001 0.00003 -0.00166 D23 -3.13537 -0.00000 -0.00004 0.00003 -0.00001 -3.13538 D24 0.00748 -0.00000 0.00001 0.00000 0.00001 0.00749 D25 -3.14110 -0.00000 -0.00012 0.00004 -0.00007 -3.14117 D26 -0.00854 0.00000 -0.00004 0.00013 0.00009 -0.00844 D27 3.13392 -0.00000 -0.00017 0.00015 -0.00002 3.13391 D28 0.01481 -0.00000 -0.00004 0.00004 -0.00001 0.01481 D29 -3.13844 -0.00000 0.00002 -0.00002 0.00000 -3.13844 D30 0.93086 0.00000 -0.00033 0.00004 -0.00029 0.93057 D31 3.05433 -0.00002 -0.00039 0.00002 -0.00037 3.05396 D32 -1.11588 -0.00000 -0.00032 0.00001 -0.00030 -1.11618 D33 3.05391 0.00001 -0.00020 -0.00006 -0.00026 3.05365 D34 -1.10580 -0.00001 -0.00027 -0.00008 -0.00034 -1.10614 D35 1.00717 0.00000 -0.00019 -0.00009 -0.00027 1.00689 D36 -1.13079 0.00001 -0.00031 0.00004 -0.00027 -1.13106 D37 0.99268 -0.00001 -0.00037 0.00003 -0.00035 0.99233 D38 3.10565 0.00000 -0.00029 0.00002 -0.00028 3.10537 D39 -1.03542 -0.00000 0.00006 -0.00001 0.00006 -1.03536 D40 1.08400 0.00000 0.00009 0.00000 0.00009 1.08409 D41 -3.13327 -0.00000 0.00002 0.00003 0.00004 -3.13323 D42 3.13188 0.00000 0.00010 -0.00003 0.00007 3.13195 D43 -1.03188 0.00000 0.00013 -0.00003 0.00010 -1.03178 D44 1.03403 0.00000 0.00005 0.00000 0.00006 1.03408 D45 1.03609 -0.00000 0.00007 -0.00002 0.00005 1.03614 D46 -3.12767 -0.00000 0.00010 -0.00001 0.00008 -3.12759 D47 -1.06176 -0.00000 0.00002 0.00002 0.00004 -1.06173 D48 -0.03686 -0.00001 -0.00001 -0.00013 -0.00014 -0.03699 D49 -3.13818 -0.00000 -0.00005 0.00001 -0.00004 -3.13822 D50 2.03840 0.00000 -0.00004 -0.00008 -0.00011 2.03829 D51 -1.06292 0.00000 -0.00008 0.00006 -0.00002 -1.06294 D52 -2.14320 0.00001 0.00003 -0.00010 -0.00007 -2.14327 D53 1.03866 0.00001 -0.00001 0.00004 0.00003 1.03869 D54 1.00421 -0.00001 0.00018 0.00002 0.00020 1.00441 D55 3.10135 -0.00001 0.00019 0.00004 0.00024 3.10159 D56 -1.08624 -0.00001 0.00012 0.00006 0.00018 -1.08606 D57 -1.11527 0.00001 0.00034 -0.00006 0.00029 -1.11499 D58 0.98186 0.00001 0.00036 -0.00003 0.00033 0.98219 D59 3.07746 0.00001 0.00029 -0.00002 0.00027 3.07772 D60 3.09021 -0.00000 0.00034 -0.00011 0.00023 3.09043 D61 -1.09585 0.00000 0.00035 -0.00009 0.00027 -1.09558 D62 0.99975 -0.00000 0.00028 -0.00007 0.00021 0.99996 D63 2.33847 -0.00000 0.00004 -0.00019 -0.00015 2.33831 D64 -0.80408 0.00000 0.00018 -0.00021 -0.00003 -0.80411 D65 -1.81057 -0.00000 -0.00004 -0.00015 -0.00019 -1.81076 D66 1.33007 0.00000 0.00010 -0.00017 -0.00007 1.33000 D67 0.27599 0.00000 -0.00002 -0.00011 -0.00013 0.27586 D68 -2.86656 0.00000 0.00012 -0.00013 -0.00000 -2.86656 D69 -0.01415 -0.00000 0.00010 -0.00019 -0.00008 -0.01423 D70 3.14010 -0.00000 0.00003 -0.00013 -0.00009 3.14001 D71 3.09980 0.00000 -0.00001 -0.00002 -0.00002 3.09977 D72 -0.02914 0.00000 -0.00008 0.00004 -0.00003 -0.02917 D73 2.85401 0.00000 0.00009 0.00016 0.00025 2.85425 D74 -0.28579 0.00000 0.00013 0.00012 0.00025 -0.28555 D75 -0.30085 0.00000 0.00016 0.00009 0.00026 -0.30059 D76 2.84254 0.00000 0.00020 0.00006 0.00026 2.84279 D77 3.13182 0.00000 0.00002 0.00001 0.00003 3.13185 D78 -0.03031 0.00000 0.00006 -0.00002 0.00004 -0.03027 D79 -0.01155 0.00000 -0.00002 0.00005 0.00003 -0.01152 D80 3.10950 0.00000 0.00003 0.00001 0.00004 3.10954 D81 -3.13523 -0.00000 -0.00003 0.00001 -0.00002 -3.13525 D82 -0.00170 -0.00000 -0.00001 -0.00001 -0.00002 -0.00172 D83 0.00812 -0.00000 0.00001 -0.00003 -0.00002 0.00810 D84 -3.14154 -0.00000 0.00002 -0.00004 -0.00002 -3.14156 D85 0.00691 0.00000 0.00002 -0.00002 -0.00000 0.00691 D86 3.13826 -0.00000 0.00003 -0.00004 -0.00002 3.13824 D87 -3.11436 0.00000 -0.00002 0.00001 -0.00001 -3.11438 D88 0.01699 -0.00000 -0.00002 -0.00001 -0.00003 0.01696 D89 3.13930 -0.00000 -0.00001 -0.00005 -0.00006 3.13924 D90 0.00127 -0.00000 -0.00001 -0.00002 -0.00003 0.00123 D91 0.00789 -0.00000 -0.00002 -0.00003 -0.00005 0.00784 D92 -3.13015 -0.00000 -0.00002 -0.00000 -0.00002 -3.13017 D93 3.14051 0.00000 -0.00000 0.00007 0.00007 3.14058 D94 0.00232 0.00000 0.00001 0.00004 0.00004 0.00236 D95 -0.00465 0.00000 0.00000 0.00004 0.00004 -0.00460 D96 3.14035 0.00000 0.00001 0.00001 0.00002 3.14036 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00013 D98 -3.13359 -0.00000 -0.00001 -0.00000 -0.00001 -3.13360 D99 3.13806 0.00000 -0.00001 0.00002 0.00001 3.13807 D100 0.00458 0.00000 -0.00002 0.00003 0.00001 0.00460 D101 -3.10273 0.00000 0.00003 0.00006 0.00009 -3.10264 D102 0.03098 0.00000 0.00005 0.00004 0.00009 0.03107 D103 0.00064 -0.00000 0.00007 -0.00007 -0.00000 0.00064 D104 3.13435 -0.00000 0.00009 -0.00009 0.00000 3.13435 D105 -0.02910 0.00000 0.00007 -0.00013 -0.00007 -0.02916 D106 3.10118 -0.00000 -0.00005 -0.00004 -0.00008 3.10110 D107 -3.13159 0.00000 0.00003 0.00000 0.00003 -3.13156 D108 -0.00131 0.00000 -0.00009 0.00010 0.00001 -0.00130 D109 3.13985 -0.00000 -0.00002 0.00001 -0.00001 3.13984 D110 0.00054 0.00000 -0.00002 0.00001 -0.00001 0.00053 D111 0.00621 -0.00000 -0.00004 0.00003 -0.00001 0.00620 D112 -3.13309 0.00000 -0.00004 0.00002 -0.00002 -3.13311 D113 -3.14039 0.00000 -0.00001 0.00003 0.00002 -3.14038 D114 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D115 -0.00110 0.00000 -0.00001 0.00003 0.00002 -0.00107 D116 3.13953 -0.00000 -0.00001 0.00001 -0.00000 3.13953 D117 0.00044 -0.00000 -0.00000 -0.00001 -0.00002 0.00043 D118 3.14125 -0.00000 -0.00002 -0.00001 -0.00003 3.14122 D119 -3.14017 0.00000 -0.00001 0.00002 0.00001 -3.14016 D120 0.00064 -0.00000 -0.00003 0.00002 -0.00000 0.00064 D121 3.13123 -0.00000 -0.00006 0.00004 -0.00002 3.13121 D122 0.00077 -0.00000 0.00006 -0.00006 -0.00000 0.00077 D123 -0.00960 -0.00000 -0.00004 0.00004 -0.00001 -0.00960 D124 -3.14006 0.00000 0.00007 -0.00006 0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002686 0.000006 NO RMS Displacement 0.000442 0.000004 NO Predicted change in Energy=-5.202234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995928 7.979067 6.699888 2 9 0 -2.025400 10.793147 2.825246 3 9 0 2.451623 9.493024 0.044018 4 8 0 1.048807 8.395028 4.494309 5 7 0 1.086050 11.149349 5.102007 6 7 0 2.097108 10.862368 5.947720 7 7 0 2.723730 12.460685 4.472921 8 7 0 -0.527970 7.361686 6.474262 9 7 0 3.814798 4.275415 11.919332 10 6 0 3.051875 11.675688 5.531538 11 6 0 1.478270 12.094366 4.228284 12 6 0 -0.145673 10.401608 5.140594 13 6 0 -0.086074 9.166730 4.198510 14 6 0 -1.387524 8.317704 4.367598 15 6 0 -1.372756 7.095179 3.442802 16 6 0 -1.517898 7.870596 5.795335 17 6 0 -2.201427 7.295199 8.057793 18 6 0 -0.887255 7.037074 7.762325 19 6 0 3.017602 4.747154 11.215933 20 6 0 0.113356 6.455650 8.663753 21 6 0 -0.088722 6.424288 10.051709 22 6 0 0.858495 5.862058 10.892699 23 6 0 2.036544 5.325439 10.352221 24 6 0 2.254329 5.359591 8.967770 25 6 0 1.297738 5.921055 8.135577 26 6 0 0.055939 9.646991 2.763137 27 6 0 1.196510 9.331300 2.025197 28 6 0 1.340221 9.811836 0.731404 29 6 0 0.380126 10.610098 0.125331 30 6 0 -0.763142 10.931728 0.851122 31 6 0 -0.904318 10.449577 2.143297 32 1 0 4.018617 11.707361 6.015366 33 1 0 0.832064 12.479288 3.452305 34 1 0 0.863723 7.954330 5.347356 35 1 0 -2.244293 8.950228 4.120587 36 1 0 -2.739418 7.101868 8.975251 37 1 0 -0.985013 6.859567 10.482511 38 1 0 0.699059 5.842952 11.965896 39 1 0 3.167648 4.944303 8.554115 40 1 0 1.457905 5.943348 7.062998 41 1 0 1.968664 8.716867 2.471390 42 1 0 0.527595 10.969140 -0.887497 43 1 0 -1.546336 11.552198 0.428362 44 1 0 -0.971812 11.058672 4.866095 45 1 0 -0.284683 10.075097 6.172489 46 1 0 -0.491456 6.482795 3.646315 47 1 0 -2.267188 6.486084 3.596899 48 1 0 -1.343465 7.408239 2.395889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886084 0.000000 3 F 8.733183 5.428562 0.000000 4 O 4.625741 4.241166 4.793598 0.000000 5 N 5.409847 3.871904 5.494676 2.820809 0.000000 6 N 5.900694 5.172012 6.070790 3.049443 1.349010 7 N 7.599918 5.296201 5.338187 4.397202 2.190285 8 N 2.553994 5.228054 7.400583 2.733906 4.339878 9 N 9.345889 12.621059 13.042423 8.930447 10.058476 10 C 7.183729 5.820791 5.936094 3.981313 2.079903 11 C 6.562237 3.992165 5.022199 3.733672 1.345469 12 C 4.052660 3.007908 5.791939 2.422979 1.441439 13 C 4.016800 2.879596 4.879158 1.403914 2.474056 14 C 2.853281 2.985558 5.900320 2.440849 3.830944 15 C 3.744936 3.805560 5.650423 2.942659 5.023443 16 C 1.736247 4.197654 7.174052 2.925008 4.243992 17 C 1.715464 6.296521 9.523755 4.946925 5.865036 18 C 2.542170 6.306997 8.760826 4.033894 5.280343 19 C 8.185504 11.506065 12.151350 7.897048 9.060854 20 C 3.980605 7.581314 9.433609 4.692603 5.971848 21 C 4.701478 8.663683 10.771461 6.005204 6.943042 22 C 6.076016 9.885155 11.550579 6.884153 7.844701 23 C 6.760700 10.151382 11.126550 6.686788 7.898487 24 C 6.290481 9.250417 9.836542 5.538864 7.059057 25 C 4.973147 7.936003 8.919851 4.409234 6.048339 26 C 5.252987 2.376868 3.627206 2.355877 2.964544 27 C 6.423224 3.627365 2.350859 2.644794 3.575509 28 C 7.601580 4.083448 1.345123 4.031342 4.577741 29 C 7.845053 3.620718 2.354903 4.943848 5.055337 30 C 6.921821 2.347268 3.613309 4.794874 4.640786 31 C 5.589344 1.356436 4.072384 3.682815 3.633897 32 H 7.973242 6.895128 6.558640 4.701589 3.121787 33 H 6.741832 3.376592 4.812189 4.220655 2.134190 34 H 4.089849 4.771472 5.745816 0.977834 3.212128 35 H 2.856729 2.263222 6.242169 3.360420 4.109806 36 H 2.452051 7.208184 10.603370 6.008473 6.783680 37 H 4.427788 8.671169 11.300784 6.507890 7.186192 38 H 6.778404 10.746096 12.590698 7.903166 8.684502 39 H 7.116013 9.695188 9.676017 5.734023 7.399506 40 H 4.910461 7.322056 7.928036 3.574389 5.575500 41 H 6.562905 4.515385 2.593801 2.245422 3.690003 42 H 8.883926 4.509237 2.597791 5.988451 6.018181 43 H 7.362106 2.559436 4.513491 5.764929 5.379099 44 H 4.116286 2.312058 6.117482 3.363944 2.073324 45 H 3.467324 3.840537 6.736790 2.723438 2.044225 46 H 4.223212 4.648255 5.540735 2.597718 5.136564 47 H 3.519744 4.382317 6.628109 3.930042 5.937642 48 H 4.645523 3.479509 4.927507 3.331679 5.217425 6 7 8 9 10 6 N 0.000000 7 N 2.263251 0.000000 8 N 4.407160 6.370142 0.000000 9 N 9.055305 11.119267 7.617971 0.000000 10 C 1.321468 1.358149 5.684596 9.805611 0.000000 11 C 2.203915 1.321063 5.609606 11.213723 2.085664 12 C 2.427719 3.594309 3.341549 9.958256 3.464163 13 C 3.271269 4.338252 2.938113 9.937447 4.233031 14 C 4.595079 5.837618 2.467962 10.021623 5.686745 15 C 5.701428 6.828689 3.158234 10.330215 6.702331 16 C 4.694911 6.388200 1.303798 8.880670 5.952406 17 C 5.971140 7.986910 2.304875 7.760512 7.291627 18 C 5.179969 7.298968 1.376068 6.856877 6.481504 19 C 8.123867 10.249543 6.472272 1.163112 8.962037 20 C 5.543579 7.774160 2.454805 5.390074 6.759767 21 C 6.427839 8.687395 3.724215 4.831474 7.607397 22 C 7.140734 9.393323 4.867623 3.508723 8.206781 23 C 7.075371 9.270929 5.075588 2.592407 8.037135 24 C 6.279010 8.417217 4.238767 3.510302 7.234421 25 C 5.462809 7.629892 2.858075 4.833273 6.555441 26 C 3.973045 4.237610 4.397275 11.261384 4.555797 27 C 4.305976 4.256383 5.162112 11.415398 4.607923 28 C 5.374611 4.788469 6.517192 12.725770 5.426323 29 C 6.075515 5.274343 7.189281 13.821131 6.123790 30 C 5.844754 5.254846 6.664850 13.702895 6.083924 31 C 4.863393 4.757565 5.332352 12.488443 5.351167 32 H 2.100187 2.150201 6.306103 9.493797 1.081519 33 H 3.231388 2.149512 6.096866 12.161036 3.145877 34 H 3.215332 4.952927 1.886255 8.089137 4.320930 35 H 5.083548 6.093332 3.317985 10.926431 6.121137 36 H 6.833687 8.878844 3.348574 7.721023 8.143590 37 H 6.788683 9.013460 4.065350 5.637417 8.000226 38 H 7.960371 10.199919 5.828395 3.488146 8.997639 39 H 6.554605 8.564415 4.881303 3.491547 7.379764 40 H 5.084209 7.126464 2.510376 5.649861 6.143763 41 H 4.087119 4.311892 4.908430 10.601807 4.392319 42 H 7.013912 5.981788 8.265799 14.819801 6.933629 43 H 6.649351 5.951241 7.426330 14.619703 6.870313 44 H 3.259865 3.972059 4.055972 10.893685 4.124752 45 H 2.518580 4.198822 2.740959 9.136096 3.755706 46 H 5.583707 6.837826 2.961599 9.584318 6.563185 47 H 6.612510 7.834061 3.474302 10.542320 7.679013 48 H 6.031919 6.810532 4.159367 11.274673 6.882037 11 12 13 14 15 11 C 0.000000 12 C 2.516928 0.000000 13 C 3.319504 1.554347 0.000000 14 C 4.742927 2.546050 1.563077 0.000000 15 C 5.808374 3.914167 2.553032 1.532982 0.000000 16 C 5.410444 2.952577 2.505980 1.501778 2.481280 17 C 7.158025 4.731380 4.782407 3.914779 4.693063 18 C 6.607674 4.329377 4.228250 3.662574 4.347110 19 C 10.255648 8.881943 8.854924 8.891212 9.230928 20 C 7.302841 5.296256 5.227630 4.916994 5.465880 21 C 8.277531 6.319918 6.463817 6.130336 6.765832 22 C 9.145502 7.396119 7.524974 7.324734 7.874010 23 C 9.145088 7.595434 7.558384 7.516222 7.905401 24 C 8.271771 6.769728 6.535873 6.570776 6.833248 25 C 7.308166 5.579311 5.286760 5.210779 5.525598 26 C 3.187370 2.502478 1.520235 2.534736 3.002476 27 C 3.545069 3.557065 2.528912 3.632004 3.689306 28 C 4.178177 4.690060 3.804116 4.784865 4.700229 29 C 4.499244 5.047058 4.346429 5.135805 5.141291 30 C 4.216738 4.365989 3.844301 4.425899 4.669856 31 C 3.567804 3.092189 2.557171 3.118636 3.627691 32 H 3.129984 4.451014 5.157931 6.590241 7.547001 33 H 1.080690 2.850095 3.517504 4.804489 5.818072 34 H 4.332422 2.655334 1.921425 2.481950 3.060605 35 H 4.873877 2.747931 2.170451 1.093232 2.158744 36 H 8.077600 5.685103 5.841330 4.953416 5.698754 37 H 8.519756 6.464258 6.754240 6.299233 7.054315 38 H 9.977875 8.251040 8.485058 8.259077 8.860226 39 H 8.525856 7.239641 6.883814 7.046726 7.167081 40 H 6.772816 5.113040 4.580322 4.582489 4.737633 41 H 3.838575 3.799134 2.721630 3.875427 3.839090 42 H 5.323638 6.092065 5.430721 6.189815 6.113133 43 H 4.886880 5.048845 4.694341 5.099486 5.383493 44 H 2.735391 1.090682 2.193090 2.816775 4.230342 45 H 3.311402 1.091211 2.182010 2.749966 4.185093 46 H 5.975637 4.208269 2.769976 2.165659 1.092301 47 H 6.773472 4.713294 3.507857 2.173158 1.093046 48 H 5.768851 4.234190 2.814741 2.171798 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432490 0.000000 18 C 2.227446 1.371488 0.000000 19 C 7.727194 6.610949 5.693773 0.000000 20 C 3.590387 2.535794 1.466918 4.226965 0.000000 21 C 4.717103 3.032773 2.500888 3.717182 1.402940 22 C 5.971983 4.410636 3.771942 2.451374 2.424002 23 C 6.314830 5.206222 4.264488 1.429296 2.797669 24 C 5.531652 4.942509 3.759866 2.451918 2.424363 25 C 4.147920 3.760117 2.481735 3.718141 1.402685 26 C 3.850555 6.217718 5.717794 10.209291 6.708593 27 C 4.869868 7.216918 6.520750 10.430743 7.315258 28 C 6.130306 8.517788 7.880025 11.763926 8.700077 29 C 6.576954 8.976465 8.526220 12.819199 9.499224 30 C 5.863910 8.199337 7.934007 12.648016 9.046586 31 C 4.512761 6.827435 6.574112 11.411039 7.713849 32 H 6.739598 7.894786 6.995072 8.745994 7.060134 33 H 5.679098 7.568842 7.151924 11.173021 7.997496 34 H 2.424833 4.144402 3.120795 7.026050 3.715856 35 H 2.120858 4.271130 4.331740 9.782500 5.694013 36 H 3.492122 1.080990 2.214926 6.611249 2.941589 37 H 4.824496 2.747489 2.727724 4.584879 2.162740 38 H 6.863094 5.078889 4.648906 2.671864 3.409193 39 H 6.174820 5.882178 4.631292 2.673324 3.409530 40 H 3.765190 4.025895 2.680498 4.594606 2.152367 41 H 4.890900 7.114682 6.242753 9.660534 6.848403 42 H 7.644950 10.048065 9.606370 13.834965 10.572112 43 H 6.508410 8.761244 8.637577 13.546581 9.826039 44 H 3.365342 5.085531 4.956667 9.801588 6.065279 45 H 2.553994 3.867313 3.481415 8.045396 4.411941 46 H 2.756422 4.800535 4.171980 8.522034 5.053832 47 H 2.703966 4.534156 4.422508 9.434117 5.598296 48 H 3.435176 5.727655 5.398567 10.192814 6.505065 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411334 1.402811 0.000000 24 C 2.792560 2.430263 1.401892 0.000000 25 C 2.418073 2.792515 2.411245 1.386670 0.000000 26 C 7.970572 9.003311 8.955044 7.855711 6.654906 27 C 8.632927 9.527984 9.278572 8.068009 6.998339 28 C 10.019253 10.912594 10.638267 9.407221 8.364314 29 C 10.783033 11.777476 11.630160 10.453190 9.327013 30 C 10.267554 11.365058 11.381546 10.297272 9.078400 31 C 8.911292 10.035182 10.113945 9.080663 7.827131 32 H 7.814932 8.242713 7.966546 7.219667 6.736454 33 H 9.003499 9.957304 10.011851 9.117745 8.072193 34 H 5.037769 5.926927 5.773669 4.666246 3.478039 35 H 6.797431 8.063845 8.384386 7.524989 6.151587 36 H 2.940079 4.261304 5.278405 5.288960 4.289289 37 H 1.085539 2.135836 3.391213 3.877848 3.405856 38 H 2.150038 1.085143 2.158850 3.411929 3.877610 39 H 3.877769 3.412249 2.158205 1.085232 2.150764 40 H 3.399375 3.877178 3.396413 2.145512 1.084701 41 H 8.182297 8.961075 8.579853 7.318187 6.352143 42 H 11.861776 12.843862 12.667262 11.470611 10.367841 43 H 11.001313 12.151677 12.251225 11.212267 9.959904 44 H 7.010560 8.165463 8.486327 7.727305 6.498883 45 H 5.330586 6.429381 6.739251 6.041206 4.859407 46 H 6.418309 7.397146 7.259437 6.092520 4.865207 47 H 6.812790 7.961658 8.093428 7.110510 5.798926 48 H 7.820110 8.912637 8.891892 7.767284 6.490893 26 27 28 29 30 26 C 0.000000 27 C 1.394675 0.000000 28 C 2.409251 1.387612 0.000000 29 C 2.826781 2.431317 1.387923 0.000000 30 C 2.444840 2.789276 2.385922 1.391862 0.000000 31 C 1.396581 2.382849 2.727290 2.397446 1.386404 32 H 5.524938 5.434280 6.219893 7.009645 7.080695 33 H 3.016492 3.475526 3.844063 3.842769 3.421370 34 H 3.193087 3.611583 4.998438 5.878479 5.632735 35 H 2.760293 4.046604 5.007761 5.060120 4.099946 36 H 7.272003 8.292475 9.588972 10.017999 9.196465 37 H 8.272971 9.077151 10.450200 11.099607 10.459225 38 H 9.978732 10.546730 11.932180 12.768178 12.311453 39 H 8.082911 8.109124 9.392932 10.531663 10.518388 40 H 5.845621 6.076675 7.420790 8.430385 8.270695 41 H 2.146804 1.082976 2.149756 3.407605 3.872163 42 H 3.911222 3.407895 2.149547 1.084655 2.165686 43 H 3.412956 3.873690 3.384214 2.165788 1.084943 44 H 2.733413 3.969399 4.898546 4.950131 4.022395 45 H 3.452967 4.466228 5.684630 6.107071 5.411071 46 H 3.330433 3.686630 4.788973 5.494690 5.261172 47 H 4.010412 4.750021 5.681996 6.005626 5.437389 48 H 2.665560 3.207343 3.968622 4.286968 3.890765 31 32 33 34 35 31 C 0.000000 32 H 6.388288 0.000000 33 H 2.974600 4.161643 0.000000 34 H 4.429246 4.948215 4.905860 0.000000 35 H 2.820152 7.100424 4.729148 3.486623 0.000000 36 H 7.826260 8.697271 8.495591 5.183719 5.218174 37 H 9.079492 8.276038 9.181875 5.566521 6.814010 38 H 10.967008 8.989970 10.795364 6.949108 8.936854 39 H 9.380168 7.273813 9.394649 4.965042 8.061806 40 H 7.077405 6.393640 7.493150 2.709341 5.604050 41 H 3.371047 5.070022 4.050909 3.173883 4.530267 42 H 3.392054 7.770567 4.605119 6.933645 6.069619 43 H 2.137513 7.887166 3.957337 6.553589 4.570549 44 H 2.790910 5.161976 2.696464 3.638370 2.573039 45 H 4.093723 4.605146 3.798245 2.548986 3.052164 46 H 4.262028 7.297209 6.143881 2.625922 3.063592 47 H 4.436175 8.521857 6.748686 3.875880 2.519281 48 H 3.083243 7.767560 5.618227 3.725728 2.482700 36 37 38 39 40 36 H 0.000000 37 H 2.325614 0.000000 38 H 4.727785 2.463744 0.000000 39 H 6.302847 4.963018 4.306014 0.000000 40 H 4.755670 4.301206 4.962291 2.478860 0.000000 41 H 8.189900 8.737953 10.000846 7.257365 5.388520 42 H 11.086160 12.184155 13.838963 11.507066 9.451689 43 H 9.709695 11.109536 13.067210 11.485373 9.192554 44 H 5.972093 7.012617 8.966756 8.253613 6.074244 45 H 4.766685 5.422765 7.241710 6.626898 4.571757 46 H 5.816712 6.864337 8.428650 6.312092 3.970482 47 H 5.434046 7.013923 8.902379 7.515885 5.117100 48 H 6.732797 8.113137 9.909948 8.021526 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293196 0.000000 43 H 4.956641 2.524408 0.000000 44 H 4.457023 5.946432 4.501901 0.000000 45 H 4.540979 7.162577 6.063711 1.773762 0.000000 46 H 3.524730 6.459196 6.096462 4.759964 4.396469 47 H 4.917886 6.929531 6.018701 4.919087 4.842003 48 H 3.562080 5.192446 4.591809 4.423313 4.742979 46 47 48 46 H 0.000000 47 H 1.776422 0.000000 48 H 1.773678 1.773713 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330346 0.0738081 0.0661544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0632498656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0088612742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000075 -0.000020 0.000053 Rot= 1.000000 0.000001 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1324 703. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2199 1149. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898742 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000010147 -0.000000101 2 9 0.000004059 0.000002360 -0.000004384 3 9 0.000007921 0.000002540 -0.000003085 4 8 0.000000559 0.000000855 -0.000004344 5 7 -0.000013084 0.000017919 0.000006154 6 7 0.000009253 -0.000000710 -0.000001296 7 7 0.000000857 0.000001853 0.000003191 8 7 -0.000012507 0.000003289 -0.000011016 9 7 -0.000002660 0.000017542 -0.000005689 10 6 -0.000004643 0.000001895 0.000006614 11 6 -0.000006049 -0.000012350 0.000006135 12 6 0.000000919 -0.000015307 -0.000010682 13 6 -0.000008632 0.000011579 -0.000006395 14 6 0.000013565 -0.000002951 0.000005417 15 6 0.000003669 0.000003897 0.000007657 16 6 0.000014951 -0.000010261 -0.000000410 17 6 -0.000002069 0.000005083 -0.000003126 18 6 0.000005040 -0.000007432 0.000004744 19 6 0.000003650 -0.000028526 0.000012973 20 6 0.000002859 -0.000001361 -0.000002174 21 6 0.000000774 -0.000004749 -0.000011938 22 6 0.000005568 -0.000001170 -0.000008545 23 6 -0.000002718 0.000012927 -0.000001082 24 6 -0.000004293 0.000005046 0.000004313 25 6 -0.000007198 0.000004860 0.000005542 26 6 0.000001383 -0.000005276 -0.000000548 27 6 0.000006498 0.000000471 0.000000460 28 6 -0.000014823 0.000003820 0.000011850 29 6 0.000011935 0.000001551 -0.000005419 30 6 0.000002689 -0.000001679 0.000002034 31 6 -0.000010882 -0.000000213 0.000002648 32 1 -0.000002091 0.000005317 0.000002187 33 1 -0.000002280 0.000004481 -0.000000341 34 1 -0.000000935 -0.000003954 0.000006288 35 1 -0.000000444 0.000000831 -0.000002024 36 1 -0.000001214 -0.000001694 -0.000001025 37 1 -0.000003083 -0.000002429 0.000000561 38 1 -0.000000476 -0.000001407 -0.000000009 39 1 0.000001175 0.000002084 0.000001943 40 1 0.000001436 0.000000210 -0.000001552 41 1 0.000000764 0.000003650 0.000000054 42 1 0.000000399 0.000001461 0.000002427 43 1 -0.000000594 -0.000000529 -0.000001215 44 1 -0.000005535 0.000004360 -0.000005180 45 1 0.000001787 -0.000001780 0.000003658 46 1 0.000001583 0.000001178 -0.000000949 47 1 0.000000322 -0.000006284 -0.000002548 48 1 0.000003170 -0.000000849 -0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028526 RMS 0.000006412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021865 RMS 0.000003567 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.57D-08 DEPred=-5.20D-08 R= 6.87D-01 Trust test= 6.87D-01 RLast= 1.91D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00268 0.00365 0.00815 0.00902 Eigenvalues --- 0.01065 0.01161 0.01309 0.01584 0.01634 Eigenvalues --- 0.01802 0.01883 0.02043 0.02064 0.02125 Eigenvalues --- 0.02133 0.02156 0.02164 0.02170 0.02172 Eigenvalues --- 0.02185 0.02200 0.02204 0.02215 0.02217 Eigenvalues --- 0.02227 0.02238 0.02243 0.02247 0.02330 Eigenvalues --- 0.02364 0.02447 0.02510 0.02539 0.03138 Eigenvalues --- 0.03949 0.04523 0.04851 0.05104 0.05468 Eigenvalues --- 0.05543 0.05602 0.05642 0.05967 0.06369 Eigenvalues --- 0.06829 0.08330 0.08413 0.09382 0.12452 Eigenvalues --- 0.15139 0.15736 0.15970 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16027 0.16064 0.16094 0.16312 0.16705 Eigenvalues --- 0.18800 0.19293 0.20625 0.22026 0.22389 Eigenvalues --- 0.22697 0.22965 0.23286 0.23514 0.23721 Eigenvalues --- 0.24344 0.24574 0.24667 0.24976 0.24995 Eigenvalues --- 0.25021 0.25127 0.25354 0.25862 0.26004 Eigenvalues --- 0.26717 0.28084 0.29067 0.30145 0.30492 Eigenvalues --- 0.31154 0.33084 0.34091 0.34425 0.34500 Eigenvalues --- 0.34544 0.34615 0.34789 0.34999 0.35284 Eigenvalues --- 0.35360 0.35380 0.35392 0.35430 0.35446 Eigenvalues --- 0.35645 0.35888 0.35914 0.36110 0.36575 Eigenvalues --- 0.39626 0.41120 0.41590 0.41832 0.42324 Eigenvalues --- 0.43056 0.43700 0.44705 0.45376 0.46409 Eigenvalues --- 0.46554 0.46783 0.46881 0.47016 0.47339 Eigenvalues --- 0.47772 0.47870 0.48721 0.49854 0.52374 Eigenvalues --- 0.53116 0.53783 0.54212 0.56162 0.59729 Eigenvalues --- 0.64299 0.66687 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.69381721D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82260 0.17584 0.11462 -0.08214 -0.02886 RFO-DIIS coefs: -0.05300 0.03208 0.02389 -0.00504 0.00000 Iteration 1 RMS(Cart)= 0.00031188 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28103 0.00000 0.00002 -0.00001 0.00001 3.28104 R2 3.24176 -0.00000 -0.00001 0.00000 -0.00001 3.24175 R3 2.56329 -0.00000 -0.00000 -0.00000 -0.00001 2.56329 R4 2.54191 0.00001 -0.00000 0.00001 0.00000 2.54192 R5 2.65301 0.00000 0.00002 -0.00002 -0.00000 2.65301 R6 1.84784 0.00001 -0.00001 0.00002 0.00000 1.84784 R7 2.54926 0.00001 -0.00002 0.00003 0.00001 2.54927 R8 2.54257 -0.00001 0.00002 -0.00003 -0.00001 2.54256 R9 2.72392 0.00000 0.00002 -0.00001 0.00001 2.72393 R10 2.49721 -0.00000 -0.00000 0.00000 -0.00000 2.49721 R11 2.56653 -0.00000 0.00001 -0.00001 -0.00000 2.56653 R12 2.49645 0.00000 -0.00002 0.00002 0.00000 2.49645 R13 2.46382 -0.00002 0.00000 -0.00002 -0.00002 2.46380 R14 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R15 2.19796 -0.00001 0.00001 -0.00001 -0.00000 2.19796 R16 2.04377 0.00000 -0.00001 0.00001 0.00000 2.04378 R17 2.04221 0.00000 -0.00001 0.00001 0.00000 2.04221 R18 2.93729 -0.00001 0.00004 -0.00004 -0.00001 2.93728 R19 2.06109 0.00001 -0.00002 0.00003 0.00001 2.06110 R20 2.06209 0.00000 -0.00001 0.00002 0.00000 2.06209 R21 2.95379 -0.00001 0.00005 -0.00006 -0.00001 2.95378 R22 2.87283 -0.00000 0.00002 -0.00003 -0.00001 2.87282 R23 2.89692 -0.00001 0.00001 -0.00003 -0.00002 2.89690 R24 2.83795 -0.00001 -0.00000 -0.00001 -0.00001 2.83794 R25 2.06591 0.00000 -0.00002 0.00002 0.00000 2.06591 R26 2.06415 -0.00000 0.00000 -0.00001 -0.00000 2.06415 R27 2.06556 0.00000 -0.00001 0.00002 0.00001 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59174 0.00000 0.00000 -0.00000 0.00000 2.59174 R30 2.04278 0.00000 0.00000 -0.00000 0.00000 2.04278 R31 2.77207 -0.00001 0.00001 -0.00002 -0.00001 2.77206 R32 2.70098 0.00001 -0.00002 0.00003 0.00001 2.70099 R33 2.65117 -0.00001 0.00002 -0.00003 -0.00001 2.65116 R34 2.65069 -0.00001 0.00003 -0.00004 -0.00002 2.65067 R35 2.61888 0.00000 -0.00001 0.00001 0.00000 2.61888 R36 2.05137 0.00000 -0.00000 0.00001 0.00000 2.05137 R37 2.65093 -0.00001 0.00002 -0.00004 -0.00001 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64919 -0.00000 0.00001 -0.00002 -0.00001 2.64918 R40 2.62043 -0.00000 -0.00001 0.00001 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00001 -0.00000 2.05079 R42 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R43 2.63555 -0.00000 0.00001 -0.00001 -0.00000 2.63555 R44 2.63916 0.00001 0.00000 0.00000 0.00001 2.63916 R45 2.62221 -0.00000 0.00000 -0.00001 -0.00001 2.62220 R46 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R47 2.62279 -0.00001 0.00001 -0.00002 -0.00001 2.62279 R48 2.63024 0.00000 -0.00001 0.00001 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00001 -0.00000 2.04970 R50 2.61992 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 -0.00001 0.00001 -0.00000 1.56402 A2 1.85306 0.00000 0.00004 -0.00004 -0.00000 1.85306 A3 1.91563 -0.00000 0.00004 -0.00005 -0.00001 1.91562 A4 2.10982 0.00000 -0.00006 0.00005 -0.00001 2.10981 A5 2.25342 0.00000 0.00002 -0.00001 0.00001 2.25344 A6 1.78558 0.00000 -0.00007 0.00008 0.00001 1.78559 A7 1.78427 0.00000 -0.00005 0.00006 0.00000 1.78427 A8 1.96196 0.00000 -0.00003 0.00003 0.00001 1.96197 A9 2.01158 -0.00000 0.00008 -0.00009 -0.00001 2.01157 A10 2.12112 0.00000 -0.00005 0.00006 0.00002 2.12114 A11 2.15046 -0.00000 -0.00003 0.00002 -0.00001 2.15045 A12 1.92766 0.00000 0.00000 0.00000 0.00001 1.92766 A13 2.14378 0.00000 -0.00000 0.00000 0.00000 2.14378 A14 2.21172 -0.00000 -0.00000 -0.00001 -0.00001 2.21172 A15 1.94243 0.00001 0.00001 0.00003 0.00004 1.94246 A16 1.90498 -0.00000 0.00004 -0.00004 0.00000 1.90499 A17 1.86439 -0.00001 -0.00001 -0.00003 -0.00004 1.86434 A18 1.93384 -0.00000 0.00002 -0.00002 -0.00000 1.93383 A19 1.91805 -0.00000 -0.00002 0.00002 -0.00001 1.91804 A20 1.89839 0.00000 -0.00004 0.00005 0.00001 1.89840 A21 1.91771 0.00000 -0.00002 0.00002 0.00000 1.91771 A22 1.93018 -0.00000 -0.00000 -0.00004 -0.00004 1.93014 A23 1.87242 -0.00000 -0.00000 -0.00000 -0.00001 1.87241 A24 1.91139 -0.00000 0.00001 -0.00002 -0.00001 1.91138 A25 1.90166 0.00000 0.00000 0.00002 0.00002 1.90169 A26 1.92998 0.00001 0.00001 0.00002 0.00003 1.93001 A27 1.93895 0.00000 -0.00001 0.00001 0.00000 1.93895 A28 1.91435 0.00000 -0.00005 0.00005 -0.00000 1.91435 A29 1.89000 -0.00000 0.00006 -0.00006 -0.00000 1.89000 A30 1.91446 -0.00001 0.00004 -0.00006 -0.00001 1.91444 A31 1.90991 0.00000 -0.00001 0.00002 0.00001 1.90992 A32 1.89550 0.00000 -0.00003 0.00004 0.00001 1.89550 A33 1.92034 -0.00000 0.00002 -0.00002 -0.00000 1.92034 A34 1.92993 0.00000 -0.00002 0.00004 0.00001 1.92994 A35 1.92798 -0.00000 0.00000 -0.00001 -0.00001 1.92797 A36 1.89816 -0.00000 0.00000 -0.00000 -0.00000 1.89815 A37 1.89377 0.00000 0.00001 -0.00001 -0.00000 1.89376 A38 1.89288 -0.00000 -0.00001 0.00001 -0.00000 1.89287 A39 1.98170 0.00000 0.00002 -0.00002 -0.00000 1.98170 A40 2.15388 0.00000 -0.00002 -0.00000 -0.00002 2.15386 A41 2.14760 -0.00000 0.00000 0.00002 0.00002 2.14763 A42 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92654 A43 2.10903 0.00000 0.00000 0.00000 0.00000 2.10903 A44 2.24730 0.00000 0.00000 -0.00000 -0.00000 2.24730 A45 1.99045 -0.00000 0.00002 -0.00002 -0.00000 1.99045 A46 2.08358 -0.00000 -0.00001 0.00001 -0.00000 2.08358 A47 2.20909 0.00000 -0.00001 0.00001 0.00001 2.20909 A48 2.11595 0.00000 -0.00000 0.00001 0.00000 2.11596 A49 2.08936 0.00000 -0.00001 0.00001 0.00000 2.08936 A50 2.07788 -0.00000 0.00001 -0.00002 -0.00001 2.07787 A51 2.10712 0.00000 -0.00001 0.00001 0.00000 2.10712 A52 2.09738 0.00000 0.00001 -0.00001 0.00000 2.09738 A53 2.07851 -0.00000 -0.00000 0.00000 -0.00000 2.07850 A54 2.08905 0.00000 -0.00001 0.00002 0.00001 2.08906 A55 2.10236 -0.00000 -0.00001 0.00001 0.00000 2.10236 A56 2.09173 -0.00000 0.00003 -0.00004 -0.00001 2.09172 A57 2.09251 0.00000 -0.00001 0.00002 0.00001 2.09251 A58 2.09439 0.00000 -0.00002 0.00003 0.00001 2.09440 A59 2.09628 -0.00001 0.00003 -0.00004 -0.00001 2.09626 A60 2.08905 0.00000 -0.00002 0.00003 0.00001 2.08906 A61 2.09191 -0.00000 0.00002 -0.00003 -0.00001 2.09190 A62 2.10222 -0.00000 -0.00000 0.00000 0.00000 2.10222 A63 2.10694 0.00000 -0.00000 0.00000 0.00000 2.10694 A64 2.08195 -0.00000 0.00001 -0.00001 -0.00000 2.08195 A65 2.09427 -0.00000 -0.00001 0.00001 0.00000 2.09427 A66 2.09956 -0.00001 -0.00000 -0.00002 -0.00002 2.09954 A67 2.13693 0.00001 0.00001 0.00000 0.00001 2.13694 A68 2.04603 -0.00000 -0.00001 0.00001 0.00000 2.04604 A69 2.09399 -0.00000 0.00001 -0.00001 -0.00000 2.09399 A70 2.08692 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 -0.00001 0.00001 -0.00000 2.10224 A72 2.07141 -0.00000 -0.00000 0.00000 0.00000 2.07141 A73 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0.00001 3.09044 D61 -1.09558 -0.00000 0.00011 -0.00010 0.00001 -1.09556 D62 0.99996 0.00000 0.00009 -0.00007 0.00002 0.99997 D63 2.33831 -0.00000 0.00012 -0.00007 0.00005 2.33836 D64 -0.80411 0.00000 0.00017 -0.00012 0.00005 -0.80406 D65 -1.81076 0.00000 0.00011 -0.00007 0.00004 -1.81072 D66 1.33000 0.00000 0.00016 -0.00011 0.00004 1.33005 D67 0.27586 0.00000 0.00010 -0.00005 0.00005 0.27591 D68 -2.86656 0.00000 0.00015 -0.00009 0.00005 -2.86651 D69 -0.01423 0.00000 0.00000 0.00008 0.00009 -0.01415 D70 3.14001 0.00000 -0.00001 0.00005 0.00005 3.14005 D71 3.09977 0.00000 -0.00001 0.00004 0.00004 3.09981 D72 -0.02917 0.00000 -0.00002 0.00001 -0.00000 -0.02918 D73 2.85425 0.00000 -0.00001 0.00012 0.00011 2.85436 D74 -0.28555 0.00000 0.00001 0.00010 0.00011 -0.28544 D75 -0.30059 0.00000 0.00000 0.00015 0.00015 -0.30044 D76 2.84279 0.00000 0.00002 0.00014 0.00015 2.84295 D77 3.13185 0.00000 0.00000 0.00001 0.00001 3.13186 D78 -0.03027 0.00000 0.00002 -0.00001 0.00001 -0.03026 D79 -0.01152 0.00000 -0.00001 0.00002 0.00001 -0.01151 D80 3.10954 0.00000 0.00001 0.00001 0.00001 3.10955 D81 -3.13525 -0.00000 -0.00001 -0.00000 -0.00001 -3.13526 D82 -0.00172 -0.00000 -0.00000 -0.00001 -0.00001 -0.00173 D83 0.00810 -0.00000 0.00000 -0.00001 -0.00001 0.00809 D84 -3.14156 -0.00000 0.00001 -0.00002 -0.00001 -3.14157 D85 0.00691 -0.00000 0.00001 -0.00002 -0.00001 0.00690 D86 3.13824 0.00000 0.00001 -0.00002 -0.00000 3.13824 D87 -3.11438 -0.00000 -0.00001 -0.00000 -0.00001 -3.11439 D88 0.01696 0.00000 -0.00000 0.00000 -0.00000 0.01695 D89 3.13924 0.00000 0.00001 0.00000 0.00001 3.13925 D90 0.00123 0.00000 -0.00000 0.00001 0.00001 0.00124 D91 0.00784 0.00000 -0.00000 0.00000 0.00000 0.00784 D92 -3.13017 0.00000 -0.00001 0.00000 -0.00000 -3.13017 D93 3.14058 -0.00000 -0.00001 0.00000 -0.00001 3.14057 D94 0.00236 -0.00000 -0.00000 0.00000 -0.00000 0.00236 D95 -0.00460 -0.00000 -0.00001 0.00000 -0.00000 -0.00461 D96 3.14036 -0.00000 0.00000 -0.00000 0.00000 3.14037 D97 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D98 -3.13360 0.00000 -0.00000 0.00001 0.00001 -3.13359 D99 3.13807 -0.00000 -0.00000 0.00001 0.00000 3.13807 D100 0.00460 -0.00000 -0.00001 0.00001 0.00000 0.00460 D101 -3.10264 0.00000 0.00001 0.00004 0.00005 -3.10259 D102 0.03107 0.00000 0.00001 0.00002 0.00003 0.03110 D103 0.00064 -0.00000 0.00004 -0.00005 -0.00000 0.00064 D104 3.13435 -0.00000 0.00004 -0.00006 -0.00002 3.13433 D105 -0.02916 0.00000 0.00003 -0.00003 0.00000 -0.02916 D106 3.10110 -0.00000 -0.00001 -0.00004 -0.00005 3.10104 D107 -3.13156 0.00000 -0.00000 0.00006 0.00006 -3.13150 D108 -0.00130 -0.00000 -0.00005 0.00005 -0.00000 -0.00130 D109 3.13984 -0.00000 -0.00001 0.00000 -0.00001 3.13983 D110 0.00053 0.00000 -0.00001 0.00002 0.00001 0.00054 D111 0.00620 0.00000 -0.00002 0.00002 0.00000 0.00620 D112 -3.13311 0.00000 -0.00002 0.00004 0.00003 -3.13309 D113 -3.14038 0.00000 -0.00001 0.00002 0.00001 -3.14037 D114 0.00022 0.00000 -0.00000 0.00001 0.00001 0.00023 D115 -0.00107 -0.00000 -0.00001 -0.00000 -0.00001 -0.00109 D116 3.13953 -0.00000 -0.00000 -0.00001 -0.00001 3.13952 D117 0.00043 0.00000 0.00000 0.00000 0.00001 0.00044 D118 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D119 -3.14016 0.00000 -0.00000 0.00001 0.00001 -3.14015 D120 0.00064 -0.00000 -0.00001 0.00000 -0.00001 0.00063 D121 3.13121 -0.00000 -0.00002 -0.00004 -0.00006 3.13115 D122 0.00077 -0.00000 0.00003 -0.00003 -0.00000 0.00076 D123 -0.00960 -0.00000 -0.00001 -0.00003 -0.00005 -0.00965 D124 -3.14005 0.00000 0.00003 -0.00002 0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001681 0.000006 NO RMS Displacement 0.000312 0.000004 NO Predicted change in Energy=-1.221960D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996006 7.978934 6.699809 2 9 0 -2.025471 10.793265 2.825132 3 9 0 2.451563 9.493020 0.043982 4 8 0 1.048641 8.394967 4.494174 5 7 0 1.086046 11.149111 5.102245 6 7 0 2.096895 10.861876 5.948134 7 7 0 2.724121 12.460151 4.473560 8 7 0 -0.528022 7.361681 6.474164 9 7 0 3.815202 4.276147 11.919269 10 6 0 3.051893 11.675059 5.532222 11 6 0 1.478645 12.094070 4.228635 12 6 0 -0.145799 10.401549 5.140513 13 6 0 -0.086220 9.166702 4.198395 14 6 0 -1.387653 8.317666 4.367514 15 6 0 -1.372901 7.095149 3.442723 16 6 0 -1.517971 7.870540 5.795245 17 6 0 -2.201424 7.295244 8.057753 18 6 0 -0.887260 7.037112 7.762251 19 6 0 3.017810 4.747516 11.215849 20 6 0 0.113397 6.455769 8.663672 21 6 0 -0.088689 6.424340 10.051618 22 6 0 0.858584 5.862196 10.892604 23 6 0 2.036696 5.325723 10.352136 24 6 0 2.254483 5.359942 8.967691 25 6 0 1.297838 5.921319 8.135501 26 6 0 0.055800 9.646968 2.763030 27 6 0 1.196382 9.331261 2.025113 28 6 0 1.340146 9.811838 0.731346 29 6 0 0.380112 10.610166 0.125272 30 6 0 -0.763167 10.931810 0.851040 31 6 0 -0.904411 10.449617 2.143194 32 1 0 4.018539 11.706542 6.016255 33 1 0 0.832678 12.479165 3.452541 34 1 0 0.863573 7.954306 5.347247 35 1 0 -2.244435 8.950190 4.120536 36 1 0 -2.739374 7.101972 8.975247 37 1 0 -0.985037 6.859498 10.482427 38 1 0 0.699141 5.843040 11.965798 39 1 0 3.167852 4.944765 8.554036 40 1 0 1.458009 5.943654 7.062923 41 1 0 1.968507 8.716795 2.471307 42 1 0 0.527630 10.969248 -0.887533 43 1 0 -1.546318 11.552337 0.428280 44 1 0 -0.971790 11.058756 4.865884 45 1 0 -0.285042 10.075011 6.172371 46 1 0 -0.491595 6.482771 3.646216 47 1 0 -2.267328 6.486040 3.596825 48 1 0 -1.343626 7.408219 2.395812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886258 0.000000 3 F 8.733184 5.428561 0.000000 4 O 4.625698 4.241191 4.793550 0.000000 5 N 5.409749 3.872132 5.494844 2.820720 0.000000 6 N 5.900340 5.172209 6.071126 3.049340 1.349017 7 N 7.599825 5.296645 5.338475 4.396973 2.190288 8 N 2.553989 5.228150 7.400526 2.733845 4.339586 9 N 9.345906 12.620999 13.042151 8.930317 10.057721 10 C 7.183431 5.821127 5.936537 3.981151 2.079918 11 C 6.562282 3.992586 5.022286 3.733467 1.345465 12 C 4.052671 3.007922 5.791921 2.422976 1.441442 13 C 4.016805 2.879627 4.879137 1.403913 2.474085 14 C 2.853268 2.985689 5.900336 2.440809 3.830939 15 C 3.744884 3.805697 5.650465 2.942608 5.023450 16 C 1.736253 4.197791 7.174028 2.924945 4.243840 17 C 1.715460 6.296620 9.523710 4.946859 5.864706 18 C 2.542169 6.307088 8.760760 4.033834 5.279972 19 C 8.185515 11.506080 12.151175 7.896989 9.060258 20 C 3.980600 7.581370 9.433503 4.692535 5.971371 21 C 4.701476 8.663759 10.771372 6.005170 6.942604 22 C 6.076017 9.885207 11.550458 6.884109 7.844199 23 C 6.760704 10.151404 11.126389 6.686720 7.897907 24 C 6.290473 9.250407 9.836349 5.538753 7.058427 25 C 4.973136 7.936010 8.919687 4.409115 6.047752 26 C 5.253007 2.376876 3.627204 2.355865 2.964755 27 C 6.423214 3.627371 2.350857 2.644757 3.575681 28 C 7.601599 4.083444 1.345126 4.031299 4.577950 29 C 7.845132 3.620718 2.354897 4.943819 5.055598 30 C 6.921932 2.347264 3.613303 4.794857 4.641073 31 C 5.589435 1.356433 4.072386 3.682812 3.634170 32 H 7.972839 6.895463 6.559203 4.701442 3.121804 33 H 6.742080 3.377116 4.812082 4.220464 2.134189 34 H 4.089790 4.771511 5.745779 0.977837 3.211900 35 H 2.856720 2.263391 6.242224 3.360392 4.109880 36 H 2.452049 7.208274 10.603323 6.008404 6.783312 37 H 4.427791 8.671285 11.300743 6.507894 7.185855 38 H 6.778407 10.746162 12.590593 7.903141 8.684034 39 H 7.116002 9.695148 9.675780 5.733884 7.398831 40 H 4.910445 7.322037 7.927842 3.574211 5.574890 41 H 6.562854 4.515394 2.593796 2.245377 3.690086 42 H 8.884016 4.509233 2.597786 5.988418 6.018441 43 H 7.362261 2.559430 4.513483 5.764919 5.379394 44 H 4.116556 2.312011 6.117321 3.363938 2.073335 45 H 3.467140 3.840441 6.736829 2.723527 2.044197 46 H 4.223152 4.648367 5.540746 2.597663 5.136507 47 H 3.519689 4.382486 6.628163 3.929998 5.937645 48 H 4.645478 3.479621 4.927571 3.331627 5.217505 6 7 8 9 10 6 N 0.000000 7 N 2.263241 0.000000 8 N 4.406616 6.369713 0.000000 9 N 9.054218 11.117866 7.617958 0.000000 10 C 1.321465 1.358149 5.684037 9.804127 0.000000 11 C 2.203908 1.321065 5.609334 11.212728 2.085670 12 C 2.427721 3.594316 3.341485 9.957993 3.464174 13 C 3.271268 4.338264 2.938097 9.937329 4.233049 14 C 4.594936 5.837646 2.467964 10.021606 5.686668 15 C 5.701298 6.828723 3.158242 10.330296 6.702267 16 C 4.694542 6.388014 1.303789 8.880656 5.952075 17 C 5.970503 7.986469 2.304874 7.760544 7.290983 18 C 5.179288 7.298418 1.376069 6.856885 6.480780 19 C 8.122949 10.248387 6.472276 1.163109 8.960782 20 C 5.542760 7.773385 2.454799 5.390086 6.758826 21 C 6.427059 8.686635 3.724218 4.831482 7.606460 22 C 7.139888 9.392409 4.867622 3.508729 8.205710 23 C 7.074451 9.269858 5.075586 2.592412 8.035936 24 C 6.278044 8.416100 4.238747 3.510309 7.233188 25 C 5.461884 7.628919 2.858049 4.833282 6.554334 26 C 3.973281 4.237907 4.397261 11.261240 4.556112 27 C 4.306251 4.256622 5.162061 11.415197 4.608267 28 C 5.374953 4.788853 6.517153 12.725541 5.426793 29 C 6.075889 5.274887 7.189284 13.820927 6.124339 30 C 5.845102 5.255441 6.664882 13.702738 6.084454 31 C 4.863678 4.758056 5.332384 12.488319 5.351594 32 H 2.100195 2.150198 6.305452 9.491980 1.081519 33 H 3.231386 2.149512 6.096750 12.160199 3.145883 34 H 3.214983 4.952535 1.886183 8.089032 4.320528 35 H 5.083484 6.093521 3.317981 10.926396 6.121182 36 H 6.832993 8.878347 3.348573 7.721077 8.142870 37 H 6.788015 9.012860 4.065368 5.637421 7.999435 38 H 7.959567 10.199035 5.828400 3.488145 8.996598 39 H 6.553616 8.563189 4.881274 3.491547 7.378459 40 H 5.083290 7.125487 2.510330 5.649870 6.142679 41 H 4.087319 4.311923 4.908346 10.601585 4.392522 42 H 7.014304 5.982365 8.265805 14.819578 6.934215 43 H 6.649701 5.951896 7.426388 14.619564 6.870868 44 H 3.259885 3.972100 4.056089 10.893545 4.124786 45 H 2.518543 4.198798 2.740854 9.135954 3.755673 46 H 5.583518 6.837719 2.961604 9.584419 6.563016 47 H 6.612339 7.834106 3.474336 10.542480 7.678918 48 H 6.031909 6.810699 4.159367 11.274734 6.882120 11 12 13 14 15 11 C 0.000000 12 C 2.516936 0.000000 13 C 3.319518 1.554343 0.000000 14 C 4.743014 2.546035 1.563071 0.000000 15 C 5.808458 3.914148 2.553022 1.532973 0.000000 16 C 5.410377 2.952548 2.505968 1.501772 2.481257 17 C 7.157778 4.731281 4.782373 3.914771 4.693079 18 C 6.607328 4.329286 4.228226 3.662575 4.347130 19 C 10.254854 8.881792 8.854878 8.891218 9.230991 20 C 7.302321 5.296132 5.227591 4.916989 5.465912 21 C 8.277047 6.319842 6.463805 6.130336 6.765846 22 C 9.144901 7.396017 7.524949 7.324733 7.874035 23 C 9.144354 7.595283 7.558335 7.516222 7.905454 24 C 8.270977 6.769524 6.535786 6.570762 6.833310 25 C 7.307472 5.579113 5.286675 5.210764 5.525657 26 C 3.187601 2.502491 1.520229 2.534752 3.002490 27 C 3.545179 3.557061 2.528893 3.632004 3.689313 28 C 4.178372 4.690047 3.804096 4.784888 4.700275 29 C 4.499593 5.047053 4.346422 5.135871 5.141389 30 C 4.217194 4.365994 3.844301 4.425983 4.669965 31 C 3.568227 3.092203 2.557178 3.118707 3.627770 32 H 3.129988 4.451028 5.157950 6.590125 7.546897 33 H 1.080692 2.850115 3.517539 4.804697 5.818274 34 H 4.332119 2.655291 1.921424 2.481919 3.060584 35 H 4.874115 2.747921 2.170445 1.093234 2.158745 36 H 8.077318 5.684983 5.841289 4.953410 5.698782 37 H 8.519412 6.464247 6.754267 6.299247 7.054318 38 H 9.977309 8.250967 8.485050 8.259080 8.860245 39 H 8.524968 7.239401 6.883702 7.046705 7.167155 40 H 6.772092 5.112797 4.580197 4.582462 4.737704 41 H 3.838509 3.799124 2.721608 3.875399 3.839062 42 H 5.323986 6.092054 5.430713 6.189888 6.113246 43 H 4.887390 5.048852 4.694348 5.099592 5.383630 44 H 2.735433 1.090689 2.193090 2.816893 4.230421 45 H 3.311390 1.091213 2.182002 2.749821 4.184972 46 H 5.975595 4.208245 2.769967 2.165649 1.092299 47 H 6.773588 4.713286 3.507858 2.173164 1.093050 48 H 5.769025 4.234170 2.814718 2.171783 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.432492 0.000000 18 C 2.227445 1.371489 0.000000 19 C 7.727194 6.610968 5.693782 0.000000 20 C 3.590377 2.535794 1.466913 4.226979 0.000000 21 C 4.717102 3.032758 2.500881 3.717191 1.402933 22 C 5.971979 4.410630 3.771937 2.451378 2.423999 23 C 6.314824 5.206234 4.264490 1.429303 2.797677 24 C 5.531629 4.942519 3.759858 2.451927 2.424359 25 C 4.147895 3.760126 2.481725 3.718153 1.402677 26 C 3.850555 6.217697 5.717773 10.209225 6.708550 27 C 4.869837 7.216869 6.520693 10.430625 7.315174 28 C 6.130297 8.517758 7.879979 11.763788 8.699995 29 C 6.576995 8.976486 8.526219 12.819088 9.499181 30 C 5.863981 8.199385 7.934036 12.647947 9.046576 31 C 4.512823 6.827468 6.574138 11.410996 7.713844 32 H 6.739192 7.893999 6.994208 8.744442 7.059006 33 H 5.679193 7.568804 7.151764 11.172383 7.997159 34 H 2.424761 4.144323 3.120722 7.026004 3.715784 35 H 2.120860 4.271110 4.331730 9.782492 5.693996 36 H 3.492125 1.080990 2.214925 6.611273 2.941592 37 H 4.824510 2.747456 2.727721 4.584884 2.162735 38 H 6.863094 5.078877 4.648901 2.671858 3.409189 39 H 6.174789 5.882192 4.631282 2.673324 3.409524 40 H 3.765150 4.025908 2.680485 4.594618 2.152358 41 H 4.890832 7.114599 6.242662 9.660394 6.848288 42 H 7.644998 10.048094 9.606372 13.834840 10.572067 43 H 6.508514 8.761328 8.637636 13.546530 9.826054 44 H 3.365524 5.085671 4.956784 9.801567 6.065337 45 H 2.553826 3.867078 3.481267 8.045353 4.411830 46 H 2.756388 4.800551 4.172001 8.522111 5.053871 47 H 2.703965 4.534207 4.422561 9.434229 5.598366 48 H 3.435154 5.727666 5.398580 10.192866 6.505086 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.411334 1.402803 0.000000 24 C 2.792543 2.430244 1.401888 0.000000 25 C 2.418055 2.792500 2.411248 1.386671 0.000000 26 C 7.970553 9.003274 8.954978 7.855611 6.654815 27 C 8.632866 9.527902 9.278458 8.067859 6.998202 28 C 10.019190 10.912504 10.638139 9.407059 8.364176 29 C 10.783008 11.777419 11.630063 10.453062 9.326912 30 C 10.267563 11.365038 11.381489 10.297182 9.078334 31 C 8.911309 10.035176 10.113908 9.080593 7.827076 32 H 7.813778 8.241388 7.965075 7.218185 6.735148 33 H 9.003202 9.956882 10.011284 9.117113 8.071669 34 H 5.037728 5.926883 5.773611 4.666152 3.477928 35 H 6.797418 8.063830 8.384372 7.524963 6.151561 36 H 2.940050 4.261292 5.278421 5.288983 4.289312 37 H 1.085541 2.135836 3.391211 3.877833 3.405842 38 H 2.150040 1.085143 2.158837 3.411909 3.877595 39 H 3.877751 3.412228 2.158195 1.085230 2.150764 40 H 3.399358 3.877165 3.396416 2.145515 1.084702 41 H 8.182207 8.960966 8.579714 7.318009 6.351974 42 H 11.861748 12.843798 12.667155 11.470474 10.367736 43 H 11.001348 12.151681 12.251189 11.212198 9.959861 44 H 7.010671 8.165529 8.486319 7.727234 6.498835 45 H 5.330526 6.429331 6.739187 6.041099 4.859274 46 H 6.418327 7.397178 7.259503 6.092601 4.865283 47 H 6.812828 7.961715 8.093528 7.110631 5.799043 48 H 7.820118 8.912654 8.891933 7.767331 6.490935 26 27 28 29 30 26 C 0.000000 27 C 1.394675 0.000000 28 C 2.409246 1.387608 0.000000 29 C 2.826782 2.431315 1.387920 0.000000 30 C 2.444839 2.789272 2.385916 1.391862 0.000000 31 C 1.396584 2.382853 2.727290 2.397453 1.386407 32 H 5.525272 5.434680 6.220447 7.010270 7.081270 33 H 3.016672 3.475504 3.844094 3.843006 3.421818 34 H 3.193083 3.611556 4.998408 5.878465 5.632734 35 H 2.760326 4.046632 5.007821 5.060227 4.100071 36 H 7.271977 8.292422 9.588940 10.018018 9.196511 37 H 8.272993 9.077134 10.450185 11.099631 10.459282 38 H 9.978712 10.546666 11.932106 12.768138 12.311449 39 H 8.082780 8.108939 9.392731 10.531493 10.518260 40 H 5.845494 6.076500 7.420620 8.430255 8.270600 41 H 2.146805 1.082975 2.149749 3.407600 3.872158 42 H 3.911222 3.407893 2.149547 1.084654 2.165686 43 H 3.412956 3.873687 3.384207 2.165786 1.084944 44 H 2.733328 3.969280 4.898393 4.949977 4.022264 45 H 3.452969 4.466265 5.684650 6.107063 5.411032 46 H 3.330436 3.686616 4.788991 5.494754 5.261247 47 H 4.010436 4.750036 5.682056 6.005750 5.437527 48 H 2.665565 3.207358 3.968685 4.287084 3.890880 31 32 33 34 35 31 C 0.000000 32 H 6.388732 0.000000 33 H 2.975052 4.161646 0.000000 34 H 4.429254 4.947794 4.905631 0.000000 35 H 2.820253 7.100428 4.729536 3.486591 0.000000 36 H 7.826287 8.696384 8.495531 5.183637 5.218151 37 H 9.079552 8.275041 9.181723 5.566510 6.814010 38 H 10.967018 8.988666 10.794977 6.949080 8.936843 39 H 9.380065 7.272251 9.393907 4.964931 8.061775 40 H 7.077320 6.392394 7.492583 2.709173 5.604016 41 H 3.371051 5.070293 4.050723 3.173846 4.530266 42 H 3.392059 7.771251 4.605339 6.933629 6.069736 43 H 2.137514 7.887768 3.957876 6.553597 4.570699 44 H 2.790812 5.162012 2.696517 3.638389 2.573173 45 H 4.093679 4.605114 3.798253 2.549026 3.051962 46 H 4.262084 7.296998 6.143936 2.625910 3.063590 47 H 4.436273 8.521702 6.748955 3.875863 2.519291 48 H 3.083314 7.767626 5.618493 3.725709 2.482701 36 37 38 39 40 36 H 0.000000 37 H 2.325529 0.000000 38 H 4.727758 2.463744 0.000000 39 H 6.302879 4.963001 4.305990 0.000000 40 H 4.755703 4.301192 4.962277 2.478863 0.000000 41 H 8.189813 8.737907 10.000756 7.257151 5.388307 42 H 11.086188 12.184178 13.838914 11.506885 9.451558 43 H 9.709778 11.109620 13.067229 11.485266 9.192486 44 H 5.972216 7.012810 8.966855 8.253484 6.074140 45 H 4.766427 5.422739 7.241685 6.626781 4.571588 46 H 5.816743 6.864342 8.428675 6.312188 3.970578 47 H 5.434117 7.013933 8.902421 7.516027 5.117241 48 H 6.732820 8.113139 9.909961 8.021582 5.637024 41 42 43 44 45 41 H 0.000000 42 H 4.293190 0.000000 43 H 4.956637 2.524404 0.000000 44 H 4.456918 5.946266 4.501781 0.000000 45 H 4.541046 7.162565 6.063653 1.773777 0.000000 46 H 3.524681 6.459271 6.096561 4.760023 4.396397 47 H 4.917861 6.929675 6.018878 4.919213 4.841859 48 H 3.562064 5.192579 4.591947 4.423340 4.742866 46 47 48 46 H 0.000000 47 H 1.776423 0.000000 48 H 1.773675 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330294 0.0738123 0.0661561 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0741998621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0198119962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000175 -0.000050 0.000051 Rot= 1.000000 0.000001 0.000000 -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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3110 1496. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 6 cycles NFock= 6 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 0.000001461 -0.000001951 0.000001708 2 9 0.000002417 -0.000002937 -0.000002238 3 9 0.000007768 0.000001886 -0.000002464 4 8 0.000005962 0.000001361 -0.000003166 5 7 -0.000003325 0.000008041 -0.000001089 6 7 0.000001553 0.000001803 0.000007753 7 7 -0.000001121 0.000004911 0.000002067 8 7 -0.000006866 0.000002313 -0.000006439 9 7 -0.000005372 0.000003381 -0.000003608 10 6 -0.000007188 -0.000002017 -0.000001043 11 6 -0.000007289 -0.000006300 0.000004714 12 6 -0.000000272 -0.000008313 -0.000004593 13 6 -0.000004094 0.000005479 -0.000002880 14 6 0.000009047 0.000000043 0.000002293 15 6 0.000000787 0.000001188 0.000002079 16 6 0.000002229 -0.000010820 -0.000000067 17 6 -0.000002410 -0.000002790 -0.000004878 18 6 0.000003352 -0.000002474 0.000004353 19 6 0.000008761 -0.000001212 0.000008612 20 6 0.000000824 -0.000000283 -0.000002494 21 6 0.000000032 -0.000003261 -0.000004148 22 6 -0.000000418 -0.000000254 -0.000004422 23 6 -0.000003216 0.000000798 -0.000001259 24 6 -0.000002587 0.000002472 0.000000733 25 6 -0.000000679 0.000002922 0.000002330 26 6 0.000001688 0.000000295 0.000000838 27 6 0.000005734 -0.000000132 0.000000114 28 6 -0.000010349 0.000004472 0.000007699 29 6 0.000007781 0.000000967 -0.000004199 30 6 0.000001765 -0.000001535 0.000002110 31 6 -0.000005318 0.000003438 0.000001130 32 1 -0.000003004 0.000004044 0.000002530 33 1 -0.000001988 0.000002925 0.000000132 34 1 0.000000433 -0.000003671 0.000005293 35 1 -0.000001134 0.000000563 -0.000002051 36 1 -0.000001774 -0.000002800 -0.000001958 37 1 -0.000001786 -0.000002857 0.000000686 38 1 -0.000001790 -0.000001264 0.000000307 39 1 0.000001701 0.000001609 0.000000631 40 1 0.000002471 -0.000000031 -0.000000389 41 1 0.000000716 0.000003139 0.000000431 42 1 0.000000690 0.000001536 0.000001701 43 1 -0.000000488 -0.000000536 -0.000000776 44 1 -0.000002141 0.000001700 -0.000002258 45 1 -0.000000861 -0.000000763 0.000002051 46 1 0.000002687 0.000000432 -0.000000764 47 1 0.000002598 -0.000003687 -0.000002506 48 1 0.000003013 -0.000001828 -0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010820 RMS 0.000003630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009054 RMS 0.000001775 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= -9.67D-09 DEPred=-1.22D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 9.79D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00269 0.00323 0.00391 0.00772 0.00852 Eigenvalues --- 0.01017 0.01169 0.01304 0.01589 0.01636 Eigenvalues --- 0.01802 0.01885 0.02045 0.02064 0.02125 Eigenvalues --- 0.02133 0.02159 0.02169 0.02171 0.02174 Eigenvalues --- 0.02185 0.02201 0.02204 0.02213 0.02217 Eigenvalues --- 0.02228 0.02240 0.02244 0.02250 0.02353 Eigenvalues --- 0.02367 0.02452 0.02523 0.02568 0.03233 Eigenvalues --- 0.04472 0.04787 0.04855 0.05150 0.05466 Eigenvalues --- 0.05573 0.05641 0.05842 0.06064 0.06674 Eigenvalues --- 0.06817 0.08411 0.08429 0.09374 0.12537 Eigenvalues --- 0.15612 0.15738 0.15957 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16010 0.16028 0.16189 0.16372 0.16822 Eigenvalues --- 0.18853 0.19593 0.20718 0.22029 0.22315 Eigenvalues --- 0.22556 0.22921 0.23381 0.23496 0.23768 Eigenvalues --- 0.24234 0.24641 0.24887 0.24974 0.24998 Eigenvalues --- 0.25019 0.25081 0.25523 0.25866 0.26009 Eigenvalues --- 0.26991 0.28304 0.29007 0.30177 0.30453 Eigenvalues --- 0.31136 0.33081 0.34123 0.34455 0.34497 Eigenvalues --- 0.34543 0.34613 0.34768 0.34995 0.35282 Eigenvalues --- 0.35360 0.35388 0.35398 0.35431 0.35435 Eigenvalues --- 0.35650 0.35877 0.35913 0.36082 0.36574 Eigenvalues --- 0.40235 0.40965 0.41583 0.41872 0.42320 Eigenvalues --- 0.42859 0.43490 0.44982 0.45377 0.46311 Eigenvalues --- 0.46536 0.46733 0.46893 0.47019 0.47407 Eigenvalues --- 0.47744 0.47844 0.49026 0.49621 0.52361 Eigenvalues --- 0.52881 0.53684 0.54221 0.56100 0.59539 Eigenvalues --- 0.63502 0.66720 1.26052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.81855378D-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: 0.87274 0.12726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017020 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 3.28104 0.00000 -0.00000 0.00001 0.00000 3.28105 R2 3.24175 -0.00000 0.00000 -0.00001 -0.00001 3.24174 R3 2.56329 -0.00000 0.00000 -0.00001 -0.00001 2.56328 R4 2.54192 0.00001 -0.00000 0.00001 0.00001 2.54193 R5 2.65301 0.00001 0.00000 0.00001 0.00001 2.65302 R6 1.84784 0.00001 -0.00000 0.00001 0.00001 1.84786 R7 2.54927 0.00000 -0.00000 0.00001 0.00001 2.54928 R8 2.54256 -0.00001 0.00000 -0.00001 -0.00001 2.54255 R9 2.72393 -0.00000 -0.00000 0.00000 0.00000 2.72393 R10 2.49721 -0.00000 0.00000 -0.00001 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 -0.00000 0.00000 0.00000 2.49645 R13 2.46380 -0.00001 0.00000 -0.00002 -0.00002 2.46379 R14 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60040 R15 2.19796 -0.00001 0.00000 -0.00001 -0.00001 2.19795 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04222 R18 2.93728 -0.00000 0.00000 -0.00002 -0.00002 2.93727 R19 2.06110 0.00000 -0.00000 0.00001 0.00001 2.06111 R20 2.06209 0.00000 -0.00000 0.00001 0.00001 2.06210 R21 2.95378 -0.00000 0.00000 0.00000 0.00000 2.95378 R22 2.87282 -0.00000 0.00000 -0.00001 -0.00001 2.87281 R23 2.89690 -0.00000 0.00000 -0.00002 -0.00001 2.89689 R24 2.83794 -0.00000 0.00000 -0.00001 -0.00001 2.83793 R25 2.06591 0.00000 -0.00000 0.00001 0.00001 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R27 2.06557 0.00000 -0.00000 0.00001 0.00001 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59174 0.00000 -0.00000 0.00000 0.00000 2.59174 R30 2.04278 0.00000 -0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00001 -0.00001 2.77205 R32 2.70099 0.00000 -0.00000 0.00001 0.00001 2.70100 R33 2.65116 -0.00000 0.00000 -0.00001 -0.00001 2.65115 R34 2.65067 -0.00000 0.00000 -0.00001 -0.00001 2.65067 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 -0.00000 0.00000 0.00000 2.05138 R37 2.65091 -0.00000 0.00000 -0.00001 -0.00001 2.65090 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R43 2.63555 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63916 0.00000 -0.00000 0.00001 0.00000 2.63917 R45 2.62220 -0.00000 0.00000 -0.00001 -0.00001 2.62219 R46 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62279 -0.00000 0.00000 -0.00001 -0.00001 2.62278 R48 2.63024 0.00000 -0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 -0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 -0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85306 0.00000 0.00000 0.00002 0.00002 1.85308 A3 1.91562 0.00000 0.00000 0.00001 0.00001 1.91563 A4 2.10981 0.00000 0.00000 0.00000 0.00000 2.10982 A5 2.25344 -0.00001 -0.00000 -0.00001 -0.00002 2.25342 A6 1.78559 -0.00000 -0.00000 -0.00001 -0.00001 1.78558 A7 1.78427 -0.00000 -0.00000 -0.00001 -0.00001 1.78426 A8 1.96197 0.00000 -0.00000 0.00001 0.00001 1.96197 A9 2.01157 0.00000 0.00000 0.00001 0.00001 2.01158 A10 2.12114 -0.00000 -0.00000 0.00000 0.00000 2.12114 A11 2.15045 -0.00000 0.00000 -0.00002 -0.00002 2.15044 A12 1.92766 0.00000 -0.00000 0.00000 0.00000 1.92767 A13 2.14378 0.00000 -0.00000 0.00001 0.00001 2.14379 A14 2.21172 -0.00000 0.00000 -0.00001 -0.00001 2.21170 A15 1.94246 0.00000 -0.00000 0.00002 0.00002 1.94248 A16 1.90499 -0.00000 -0.00000 -0.00003 -0.00003 1.90496 A17 1.86434 0.00000 0.00001 -0.00001 -0.00001 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0.00001 -0.01150 D80 3.10955 0.00000 -0.00000 0.00003 0.00002 3.10958 D81 -3.13526 -0.00000 0.00000 -0.00001 -0.00001 -3.13527 D82 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D83 0.00809 -0.00000 0.00000 -0.00001 -0.00001 0.00808 D84 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D85 0.00690 -0.00000 0.00000 -0.00001 -0.00001 0.00690 D86 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D87 -3.11439 -0.00000 0.00000 -0.00002 -0.00002 -3.11440 D88 0.01695 -0.00000 0.00000 -0.00001 -0.00001 0.01695 D89 3.13925 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D90 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D91 0.00784 -0.00000 -0.00000 -0.00001 -0.00001 0.00783 D92 -3.13017 -0.00000 0.00000 -0.00001 -0.00001 -3.13018 D93 3.14057 0.00000 0.00000 0.00001 0.00001 3.14058 D94 0.00236 0.00000 0.00000 0.00001 0.00001 0.00237 D95 -0.00461 0.00000 0.00000 0.00001 0.00001 -0.00460 D96 3.14037 0.00000 -0.00000 0.00001 0.00001 3.14037 D97 -0.00012 -0.00000 -0.00000 0.00000 0.00000 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-0.00002 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13951 D117 0.00044 0.00000 -0.00000 0.00001 0.00001 0.00045 D118 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D119 -3.14015 -0.00000 -0.00000 0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13115 0.00000 0.00001 -0.00002 -0.00002 3.13113 D122 0.00076 -0.00000 0.00000 -0.00001 -0.00001 0.00076 D123 -0.00965 -0.00000 0.00001 -0.00002 -0.00002 -0.00967 D124 -3.14004 -0.00000 -0.00000 -0.00000 -0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000946 0.000006 NO RMS Displacement 0.000170 0.000004 NO Predicted change in Energy=-3.153082D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995986 7.979113 6.699910 2 9 0 -2.025429 10.793226 2.825113 3 9 0 2.451709 9.493024 0.044112 4 8 0 1.048638 8.394898 4.494228 5 7 0 1.086014 11.149167 5.102166 6 7 0 2.096990 10.861959 5.947920 7 7 0 2.723950 12.460268 4.473258 8 7 0 -0.528070 7.361640 6.474199 9 7 0 3.815201 4.276022 11.919197 10 6 0 3.051899 11.675167 5.531859 11 6 0 1.478456 12.094135 4.228504 12 6 0 -0.145774 10.401515 5.140540 13 6 0 -0.086205 9.166668 4.198436 14 6 0 -1.387663 8.317670 4.367568 15 6 0 -1.372966 7.095155 3.442784 16 6 0 -1.517995 7.870540 5.795293 17 6 0 -2.201429 7.295378 8.057839 18 6 0 -0.887289 7.037139 7.762310 19 6 0 3.017810 4.747426 11.215804 20 6 0 0.113362 6.455757 8.663702 21 6 0 -0.088797 6.424103 10.051627 22 6 0 0.858486 5.861935 10.892585 23 6 0 2.036679 5.325656 10.352115 24 6 0 2.254533 5.360092 8.967688 25 6 0 1.297879 5.921494 8.135525 26 6 0 0.055843 9.646928 2.763076 27 6 0 1.196455 9.331234 2.025197 28 6 0 1.340257 9.811826 0.731443 29 6 0 0.380254 10.610162 0.125337 30 6 0 -0.763057 10.931785 0.851067 31 6 0 -0.904351 10.449580 2.143213 32 1 0 4.018612 11.706697 6.015755 33 1 0 0.832365 12.479224 3.452506 34 1 0 0.863552 7.954207 5.347289 35 1 0 -2.244426 8.950229 4.120597 36 1 0 -2.739369 7.102196 8.975359 37 1 0 -0.985216 6.859092 10.482462 38 1 0 0.698978 5.842605 11.965767 39 1 0 3.167962 4.945060 8.554022 40 1 0 1.458112 5.943988 7.062958 41 1 0 1.968570 8.716771 2.471407 42 1 0 0.527803 10.969256 -0.887457 43 1 0 -1.546196 11.552308 0.428280 44 1 0 -0.971813 11.058683 4.865948 45 1 0 -0.284915 10.074998 6.172421 46 1 0 -0.491690 6.482739 3.646281 47 1 0 -2.267419 6.486078 3.596878 48 1 0 -1.343670 7.408219 2.395870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886233 0.000000 3 F 8.733210 5.428559 0.000000 4 O 4.625678 4.241204 4.793539 0.000000 5 N 5.409691 3.872046 5.494711 2.820813 0.000000 6 N 5.900399 5.172136 6.070812 3.049370 1.349022 7 N 7.599764 5.296415 5.338163 4.397084 2.190285 8 N 2.553983 5.228164 7.400533 2.733846 4.339712 9 N 9.345914 12.620986 13.042004 8.930240 10.057857 10 C 7.183458 5.820958 5.936105 3.981194 2.079908 11 C 6.562156 3.992378 5.022165 3.733592 1.345459 12 C 4.052577 3.007947 5.791878 2.422984 1.441443 13 C 4.016776 2.879635 4.879131 1.403919 2.474091 14 C 2.853269 2.985681 5.900382 2.440813 3.830938 15 C 3.744923 3.805648 5.650565 2.942623 5.023459 16 C 1.736255 4.197803 7.174056 2.924948 4.243899 17 C 1.715455 6.296613 9.523716 4.946837 5.864722 18 C 2.542167 6.307096 8.760756 4.033817 5.280062 19 C 8.185526 11.506071 12.151044 7.896916 9.060391 20 C 3.980595 7.581371 9.433461 4.692496 5.971489 21 C 4.701469 8.663850 10.771389 6.005205 6.942879 22 C 6.076012 9.885278 11.550435 6.884115 7.844460 23 C 6.760707 10.151395 11.126281 6.686652 7.898038 24 C 6.290472 9.250311 9.836168 5.538598 7.058405 25 C 4.973134 7.935908 8.919536 4.408956 6.047703 26 C 5.252993 2.376877 3.627206 2.355867 2.964679 27 C 6.423219 3.627372 2.350858 2.644748 3.575587 28 C 7.601608 4.083436 1.345133 4.031287 4.577810 29 C 7.845153 3.620720 2.354893 4.943818 5.055438 30 C 6.921938 2.347262 3.613299 4.794857 4.640923 31 C 5.589422 1.356428 4.072390 3.682819 3.634058 32 H 7.972926 6.895293 6.558662 4.701469 3.121797 33 H 6.741878 3.376863 4.812153 4.220626 2.134190 34 H 4.089773 4.771542 5.745771 0.977844 3.212062 35 H 2.856706 2.263378 6.242278 3.360396 4.109822 36 H 2.452040 7.208255 10.603326 6.008378 6.783299 37 H 4.427792 8.671474 11.300850 6.508012 7.186259 38 H 6.778398 10.746283 12.590611 7.903187 8.684377 39 H 7.116001 9.694986 9.675513 5.733659 7.398699 40 H 4.910451 7.321851 7.927616 3.573934 5.574679 41 H 6.562866 4.515397 2.593791 2.245369 3.690034 42 H 8.884042 4.509230 2.597786 5.988415 6.018268 43 H 7.362267 2.559429 4.513477 5.764923 5.379244 44 H 4.116364 2.312052 6.117343 3.363949 2.073315 45 H 3.467115 3.840536 6.736763 2.723497 2.044195 46 H 4.223184 4.648330 5.540851 2.597685 5.136564 47 H 3.519770 4.382432 6.628276 3.930021 5.937660 48 H 4.645517 3.479557 4.927685 3.331633 5.217480 6 7 8 9 10 6 N 0.000000 7 N 2.263250 0.000000 8 N 4.406830 6.369883 0.000000 9 N 9.054445 11.118216 7.617943 0.000000 10 C 1.321463 1.358150 5.684250 9.804492 0.000000 11 C 2.203913 1.321066 5.609438 11.212940 2.085663 12 C 2.427727 3.594308 3.341502 9.957970 3.464164 13 C 3.271245 4.338237 2.938106 9.937281 4.232999 14 C 4.594968 5.837607 2.467951 10.021568 5.686657 15 C 5.701326 6.828692 3.158217 10.330255 6.702251 16 C 4.694678 6.388073 1.303780 8.880639 5.952186 17 C 5.970650 7.986531 2.304872 7.760569 7.291130 18 C 5.179496 7.298578 1.376070 6.856887 6.481004 19 C 8.123178 10.248718 6.472264 1.163106 8.961137 20 C 5.543002 7.773619 2.454788 5.390094 6.759118 21 C 6.427492 8.687062 3.724236 4.831488 7.606967 22 C 7.140298 9.392856 4.867627 3.508734 8.206224 23 C 7.074689 9.270167 5.075570 2.592416 8.036282 24 C 6.278086 8.416220 4.238698 3.510314 7.233317 25 C 5.461904 7.628988 2.857992 4.833287 6.554419 26 C 3.973137 4.237736 4.397264 11.261171 4.555905 27 C 4.306024 4.256418 5.162064 11.415089 4.607969 28 C 5.374668 4.788531 6.517154 12.725420 5.426394 29 C 6.075611 5.274487 7.189297 13.820830 6.123920 30 C 5.844882 5.255068 6.664890 13.702669 6.084104 31 C 4.863527 4.757788 5.332391 12.488269 5.351345 32 H 2.100194 2.150190 6.305713 9.492468 1.081519 33 H 3.231394 2.149508 6.096809 12.160374 3.145877 34 H 3.215144 4.952737 1.886179 8.088959 4.320703 35 H 5.083475 6.093399 3.317971 10.926365 6.121111 36 H 6.833123 8.878384 3.348575 7.721129 8.143005 37 H 6.788595 9.013414 4.065429 5.637416 8.000084 38 H 7.960078 10.199592 5.828417 3.488151 8.997232 39 H 6.553506 8.563185 4.881207 3.491553 7.378433 40 H 5.083101 7.125363 2.510238 5.649870 6.142543 41 H 4.087110 4.311818 4.908354 10.601464 4.392274 42 H 7.014003 5.981926 8.265817 14.819472 6.933757 43 H 6.649497 5.951503 7.426400 14.619511 6.870523 44 H 3.259895 3.972066 4.056046 10.893499 4.124772 45 H 2.518567 4.198803 2.740895 9.135891 3.755688 46 H 5.583580 6.837769 2.961571 9.584365 6.563058 47 H 6.612398 7.834077 3.474323 10.542468 7.678929 48 H 6.031876 6.810600 4.159343 11.274679 6.882027 11 12 13 14 15 11 C 0.000000 12 C 2.516922 0.000000 13 C 3.319507 1.554335 0.000000 14 C 4.742959 2.546013 1.563073 0.000000 15 C 5.808422 3.914127 2.553024 1.532966 0.000000 16 C 5.410388 2.952546 2.505978 1.501769 2.481240 17 C 7.157752 4.731219 4.782352 3.914766 4.693099 18 C 6.607400 4.329265 4.228218 3.662568 4.347131 19 C 10.255052 8.881768 8.854833 8.891185 9.230958 20 C 7.302449 5.296114 5.227568 4.916966 5.465893 21 C 8.277337 6.319955 6.463863 6.130349 6.765812 22 C 9.145199 7.396104 7.524981 7.324730 7.873992 23 C 9.144535 7.595259 7.558292 7.516187 7.905420 24 C 8.271003 6.769377 6.535659 6.570689 6.833283 25 C 7.307456 5.578947 5.286541 5.210690 5.525641 26 C 3.187496 2.502477 1.520225 2.534765 3.002506 27 C 3.545097 3.557027 2.528886 3.632036 3.689380 28 C 4.178214 4.690006 3.804085 4.784920 4.700345 29 C 4.499356 5.047029 4.346423 5.135910 5.141450 30 C 4.216932 4.365983 3.844300 4.426004 4.669980 31 C 3.568020 3.092203 2.557179 3.118715 3.627761 32 H 3.129979 4.451024 5.157899 6.590132 7.546894 33 H 1.080694 2.850104 3.517557 4.804623 5.818228 34 H 4.332296 2.655334 1.921448 2.481920 3.060575 35 H 4.873976 2.747882 2.170443 1.093237 2.158743 36 H 8.077260 5.684898 5.841260 4.953405 5.698815 37 H 8.519821 6.464484 6.754415 6.299313 7.054300 38 H 9.977697 8.251120 8.485125 8.259095 8.860196 39 H 8.524893 7.239171 6.883509 7.046603 7.167126 40 H 6.771916 5.112503 4.579964 4.582350 4.737706 41 H 3.838514 3.799090 2.721605 3.875437 3.839151 42 H 5.323735 6.092026 5.430712 6.189928 6.113311 43 H 4.887106 5.048852 4.694351 5.099609 5.383629 44 H 2.735381 1.090693 2.193079 2.816819 4.230352 45 H 3.311375 1.091216 2.182010 2.749864 4.185001 46 H 5.975635 4.208238 2.769976 2.165639 1.092297 47 H 6.773540 4.713271 3.507867 2.173169 1.093054 48 H 5.768947 4.234146 2.814712 2.171780 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432490 0.000000 18 C 2.227443 1.371491 0.000000 19 C 7.727180 6.610995 5.693787 0.000000 20 C 3.590363 2.535801 1.466907 4.226990 0.000000 21 C 4.717115 3.032742 2.500876 3.717198 1.402928 22 C 5.971980 4.410626 3.771931 2.451384 2.423996 23 C 6.314806 5.206252 4.264488 1.429310 2.797681 24 C 5.531582 4.942545 3.759849 2.451934 2.424356 25 C 4.147844 3.760152 2.481716 3.718160 1.402672 26 C 3.850566 6.217683 5.717765 10.209162 6.708522 27 C 4.869855 7.216862 6.520684 10.430527 7.315136 28 C 6.130315 8.517754 7.879970 11.763679 8.699954 29 C 6.577026 8.976495 8.526224 12.819003 9.499157 30 C 5.864002 8.199386 7.934039 12.647886 9.046557 31 C 4.512836 6.827459 6.574137 11.410951 7.713827 32 H 6.739342 7.894223 6.994504 8.744917 7.059389 33 H 5.679156 7.568702 7.151776 11.172540 7.997229 34 H 2.424762 4.144302 3.120702 7.025933 3.715741 35 H 2.120858 4.271096 4.331721 9.782466 5.693975 36 H 3.492124 1.080991 2.214931 6.611327 2.941613 37 H 4.824566 2.747420 2.727732 4.584882 2.162740 38 H 6.863107 5.078859 4.648894 2.671862 3.409184 39 H 6.174723 5.882223 4.631270 2.673330 3.409519 40 H 3.765075 4.025951 2.680481 4.594621 2.152357 41 H 4.890855 7.114596 6.242655 9.660284 6.848248 42 H 7.645029 10.048105 9.606377 13.834747 10.572042 43 H 6.508536 8.761333 8.637644 13.546485 9.826044 44 H 3.365450 5.085528 4.956700 9.801517 6.065267 45 H 2.553888 3.867054 3.481261 8.045292 4.411803 46 H 2.756364 4.800566 4.171995 8.522064 5.053842 47 H 2.703960 4.534259 4.422584 9.434225 5.598370 48 H 3.435142 5.727685 5.398579 10.192819 6.505063 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.411334 1.402798 0.000000 24 C 2.792533 2.430231 1.401886 0.000000 25 C 2.418044 2.792489 2.411249 1.386670 0.000000 26 C 7.970603 9.003296 8.954921 7.855470 6.654677 27 C 8.632895 9.527898 9.278373 8.067694 6.998052 28 C 10.019216 10.912495 10.638047 9.406889 8.364024 29 C 10.783058 11.777436 11.629993 10.452910 9.326776 30 C 10.267626 11.365073 11.381438 10.297045 9.078205 31 C 8.911375 10.035218 10.113868 9.080467 7.826952 32 H 7.814402 8.242034 7.965536 7.218399 6.735309 33 H 9.003412 9.957107 10.011419 9.117117 8.071629 34 H 5.037756 5.926883 5.773542 4.665999 3.477761 35 H 6.797438 8.063836 8.384343 7.524892 6.151488 36 H 2.940016 4.261287 5.278465 5.289049 4.289377 37 H 1.085542 2.135828 3.391205 3.877823 3.405838 38 H 2.150037 1.085143 2.158832 3.411898 3.877584 39 H 3.877741 3.412216 2.158192 1.085230 2.150761 40 H 3.399350 3.877155 3.396414 2.145510 1.084703 41 H 8.182227 8.960950 8.579619 7.317837 6.351821 42 H 11.861795 12.843811 12.667080 11.470318 10.367600 43 H 11.001423 12.151730 12.251151 11.212072 9.959742 44 H 7.010729 8.165571 8.486263 7.727064 6.498642 45 H 5.330641 6.429402 6.739131 6.040914 4.859075 46 H 6.418272 7.397114 7.259456 6.092573 4.865271 47 H 6.812784 7.961670 8.093520 7.110660 5.799088 48 H 7.820090 8.912612 8.891888 7.767283 6.490899 26 27 28 29 30 26 C 0.000000 27 C 1.394677 0.000000 28 C 2.409241 1.387604 0.000000 29 C 2.826787 2.431318 1.387916 0.000000 30 C 2.444838 2.789270 2.385906 1.391863 0.000000 31 C 1.396586 2.382857 2.727286 2.397461 1.386408 32 H 5.525044 5.434331 6.219974 7.009783 7.080879 33 H 3.016655 3.475574 3.844106 3.842896 3.421611 34 H 3.193095 3.611555 4.998403 5.878474 5.632747 35 H 2.760342 4.046669 5.007860 5.060279 4.100103 36 H 7.271955 8.292411 9.588930 10.018021 9.196504 37 H 8.273135 9.077253 10.450303 11.099778 10.459444 38 H 9.978779 10.546704 11.932141 12.768201 12.311534 39 H 8.082568 8.108694 9.392478 10.531259 10.518046 40 H 5.845264 6.076261 7.420387 8.430038 8.270387 41 H 2.146809 1.082973 2.149743 3.407598 3.872154 42 H 3.911226 3.407897 2.149550 1.084653 2.165684 43 H 3.412957 3.873686 3.384198 2.165784 1.084945 44 H 2.733350 3.969298 4.898413 4.950015 4.022307 45 H 3.452969 4.466219 5.684601 6.107052 5.411055 46 H 3.330455 3.686688 4.789063 5.494811 5.261262 47 H 4.010454 4.750107 5.682134 6.005817 5.437545 48 H 2.665576 3.207433 3.968767 4.287152 3.890893 31 32 33 34 35 31 C 0.000000 32 H 6.388465 0.000000 33 H 2.974876 4.161636 0.000000 34 H 4.429274 4.947973 4.905808 0.000000 35 H 2.820266 7.100380 4.729355 3.486597 0.000000 36 H 7.826269 8.696608 8.495388 5.183614 5.218133 37 H 9.079715 8.275811 9.182035 5.566617 6.814088 38 H 10.967107 8.989449 10.795282 6.949115 8.936870 39 H 9.379869 7.272286 9.393833 4.964716 8.061673 40 H 7.077110 6.392309 7.492412 2.708875 5.603906 41 H 3.371055 5.069983 4.050873 3.173841 4.530305 42 H 3.392063 7.770708 4.605219 6.933636 6.069788 43 H 2.137515 7.887383 3.957609 6.553615 4.570727 44 H 2.790850 5.162007 2.696444 3.638410 2.573067 45 H 4.093718 4.605142 3.798231 2.549034 3.052011 46 H 4.262080 7.297052 6.143981 2.625895 3.063587 47 H 4.436265 8.521738 6.748875 3.875864 2.519296 48 H 3.083296 7.767532 5.618425 3.725696 2.482708 36 37 38 39 40 36 H 0.000000 37 H 2.325406 0.000000 38 H 4.727721 2.463727 0.000000 39 H 6.302962 4.962992 4.305982 0.000000 40 H 4.755794 4.301195 4.962267 2.478853 0.000000 41 H 8.189807 8.738011 10.000779 7.256896 5.388064 42 H 11.086194 12.184324 13.838975 11.506646 9.451344 43 H 9.709774 11.109796 13.067331 11.485064 9.192284 44 H 5.972043 7.012987 8.966964 8.253242 6.073837 45 H 4.766377 5.423000 7.241826 6.626510 4.571262 46 H 5.816774 6.864298 8.428600 6.312165 3.970600 47 H 5.434188 7.013876 8.902353 7.516075 5.117339 48 H 6.732852 8.113138 9.909919 8.021522 5.636992 41 42 43 44 45 41 H 0.000000 42 H 4.293188 0.000000 43 H 4.956634 2.524398 0.000000 44 H 4.456931 5.946302 4.501831 0.000000 45 H 4.540978 7.162548 6.063698 1.773792 0.000000 46 H 3.524785 6.459333 6.096560 4.759975 4.396414 47 H 4.917955 6.929748 6.018876 4.919132 4.841910 48 H 3.562156 5.192652 4.591939 4.423285 4.742891 46 47 48 46 H 0.000000 47 H 1.776420 0.000000 48 H 1.773672 1.773718 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330316 0.0738123 0.0661561 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0815462240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0271576880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000136 -0.000010 0.000042 Rot= 1.000000 0.000001 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1356 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2252 849. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 5 cycles NFock= 5 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 -0.000001089 -0.000004023 -0.000001759 2 9 -0.000000092 -0.000002333 -0.000000488 3 9 0.000004083 0.000002318 0.000000393 4 8 0.000003922 0.000001101 0.000000286 5 7 -0.000004997 0.000000509 0.000001169 6 7 -0.000000248 0.000001619 0.000000938 7 7 -0.000001792 0.000000305 0.000002017 8 7 -0.000001583 -0.000001735 -0.000001965 9 7 -0.000000493 0.000001593 0.000000450 10 6 -0.000001431 0.000004737 0.000003340 11 6 -0.000005420 0.000000394 0.000002098 12 6 -0.000001167 -0.000000339 -0.000001570 13 6 -0.000002566 -0.000001668 0.000002918 14 6 0.000004480 0.000001956 -0.000000838 15 6 -0.000000479 -0.000001646 -0.000002211 16 6 -0.000000746 0.000000053 0.000000184 17 6 0.000000670 -0.000001607 -0.000002628 18 6 0.000000188 -0.000003474 0.000001644 19 6 -0.000000158 0.000001733 0.000001393 20 6 -0.000000819 0.000000047 -0.000002447 21 6 -0.000000792 -0.000002899 0.000000885 22 6 -0.000002851 0.000000597 -0.000000563 23 6 0.000001782 -0.000000749 0.000000282 24 6 -0.000000215 0.000001291 -0.000000070 25 6 0.000003025 0.000000545 -0.000000375 26 6 0.000001162 -0.000000169 -0.000001400 27 6 0.000002319 0.000000421 0.000001027 28 6 -0.000001525 0.000004061 0.000001820 29 6 0.000002899 0.000000547 -0.000001135 30 6 0.000000580 -0.000000600 0.000001725 31 6 -0.000000244 0.000001490 -0.000001457 32 1 -0.000002864 0.000003134 0.000003047 33 1 -0.000001538 0.000001566 0.000001162 34 1 -0.000001121 0.000001604 -0.000000971 35 1 0.000000366 -0.000001359 -0.000001809 36 1 -0.000001461 -0.000002937 -0.000002565 37 1 -0.000000978 -0.000002892 -0.000000372 38 1 -0.000001797 -0.000001104 0.000000043 39 1 0.000001904 0.000001714 0.000000459 40 1 0.000002124 -0.000000220 0.000000979 41 1 0.000001263 0.000002502 0.000001238 42 1 0.000001446 0.000001604 0.000000954 43 1 -0.000000142 -0.000000516 -0.000000194 44 1 -0.000002093 -0.000001280 -0.000000437 45 1 -0.000002607 -0.000001670 -0.000000308 46 1 0.000004115 -0.000000524 -0.000000684 47 1 0.000004034 -0.000001741 -0.000002195 48 1 0.000002945 -0.000001957 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005420 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003647 RMS 0.000000848 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= -3.72D-09 DEPred=-3.15D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.14D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00323 0.00374 0.00619 0.00822 Eigenvalues --- 0.00991 0.01164 0.01379 0.01582 0.01637 Eigenvalues --- 0.01802 0.01886 0.02047 0.02065 0.02124 Eigenvalues --- 0.02133 0.02155 0.02169 0.02171 0.02176 Eigenvalues --- 0.02189 0.02201 0.02203 0.02214 0.02217 Eigenvalues --- 0.02228 0.02238 0.02244 0.02262 0.02349 Eigenvalues --- 0.02395 0.02476 0.02542 0.02632 0.03242 Eigenvalues --- 0.04503 0.04837 0.04871 0.05162 0.05492 Eigenvalues --- 0.05576 0.05644 0.05804 0.06055 0.06646 Eigenvalues --- 0.06803 0.08409 0.08446 0.09516 0.12524 Eigenvalues --- 0.15135 0.15681 0.15893 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16018 0.16040 0.16172 0.16526 0.16844 Eigenvalues --- 0.18845 0.19420 0.20873 0.22031 0.22175 Eigenvalues --- 0.22458 0.22968 0.23336 0.23490 0.23850 Eigenvalues --- 0.24090 0.24636 0.24858 0.24964 0.24996 Eigenvalues --- 0.25018 0.25192 0.25709 0.25880 0.26012 Eigenvalues --- 0.27483 0.28092 0.29506 0.30182 0.30491 Eigenvalues --- 0.31296 0.33259 0.34413 0.34456 0.34526 Eigenvalues --- 0.34615 0.34731 0.34807 0.35063 0.35297 Eigenvalues --- 0.35360 0.35388 0.35418 0.35426 0.35481 Eigenvalues --- 0.35643 0.35896 0.35917 0.36504 0.36636 Eigenvalues --- 0.40376 0.41082 0.41685 0.41790 0.42318 Eigenvalues --- 0.43029 0.43932 0.45232 0.45402 0.46507 Eigenvalues --- 0.46675 0.46778 0.46981 0.47315 0.47488 Eigenvalues --- 0.47800 0.47832 0.49374 0.50714 0.52377 Eigenvalues --- 0.52802 0.53800 0.54204 0.55980 0.59595 Eigenvalues --- 0.64248 0.67117 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.45402054D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56937 -0.56937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014181 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 3.28105 0.00000 0.00000 -0.00000 0.00000 3.28105 R2 3.24174 0.00000 -0.00001 0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 -0.00001 0.00000 -0.00000 2.56327 R4 2.54193 0.00000 0.00001 0.00000 0.00001 2.54194 R5 2.65302 0.00000 0.00001 -0.00000 0.00000 2.65303 R6 1.84786 -0.00000 0.00001 -0.00001 0.00000 1.84786 R7 2.54928 0.00000 0.00001 0.00000 0.00001 2.54929 R8 2.54255 -0.00000 -0.00001 0.00000 -0.00001 2.54254 R9 2.72393 -0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 -0.00000 0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49646 R13 2.46379 0.00000 -0.00001 0.00000 -0.00001 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 -0.00000 0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 0.00000 2.04222 R18 2.93727 -0.00000 -0.00001 -0.00000 -0.00001 2.93725 R19 2.06111 0.00000 0.00000 -0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R21 2.95378 -0.00000 0.00000 -0.00001 -0.00001 2.95377 R22 2.87281 0.00000 -0.00000 0.00000 -0.00000 2.87281 R23 2.89689 0.00000 -0.00001 0.00001 0.00000 2.89689 R24 2.83793 0.00000 -0.00000 0.00000 0.00000 2.83793 R25 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R26 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.59174 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 -0.00001 0.00001 0.00000 2.77205 R32 2.70100 -0.00000 0.00001 -0.00000 0.00000 2.70101 R33 2.65115 0.00000 -0.00000 0.00001 0.00000 2.65115 R34 2.65067 0.00000 -0.00000 0.00001 0.00000 2.65067 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R37 2.65090 0.00000 -0.00000 0.00000 -0.00000 2.65090 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 -0.00000 0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 0.00000 -0.00000 2.62042 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 0.00000 2.63917 R45 2.62219 0.00000 -0.00000 0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 -0.00000 0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04969 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85308 -0.00000 0.00001 -0.00003 -0.00002 1.85306 A3 1.91563 -0.00000 0.00000 -0.00001 -0.00000 1.91562 A4 2.10982 0.00000 0.00000 0.00001 0.00001 2.10983 A5 2.25342 -0.00000 -0.00001 -0.00000 -0.00001 2.25341 A6 1.78558 0.00000 -0.00001 0.00001 0.00000 1.78558 A7 1.78426 0.00000 -0.00001 0.00000 -0.00000 1.78426 A8 1.96197 0.00000 0.00000 0.00000 0.00001 1.96198 A9 2.01158 -0.00000 0.00001 -0.00001 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 0.00000 -0.00001 0.00001 -0.00000 2.15043 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14379 0.00000 0.00000 0.00000 0.00001 2.14380 A14 2.21170 -0.00000 -0.00001 -0.00001 -0.00001 2.21169 A15 1.94248 -0.00000 0.00001 0.00000 0.00001 1.94249 A16 1.90496 0.00000 -0.00002 0.00001 -0.00001 1.90495 A17 1.86433 0.00000 -0.00000 0.00001 0.00001 1.86434 A18 1.93383 -0.00000 -0.00001 -0.00000 -0.00001 1.93382 A19 1.91806 -0.00000 0.00001 -0.00001 -0.00000 1.91806 A20 1.89841 0.00000 0.00001 -0.00000 0.00000 1.89842 A21 1.91772 -0.00000 0.00001 -0.00000 0.00000 1.91773 A22 1.93014 0.00000 -0.00000 0.00001 0.00000 1.93014 A23 1.87241 -0.00000 -0.00000 0.00001 0.00001 1.87242 A24 1.91136 -0.00000 -0.00001 -0.00001 -0.00002 1.91134 A25 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A26 1.93003 -0.00000 0.00001 -0.00001 0.00000 1.93003 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91436 0.00000 0.00001 -0.00000 0.00000 1.91437 A29 1.88999 -0.00000 -0.00000 -0.00000 -0.00001 1.88999 A30 1.91443 -0.00000 -0.00001 -0.00000 -0.00001 1.91443 A31 1.90992 0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 -0.00000 0.00000 0.00000 1.89550 A33 1.92034 -0.00000 -0.00000 -0.00000 -0.00001 1.92033 A34 1.92996 0.00000 0.00001 -0.00000 0.00001 1.92996 A35 1.92797 0.00000 0.00000 0.00001 0.00001 1.92799 A36 1.89815 0.00000 -0.00000 -0.00000 -0.00001 1.89814 A37 1.89376 -0.00000 -0.00000 -0.00000 -0.00001 1.89375 A38 1.89287 -0.00000 -0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 -0.00000 -0.00000 -0.00000 1.98170 A40 2.15386 0.00000 0.00000 0.00000 0.00001 2.15387 A41 2.14762 0.00000 -0.00000 -0.00000 -0.00001 2.14762 A42 1.92654 0.00000 0.00000 0.00001 0.00001 1.92654 A43 2.10902 -0.00000 -0.00000 -0.00001 -0.00001 2.10901 A44 2.24730 0.00000 0.00000 0.00000 0.00001 2.24731 A45 1.99044 -0.00000 -0.00000 -0.00001 -0.00001 1.99043 A46 2.08357 0.00000 -0.00001 0.00001 0.00000 2.08357 A47 2.20911 0.00000 0.00001 0.00000 0.00001 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 0.00000 2.11596 A49 2.08936 0.00000 -0.00000 0.00001 0.00001 2.08937 A50 2.07786 -0.00000 -0.00000 -0.00001 -0.00001 2.07786 A51 2.10712 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09739 0.00000 0.00001 0.00000 0.00001 2.09740 A53 2.07849 -0.00000 -0.00001 -0.00001 -0.00002 2.07848 A54 2.08907 0.00000 0.00000 -0.00000 0.00000 2.08907 A55 2.10236 -0.00000 -0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 -0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 0.00000 2.09441 A59 2.09626 -0.00000 -0.00001 0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A62 2.10222 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A63 2.10694 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08195 0.00000 0.00000 0.00001 0.00001 2.08196 A65 2.09426 -0.00000 -0.00000 -0.00001 -0.00001 2.09425 A66 2.09953 0.00000 -0.00000 0.00001 0.00000 2.09954 A67 2.13695 -0.00000 0.00000 -0.00001 -0.00001 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 -0.00000 -0.00000 -0.00001 2.09398 A70 2.08693 0.00000 0.00000 -0.00000 0.00000 2.08694 A71 2.10224 0.00000 -0.00000 0.00000 0.00000 2.10225 A72 2.07141 -0.00000 -0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 -0.00000 -0.00001 0.00000 -0.00000 2.07682 A74 2.13495 0.00000 0.00001 0.00000 0.00001 2.13496 A75 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06392 A76 2.09915 0.00000 0.00001 0.00000 0.00001 2.09915 A77 2.12011 0.00000 -0.00000 0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 0.00000 2.08209 A79 2.11987 0.00000 -0.00000 0.00000 0.00000 2.11987 A80 2.08123 -0.00000 -0.00000 -0.00000 -0.00000 2.08122 A81 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08371 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 -0.00000 0.00000 -0.00000 2.14538 A84 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 A85 3.14285 0.00000 0.00001 -0.00002 -0.00000 3.14284 D1 0.00040 0.00000 -0.00002 0.00002 0.00000 0.00040 D2 3.14132 -0.00000 0.00003 -0.00006 -0.00003 3.14129 D3 0.00771 -0.00000 0.00002 -0.00003 -0.00001 0.00770 D4 -3.10883 -0.00000 -0.00000 -0.00001 -0.00001 -3.10884 D5 1.26410 -0.00000 0.00002 0.00002 0.00004 1.26414 D6 -0.84798 0.00000 0.00003 0.00003 0.00006 -0.84792 D7 -2.95415 0.00000 0.00002 0.00003 0.00005 -2.95410 D8 0.00918 0.00000 -0.00001 0.00002 0.00001 0.00919 D9 3.05971 -0.00000 -0.00005 0.00002 -0.00003 3.05968 D10 -0.01108 0.00000 -0.00000 0.00001 0.00001 -0.01107 D11 3.13733 -0.00000 0.00001 -0.00001 -0.00000 3.13732 D12 -3.05192 0.00000 0.00004 0.00002 0.00006 -3.05187 D13 0.09648 0.00000 0.00005 -0.00001 0.00004 0.09653 D14 -1.56544 0.00000 0.00004 0.00003 0.00007 -1.56537 D15 2.57796 0.00000 0.00005 0.00003 0.00008 2.57804 D16 0.52828 -0.00000 0.00006 0.00002 0.00008 0.52836 D17 1.46563 -0.00000 -0.00001 0.00002 0.00002 1.46565 D18 -0.67415 0.00000 0.00001 0.00002 0.00003 -0.67412 D19 -2.72383 -0.00000 0.00001 0.00002 0.00002 -2.72381 D20 -0.00466 -0.00000 0.00002 -0.00005 -0.00004 -0.00470 D21 3.12920 0.00000 -0.00001 0.00001 0.00000 3.12920 D22 -0.00166 0.00000 -0.00002 0.00006 0.00004 -0.00162 D23 -3.13537 0.00000 0.00001 -0.00000 0.00000 -3.13537 D24 0.00753 -0.00000 0.00001 -0.00004 -0.00003 0.00750 D25 -3.14121 -0.00000 -0.00000 -0.00002 -0.00002 -3.14122 D26 -0.00847 -0.00000 0.00002 -0.00002 0.00000 -0.00847 D27 3.13379 0.00000 -0.00003 0.00007 0.00004 3.13383 D28 0.01478 -0.00000 -0.00000 -0.00001 -0.00001 0.01477 D29 -3.13843 -0.00000 -0.00000 0.00000 -0.00000 -3.13843 D30 0.93045 -0.00000 0.00008 -0.00006 0.00002 0.93047 D31 3.05378 0.00000 0.00007 -0.00006 0.00001 3.05379 D32 -1.11631 -0.00000 0.00008 -0.00007 0.00001 -1.11631 D33 3.05352 -0.00000 0.00006 -0.00005 0.00001 3.05353 D34 -1.10633 0.00000 0.00005 -0.00005 0.00000 -1.10633 D35 1.00676 -0.00000 0.00005 -0.00006 -0.00001 1.00675 D36 -1.13115 -0.00000 0.00007 -0.00007 0.00000 -1.13115 D37 0.99218 0.00000 0.00006 -0.00007 -0.00000 0.99217 D38 3.10527 -0.00000 0.00007 -0.00008 -0.00001 3.10526 D39 -1.03538 0.00000 -0.00001 0.00001 0.00000 -1.03538 D40 1.08406 -0.00000 -0.00001 0.00001 -0.00000 1.08406 D41 -3.13326 0.00000 -0.00001 0.00001 -0.00000 -3.13326 D42 3.13196 0.00000 -0.00001 0.00002 0.00001 3.13197 D43 -1.03179 -0.00000 -0.00001 0.00001 0.00000 -1.03178 D44 1.03408 0.00000 -0.00001 0.00001 0.00000 1.03408 D45 1.03611 0.00000 -0.00001 0.00002 0.00001 1.03613 D46 -3.12763 -0.00000 -0.00001 0.00002 0.00001 -3.12762 D47 -1.06176 0.00000 -0.00001 0.00002 0.00001 -1.06175 D48 -0.03707 0.00000 -0.00003 0.00003 -0.00000 -0.03707 D49 -3.13822 0.00000 -0.00001 0.00003 0.00001 -3.13821 D50 2.03824 0.00000 -0.00002 0.00003 0.00001 2.03824 D51 -1.06291 0.00000 -0.00001 0.00003 0.00002 -1.06289 D52 -2.14331 -0.00000 -0.00003 0.00002 -0.00001 -2.14333 D53 1.03873 -0.00000 -0.00002 0.00002 0.00000 1.03873 D54 1.00444 0.00000 0.00001 -0.00003 -0.00002 1.00442 D55 3.10161 0.00000 0.00001 -0.00003 -0.00002 3.10159 D56 -1.08603 0.00000 0.00001 -0.00003 -0.00001 -1.08604 D57 -1.11496 -0.00000 0.00000 -0.00002 -0.00002 -1.11498 D58 0.98222 -0.00000 0.00000 -0.00003 -0.00003 0.98219 D59 3.07776 -0.00000 0.00001 -0.00002 -0.00002 3.07774 D60 3.09046 -0.00000 0.00001 -0.00003 -0.00002 3.09044 D61 -1.09555 -0.00000 0.00001 -0.00003 -0.00003 -1.09558 D62 0.99999 0.00000 0.00001 -0.00003 -0.00002 0.99997 D63 2.33826 0.00000 -0.00006 -0.00000 -0.00006 2.33820 D64 -0.80406 -0.00000 -0.00000 -0.00010 -0.00010 -0.80417 D65 -1.81081 0.00000 -0.00005 -0.00001 -0.00006 -1.81087 D66 1.33005 -0.00000 0.00000 -0.00010 -0.00010 1.32995 D67 0.27581 0.00000 -0.00006 -0.00000 -0.00006 0.27575 D68 -2.86651 -0.00000 -0.00000 -0.00010 -0.00010 -2.86661 D69 -0.01417 0.00000 -0.00001 0.00002 0.00001 -0.01416 D70 3.14003 0.00000 -0.00001 0.00002 0.00000 3.14003 D71 3.09983 0.00000 0.00001 0.00000 0.00002 3.09985 D72 -0.02915 0.00000 0.00001 -0.00000 0.00001 -0.02914 D73 2.85462 0.00000 0.00015 0.00008 0.00023 2.85485 D74 -0.28518 0.00000 0.00015 0.00007 0.00022 -0.28496 D75 -0.30018 0.00000 0.00015 0.00008 0.00023 -0.29995 D76 2.84320 0.00000 0.00015 0.00008 0.00023 2.84343 D77 3.13187 0.00000 0.00001 0.00000 0.00001 3.13188 D78 -0.03023 0.00000 0.00001 0.00000 0.00002 -0.03022 D79 -0.01150 0.00000 0.00001 0.00001 0.00001 -0.01149 D80 3.10958 0.00000 0.00001 0.00001 0.00002 3.10960 D81 -3.13527 0.00000 -0.00001 0.00000 -0.00000 -3.13528 D82 -0.00174 -0.00000 -0.00001 -0.00001 -0.00001 -0.00176 D83 0.00808 -0.00000 -0.00001 -0.00000 -0.00001 0.00807 D84 -3.14158 -0.00000 -0.00001 -0.00001 -0.00002 3.14158 D85 0.00690 -0.00000 -0.00000 -0.00001 -0.00001 0.00689 D86 3.13824 0.00000 0.00000 0.00000 0.00000 3.13825 D87 -3.11440 -0.00000 -0.00001 -0.00001 -0.00002 -3.11442 D88 0.01695 -0.00000 -0.00001 -0.00000 -0.00001 0.01694 D89 3.13924 0.00000 -0.00000 0.00001 0.00000 3.13925 D90 0.00123 -0.00000 -0.00000 0.00000 -0.00000 0.00123 D91 0.00783 -0.00000 -0.00001 0.00000 -0.00001 0.00782 D92 -3.13018 -0.00000 -0.00001 -0.00000 -0.00001 -3.13019 D93 3.14058 -0.00000 0.00000 -0.00000 0.00000 3.14058 D94 0.00237 -0.00000 0.00000 -0.00000 0.00000 0.00237 D95 -0.00460 0.00000 0.00000 0.00000 0.00001 -0.00460 D96 3.14037 0.00000 0.00000 0.00000 0.00001 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 0.00000 -0.00012 D98 -3.13359 0.00000 0.00000 0.00001 0.00001 -3.13358 D99 3.13807 -0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00460 0.00000 0.00000 0.00001 0.00001 0.00461 D101 -3.10257 -0.00000 0.00001 -0.00001 0.00001 -3.10256 D102 0.03112 -0.00000 0.00001 -0.00000 0.00001 0.03113 D103 0.00063 -0.00000 -0.00000 -0.00001 -0.00001 0.00063 D104 3.13433 -0.00000 -0.00000 -0.00000 -0.00001 3.13432 D105 -0.02917 -0.00000 -0.00001 -0.00000 -0.00001 -0.02918 D106 3.10102 0.00000 -0.00001 0.00001 -0.00000 3.10102 D107 -3.13149 -0.00000 0.00001 -0.00000 0.00000 -3.13149 D108 -0.00130 0.00000 0.00000 0.00001 0.00001 -0.00129 D109 3.13983 0.00000 -0.00000 0.00001 0.00001 3.13983 D110 0.00055 -0.00000 0.00001 -0.00001 0.00000 0.00055 D111 0.00620 0.00000 -0.00000 0.00001 0.00001 0.00621 D112 -3.13308 -0.00000 0.00001 -0.00001 -0.00000 -3.13308 D113 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00001 -0.00001 -0.00000 0.00024 D115 -0.00110 0.00000 -0.00001 0.00001 0.00000 -0.00110 D116 3.13951 0.00000 -0.00000 0.00001 0.00000 3.13952 D117 0.00045 -0.00000 0.00001 -0.00001 -0.00000 0.00045 D118 3.14123 0.00000 0.00001 -0.00001 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D121 3.13113 0.00000 -0.00001 0.00001 0.00000 3.13113 D122 0.00076 -0.00000 -0.00000 -0.00000 -0.00001 0.00075 D123 -0.00967 0.00000 -0.00001 0.00001 -0.00000 -0.00967 D124 -3.14004 -0.00000 -0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000881 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-1.098228D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995929 7.979323 6.700001 2 9 0 -2.025415 10.793189 2.825083 3 9 0 2.451728 9.492966 0.044102 4 8 0 1.048674 8.394953 4.494275 5 7 0 1.085989 11.149266 5.102106 6 7 0 2.097012 10.862077 5.947817 7 7 0 2.723889 12.460369 4.473102 8 7 0 -0.528065 7.361669 6.474245 9 7 0 3.815137 4.275777 11.919158 10 6 0 3.051885 11.675304 5.531715 11 6 0 1.478381 12.094228 4.228419 12 6 0 -0.145776 10.401574 5.140500 13 6 0 -0.086177 9.166701 4.198444 14 6 0 -1.387627 8.317706 4.367612 15 6 0 -1.372927 7.095145 3.442888 16 6 0 -1.517962 7.870637 5.795356 17 6 0 -2.201392 7.295543 8.057917 18 6 0 -0.887276 7.037196 7.762368 19 6 0 3.017755 4.747228 11.215787 20 6 0 0.113355 6.455742 8.663737 21 6 0 -0.088891 6.423863 10.051646 22 6 0 0.858375 5.861639 10.892584 23 6 0 2.036641 5.325518 10.352117 24 6 0 2.254579 5.360167 8.967709 25 6 0 1.297943 5.921626 8.135565 26 6 0 0.055866 9.646913 2.763068 27 6 0 1.196483 9.331216 2.025197 28 6 0 1.340271 9.811777 0.731431 29 6 0 0.380260 10.610083 0.125301 30 6 0 -0.763052 10.931711 0.851028 31 6 0 -0.904337 10.449541 2.143188 32 1 0 4.018622 11.706854 6.015564 33 1 0 0.832259 12.479308 3.452443 34 1 0 0.863553 7.954265 5.347331 35 1 0 -2.244390 8.950256 4.120610 36 1 0 -2.739336 7.102423 8.975447 37 1 0 -0.985369 6.858711 10.482499 38 1 0 0.698791 5.842139 11.965753 39 1 0 3.168061 4.945253 8.554039 40 1 0 1.458251 5.944271 7.063014 41 1 0 1.968608 8.716776 2.471420 42 1 0 0.527799 10.969150 -0.887503 43 1 0 -1.546203 11.552210 0.428227 44 1 0 -0.971827 11.058714 4.865870 45 1 0 -0.284923 10.075088 6.172391 46 1 0 -0.491638 6.482754 3.646409 47 1 0 -2.267365 6.486056 3.597024 48 1 0 -1.343647 7.408143 2.395953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886178 0.000000 3 F 8.733217 5.428558 0.000000 4 O 4.625666 4.241198 4.793562 0.000000 5 N 5.409608 3.872009 5.494723 2.820832 0.000000 6 N 5.900347 5.172100 6.070761 3.049344 1.349026 7 N 7.599682 5.296352 5.338126 4.397090 2.190286 8 N 2.553980 5.228171 7.400563 2.733873 4.339796 9 N 9.345933 12.621050 13.042043 8.930275 10.058096 10 C 7.183399 5.820907 5.936050 3.981186 2.079911 11 C 6.562058 3.992322 5.022199 3.733626 1.345457 12 C 4.052495 3.007916 5.791879 2.422982 1.441444 13 C 4.016754 2.879623 4.879136 1.403922 2.474094 14 C 2.853275 2.985664 5.900392 2.440814 3.830925 15 C 3.744956 3.805648 5.650599 2.942629 5.023462 16 C 1.736255 4.197778 7.174072 2.924951 4.243886 17 C 1.715453 6.296590 9.523729 4.946834 5.864714 18 C 2.542173 6.307110 8.760786 4.033836 5.280141 19 C 8.185546 11.506135 12.151089 7.896956 9.060625 20 C 3.980604 7.581403 9.433495 4.692524 5.971633 21 C 4.701473 8.663969 10.771494 6.005300 6.943178 22 C 6.076018 9.885394 11.550536 6.884203 7.844772 23 C 6.760724 10.151452 11.126324 6.686690 7.898253 24 C 6.290493 9.250293 9.836140 5.538569 7.058481 25 C 4.973158 7.935871 8.919499 4.408908 6.047728 26 C 5.252976 2.376873 3.627207 2.355875 2.964679 27 C 6.423218 3.627370 2.350859 2.644765 3.575596 28 C 7.601602 4.083429 1.345139 4.031304 4.577809 29 C 7.845141 3.620722 2.354893 4.943836 5.055429 30 C 6.921909 2.347263 3.613298 4.794865 4.640899 31 C 5.589390 1.356425 4.072392 3.682824 3.634035 32 H 7.972883 6.895240 6.558569 4.701447 3.121802 33 H 6.741774 3.376814 4.812246 4.220688 2.134193 34 H 4.089737 4.771516 5.745793 0.977845 3.212109 35 H 2.856707 2.263348 6.242274 3.360395 4.109794 36 H 2.452029 7.208219 10.603337 6.008374 6.783275 37 H 4.427800 8.671669 11.301021 6.508164 7.186655 38 H 6.778396 10.746443 12.590754 7.903306 8.684766 39 H 7.116025 9.694921 9.675426 5.733578 7.398692 40 H 4.910493 7.321748 7.927506 3.573796 5.574559 41 H 6.562877 4.515394 2.593791 2.245393 3.690059 42 H 8.884027 4.509231 2.597790 5.988434 6.018259 43 H 7.362226 2.559429 4.513479 5.764929 5.379214 44 H 4.116269 2.312004 6.117332 3.363945 2.073310 45 H 3.467010 3.840502 6.736769 2.723491 2.044203 46 H 4.223224 4.648323 5.540884 2.597680 5.136565 47 H 3.519818 4.382446 6.628318 3.930020 5.937657 48 H 4.645548 3.479584 4.927734 3.331658 5.217509 6 7 8 9 10 6 N 0.000000 7 N 2.263249 0.000000 8 N 4.406928 6.369971 0.000000 9 N 9.054735 11.118549 7.617953 0.000000 10 C 1.321462 1.358150 5.684352 9.804845 0.000000 11 C 2.203912 1.321067 5.609517 11.213210 2.085664 12 C 2.427740 3.594306 3.341564 9.958134 3.464170 13 C 3.271226 4.338220 2.938142 9.937344 4.232982 14 C 4.594952 5.837581 2.467946 10.021566 5.686640 15 C 5.701309 6.828680 3.158157 10.330150 6.702240 16 C 4.694677 6.388059 1.303777 8.880648 5.952185 17 C 5.970675 7.986534 2.304866 7.760592 7.291154 18 C 5.179603 7.298671 1.376072 6.856896 6.481115 19 C 8.123464 10.249035 6.472276 1.163105 8.961478 20 C 5.543186 7.773793 2.454791 5.390102 6.759316 21 C 6.427856 8.687422 3.724265 4.831491 7.607358 22 C 7.140681 9.393249 4.867651 3.508740 8.206650 23 C 7.074955 9.270449 5.075580 2.592416 8.036590 24 C 6.278183 8.416330 4.238688 3.510313 7.233443 25 C 5.461941 7.629031 2.857973 4.833287 6.554476 26 C 3.973101 4.237700 4.397290 11.261226 4.555865 27 C 4.305977 4.256384 5.162094 11.415134 4.607921 28 C 5.374613 4.788479 6.517179 12.725466 5.426332 29 C 6.075560 5.274422 7.189322 13.820885 6.123854 30 C 5.844832 5.254994 6.664907 13.702728 6.084036 31 C 4.863485 4.757725 5.332410 12.488330 5.351290 32 H 2.100196 2.150188 6.305822 9.492878 1.081520 33 H 3.231397 2.149504 6.096885 12.160623 3.145876 34 H 3.215179 4.952787 1.886189 8.089006 4.320755 35 H 5.083455 6.093352 3.317978 10.926388 6.121081 36 H 6.833140 8.878374 3.348572 7.721171 8.143020 37 H 6.789061 9.013879 4.065488 5.637410 8.000578 38 H 7.960549 10.200089 5.828447 3.488162 8.997761 39 H 6.553499 8.563195 4.881184 3.491551 7.378450 40 H 5.082961 7.125238 2.510203 5.649860 6.142417 41 H 4.087070 4.311805 4.908391 10.601504 4.392241 42 H 7.013950 5.981859 8.265840 14.819528 6.933688 43 H 6.649449 5.951424 7.426411 14.619574 6.870456 44 H 3.259915 3.972055 4.056099 10.893674 4.124779 45 H 2.518610 4.198821 2.740963 9.136073 3.755722 46 H 5.583553 6.837757 2.961499 9.584228 6.563041 47 H 6.612380 7.834063 3.474228 10.542299 7.678915 48 H 6.031876 6.810608 4.159303 11.274582 6.882032 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319511 1.554327 0.000000 14 C 4.742942 2.545988 1.563069 0.000000 15 C 5.808429 3.914110 2.553025 1.532967 0.000000 16 C 5.410368 2.952520 2.505977 1.501769 2.481235 17 C 7.157734 4.731206 4.782353 3.914764 4.693080 18 C 6.607473 4.329325 4.228251 3.662571 4.347082 19 C 10.255311 8.881930 8.854900 8.891187 9.230859 20 C 7.302593 5.296220 5.227615 4.916966 5.465815 21 C 8.277642 6.320189 6.463988 6.130383 6.765726 22 C 9.145527 7.396337 7.525100 7.324756 7.873895 23 C 9.144767 7.595409 7.558355 7.516189 7.905326 24 C 8.271090 6.769418 6.535650 6.570661 6.833198 25 C 7.307486 5.578949 5.286513 5.210658 5.525569 26 C 3.187500 2.502470 1.520225 2.534764 3.002520 27 C 3.545122 3.557026 2.528890 3.632043 3.689408 28 C 4.178226 4.689998 3.804084 4.784923 4.700376 29 C 4.499348 5.047020 4.346425 5.135915 5.141482 30 C 4.216898 4.365964 3.844296 4.426000 4.670003 31 C 3.567986 3.092183 2.557175 3.118710 3.627778 32 H 3.129979 4.451034 5.157876 6.590114 7.546875 33 H 1.080694 2.850099 3.517586 4.804619 5.818260 34 H 4.332352 2.655343 1.921440 2.481885 3.060529 35 H 4.873931 2.747850 2.170436 1.093239 2.158748 36 H 8.077223 5.684872 5.841255 4.953400 5.698801 37 H 8.520224 6.464809 6.754607 6.299391 7.054235 38 H 9.978111 8.251413 8.485280 8.259135 8.860094 39 H 8.524896 7.239144 6.883451 7.046553 7.167040 40 H 6.771802 5.112388 4.579855 4.582293 4.737657 41 H 3.838560 3.799098 2.721614 3.875450 3.839178 42 H 5.323727 6.092016 5.430713 6.189931 6.113343 43 H 4.887060 5.048829 4.694344 5.099600 5.383645 44 H 2.735353 1.090695 2.193068 2.816785 4.230324 45 H 3.311373 1.091217 2.182003 2.749832 4.184973 46 H 5.975646 4.208216 2.769966 2.165637 1.092298 47 H 6.773541 4.713251 3.507869 2.173174 1.093054 48 H 5.768983 4.234154 2.814735 2.171792 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227448 1.371493 0.000000 19 C 7.727192 6.611017 5.693797 0.000000 20 C 3.590367 2.535811 1.466908 4.226999 0.000000 21 C 4.717140 3.032729 2.500878 3.717200 1.402930 22 C 5.972000 4.410623 3.771934 2.451386 2.423999 23 C 6.314816 5.206273 4.264497 1.429311 2.797688 24 C 5.531577 4.942577 3.759856 2.451936 2.424360 25 C 4.147836 3.760189 2.481724 3.718163 1.402674 26 C 3.850567 6.217683 5.717792 10.209220 6.708560 27 C 4.869867 7.216871 6.520714 10.430577 7.315172 28 C 6.130323 8.517758 7.879996 11.763730 8.699987 29 C 6.577031 8.976497 8.526251 12.819062 9.499194 30 C 5.863995 8.199377 7.934059 12.647947 9.046591 31 C 4.512828 6.827450 6.574160 11.411014 7.713864 32 H 6.739349 7.894267 6.994631 8.745311 7.059611 33 H 5.679140 7.568675 7.151842 11.172779 7.997360 34 H 2.424734 4.144282 3.120708 7.025984 3.715766 35 H 2.120860 4.271101 4.331738 9.782492 5.693994 36 H 3.492118 1.080991 2.214936 6.611366 2.941633 37 H 4.824620 2.747387 2.727745 4.584874 2.162747 38 H 6.863133 5.078841 4.648894 2.671866 3.409186 39 H 6.174707 5.882263 4.631277 2.673333 3.409521 40 H 3.765061 4.026010 2.680500 4.594616 2.152362 41 H 4.890876 7.114614 6.242690 9.660330 6.848286 42 H 7.645033 10.048105 9.606402 13.834805 10.572077 43 H 6.508521 8.761316 8.637659 13.546548 9.826075 44 H 3.365419 5.085513 4.956759 9.801687 6.065375 45 H 2.553850 3.867031 3.481328 8.045472 4.411927 46 H 2.756362 4.800551 4.171936 8.521935 5.053744 47 H 2.703947 4.534223 4.422498 9.434064 5.598243 48 H 3.435146 5.727673 5.398545 10.192731 6.505001 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.411334 1.402798 0.000000 24 C 2.792529 2.430227 1.401886 0.000000 25 C 2.418040 2.792486 2.411249 1.386669 0.000000 26 C 7.970720 9.003408 8.954976 7.855450 6.654640 27 C 8.633005 9.528003 9.278420 8.067668 6.998013 28 C 10.019325 10.912600 10.638094 9.406862 8.363986 29 C 10.783176 11.777551 11.630047 10.452888 9.326741 30 C 10.267744 11.365188 11.381492 10.297024 9.078167 31 C 8.911495 10.035334 10.113925 9.080449 7.826917 32 H 7.814833 8.242513 7.965889 7.218549 6.735381 33 H 9.003689 9.957406 10.011631 9.117199 8.071659 34 H 5.037843 5.926967 5.773589 4.665986 3.477723 35 H 6.797501 8.063891 8.384368 7.524880 6.151470 36 H 2.939984 4.261277 5.278501 5.289111 4.289441 37 H 1.085541 2.135817 3.391198 3.877819 3.405840 38 H 2.150035 1.085144 2.158833 3.411896 3.877582 39 H 3.877738 3.412214 2.158193 1.085231 2.150759 40 H 3.399350 3.877150 3.396409 2.145502 1.084702 41 H 8.182333 8.961050 8.579664 7.317812 6.351786 42 H 11.861911 12.843925 12.667133 11.470295 10.367563 43 H 11.001541 12.151846 12.251206 11.212051 9.959704 44 H 7.010970 8.165814 8.486420 7.727109 6.498648 45 H 5.330900 6.429658 6.739301 6.040972 4.859090 46 H 6.418157 7.396984 7.259333 6.092466 4.865181 47 H 6.812618 7.961491 8.093367 7.110545 5.798996 48 H 7.820029 8.912537 8.891806 7.767201 6.490830 26 27 28 29 30 26 C 0.000000 27 C 1.394677 0.000000 28 C 2.409237 1.387603 0.000000 29 C 2.826790 2.431321 1.387915 0.000000 30 C 2.444837 2.789271 2.385901 1.391865 0.000000 31 C 1.396586 2.382859 2.727282 2.397464 1.386408 32 H 5.524991 5.434258 6.219883 7.009692 7.080797 33 H 3.016701 3.475654 3.844178 3.842939 3.421612 34 H 3.193092 3.611567 4.998414 5.878481 5.632741 35 H 2.760332 4.046665 5.007849 5.060268 4.100085 36 H 7.271949 8.292416 9.588931 10.018016 9.196484 37 H 8.273322 9.077429 10.450480 11.099968 10.459636 38 H 9.978931 10.546848 11.932288 12.768361 12.311694 39 H 8.082494 8.108611 9.392394 10.531180 10.517970 40 H 5.845150 6.076143 7.420273 8.429930 8.270278 41 H 2.146810 1.082972 2.149743 3.407599 3.872153 42 H 3.911227 3.407901 2.149552 1.084652 2.165684 43 H 3.412955 3.873687 3.384195 2.165786 1.084945 44 H 2.733334 3.969287 4.898391 4.949991 4.022272 45 H 3.452964 4.466221 5.684596 6.107044 5.411036 46 H 3.330459 3.686708 4.789090 5.494839 5.261277 47 H 4.010474 4.750138 5.682172 6.005862 5.437582 48 H 2.665615 3.207480 3.968817 4.287206 3.890940 31 32 33 34 35 31 C 0.000000 32 H 6.388401 0.000000 33 H 2.974873 4.161633 0.000000 34 H 4.429264 4.948022 4.905874 0.000000 35 H 2.820248 7.100353 4.729316 3.486568 0.000000 36 H 7.826249 8.696648 8.495337 5.183596 5.218131 37 H 9.079908 8.276347 9.182406 5.566750 6.814200 38 H 10.967267 8.990045 10.795660 6.949225 8.936944 39 H 9.379799 7.272315 9.393841 4.964664 8.061635 40 H 7.077003 6.392184 7.492316 2.708746 5.603859 41 H 3.371057 5.069920 4.050968 3.173867 4.530308 42 H 3.392064 7.770611 4.605259 6.933644 6.069775 43 H 2.137513 7.887302 3.957585 6.553604 4.570703 44 H 2.790814 5.162022 2.696403 3.638411 2.573018 45 H 4.093698 4.605187 3.798222 2.549041 3.051977 46 H 4.262088 7.297025 6.144021 2.625838 3.063589 47 H 4.436293 8.521719 6.748899 3.875804 2.519315 48 H 3.083340 7.767524 5.618492 3.725670 2.482719 36 37 38 39 40 36 H 0.000000 37 H 2.325297 0.000000 38 H 4.727681 2.463707 0.000000 39 H 6.303039 4.962989 4.305982 0.000000 40 H 4.755887 4.301205 4.962264 2.478839 0.000000 41 H 8.189825 8.738179 10.000916 7.256812 5.387947 42 H 11.086187 12.184512 13.839135 11.506565 9.451236 43 H 9.709744 11.109989 13.067494 11.484990 9.192177 44 H 5.972014 7.013325 8.967271 8.253222 6.073734 45 H 4.766341 5.423351 7.242140 6.626504 4.571161 46 H 5.816768 6.864200 8.428463 6.312063 3.970544 47 H 5.434160 7.013712 8.902153 7.515978 5.117307 48 H 6.732842 8.113105 9.909843 8.021431 5.636933 41 42 43 44 45 41 H 0.000000 42 H 4.293191 0.000000 43 H 4.956634 2.524399 0.000000 44 H 4.456929 5.946277 4.501791 0.000000 45 H 4.540991 7.162540 6.063674 1.773797 0.000000 46 H 3.524807 6.459362 6.096572 4.759945 4.396383 47 H 4.917983 6.929795 6.018909 4.919104 4.841874 48 H 3.562197 5.192703 4.591978 4.423280 4.742887 46 47 48 46 H 0.000000 47 H 1.776417 0.000000 48 H 1.773670 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330336 0.0738108 0.0661556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0781833239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0237948214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000282 0.000014 0.000019 Rot= 1.000000 0.000001 -0.000003 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 849. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3570 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 849. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2393 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 5 cycles NFock= 5 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 -0.000000545 -0.000003612 -0.000002281 2 9 -0.000002091 -0.000001117 -0.000000660 3 9 0.000001354 0.000003331 0.000002414 4 8 0.000000715 0.000001204 0.000001063 5 7 -0.000002878 -0.000002283 0.000002221 6 7 -0.000004224 0.000003499 0.000002417 7 7 -0.000005148 0.000004138 0.000005168 8 7 0.000001923 -0.000001848 -0.000000710 9 7 0.000000933 0.000000519 0.000002126 10 6 -0.000000113 0.000000769 -0.000000619 11 6 -0.000001385 0.000001340 -0.000001408 12 6 -0.000000422 0.000003999 0.000001327 13 6 -0.000000716 -0.000002451 0.000001514 14 6 0.000001261 0.000001402 -0.000002115 15 6 0.000001032 -0.000002574 -0.000002646 16 6 -0.000002499 -0.000001860 -0.000001142 17 6 0.000000916 -0.000002963 -0.000001047 18 6 -0.000001010 -0.000001873 -0.000000758 19 6 -0.000002097 0.000003336 -0.000001090 20 6 -0.000000741 -0.000000308 -0.000001848 21 6 -0.000000791 -0.000001978 0.000001044 22 6 -0.000002815 0.000000084 0.000000500 23 6 0.000002289 -0.000001188 0.000000733 24 6 0.000000700 0.000000793 0.000000250 25 6 0.000001701 0.000000377 -0.000000672 26 6 0.000002076 0.000000070 -0.000000624 27 6 -0.000000040 0.000001162 0.000001797 28 6 0.000003683 0.000001942 -0.000001775 29 6 0.000000512 0.000000979 0.000001422 30 6 -0.000000144 0.000000230 0.000000444 31 6 0.000002067 -0.000000484 -0.000002611 32 1 -0.000003349 0.000002895 0.000003325 33 1 -0.000002057 0.000000683 0.000001297 34 1 0.000001328 0.000001032 -0.000001698 35 1 0.000000935 -0.000002667 -0.000001348 36 1 -0.000001265 -0.000003084 -0.000002376 37 1 -0.000001162 -0.000002495 -0.000001223 38 1 -0.000001515 -0.000001134 -0.000000388 39 1 0.000001540 0.000001912 0.000000741 40 1 0.000001499 0.000000520 0.000000505 41 1 0.000001836 0.000001955 0.000001553 42 1 0.000001905 0.000001579 0.000000495 43 1 0.000000296 -0.000000548 -0.000000190 44 1 -0.000001337 -0.000001947 0.000001123 45 1 -0.000002261 -0.000000880 -0.000000631 46 1 0.000003655 -0.000000374 -0.000000704 47 1 0.000003582 -0.000001320 -0.000001849 48 1 0.000002869 -0.000000759 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005168 RMS 0.000001903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002364 RMS 0.000000617 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= -1.04D-09 DEPred=-1.10D-09 R= 9.50D-01 Trust test= 9.50D-01 RLast= 5.46D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00321 0.00347 0.00492 0.00827 Eigenvalues --- 0.00981 0.01162 0.01355 0.01606 0.01639 Eigenvalues --- 0.01802 0.01885 0.02048 0.02064 0.02124 Eigenvalues --- 0.02132 0.02149 0.02170 0.02171 0.02175 Eigenvalues --- 0.02189 0.02201 0.02203 0.02214 0.02217 Eigenvalues --- 0.02227 0.02240 0.02244 0.02266 0.02349 Eigenvalues --- 0.02401 0.02479 0.02541 0.03059 0.03450 Eigenvalues --- 0.04508 0.04841 0.04892 0.05181 0.05493 Eigenvalues --- 0.05559 0.05643 0.05925 0.06254 0.06655 Eigenvalues --- 0.06964 0.08412 0.08469 0.09495 0.12440 Eigenvalues --- 0.14928 0.15711 0.15896 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16019 Eigenvalues --- 0.16035 0.16100 0.16124 0.16648 0.17020 Eigenvalues --- 0.18943 0.19436 0.20780 0.22034 0.22380 Eigenvalues --- 0.22833 0.23139 0.23438 0.23493 0.23867 Eigenvalues --- 0.24016 0.24633 0.24828 0.24962 0.25007 Eigenvalues --- 0.25034 0.25310 0.25774 0.25874 0.25967 Eigenvalues --- 0.27459 0.29025 0.29464 0.30235 0.30500 Eigenvalues --- 0.31353 0.33260 0.34453 0.34483 0.34549 Eigenvalues --- 0.34635 0.34765 0.34866 0.35049 0.35302 Eigenvalues --- 0.35361 0.35391 0.35408 0.35427 0.35477 Eigenvalues --- 0.35673 0.35904 0.35922 0.36448 0.36680 Eigenvalues --- 0.40481 0.41253 0.41653 0.41961 0.42335 Eigenvalues --- 0.43097 0.43748 0.45298 0.45466 0.46501 Eigenvalues --- 0.46656 0.46859 0.46981 0.47343 0.47505 Eigenvalues --- 0.47755 0.47847 0.49163 0.50273 0.52384 Eigenvalues --- 0.53340 0.54191 0.55026 0.56103 0.59902 Eigenvalues --- 0.64653 0.67266 1.26605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.68394822D-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= 2.36037309D-03 Quartic linear search produced a step of -0.04961. Iteration 1 RMS(Cart)= 0.00007623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 -0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56327 0.00000 0.00000 0.00000 0.00000 2.56327 R4 2.54194 -0.00000 -0.00000 0.00000 0.00000 2.54195 R5 2.65303 -0.00000 -0.00000 0.00000 0.00000 2.65303 R6 1.84786 -0.00000 -0.00000 -0.00000 -0.00000 1.84786 R7 2.54929 -0.00000 -0.00000 0.00000 0.00000 2.54929 R8 2.54254 0.00000 0.00000 0.00000 0.00000 2.54254 R9 2.72393 -0.00000 -0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49646 -0.00000 -0.00000 0.00000 0.00000 2.49646 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 -0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04222 R18 2.93725 0.00000 0.00000 0.00000 0.00000 2.93725 R19 2.06111 -0.00000 -0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 -0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 -0.00000 0.00000 0.00000 2.89689 R24 2.83793 0.00000 -0.00000 0.00000 0.00000 2.83793 R25 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R26 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.59175 -0.00000 -0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 -0.00000 0.00000 0.00000 2.77205 R32 2.70101 -0.00000 -0.00000 -0.00000 -0.00000 2.70100 R33 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 -0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65090 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 -0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62042 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 -0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 -0.00000 0.00000 0.00000 2.63024 R49 2.04969 0.00000 0.00000 -0.00000 -0.00000 2.04969 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85306 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 -0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 -0.00000 0.00000 0.00000 1.78558 A7 1.78426 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 -0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 -0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 -0.00000 0.00000 0.00000 2.12114 A11 2.15043 0.00000 0.00000 0.00000 0.00000 2.15043 A12 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A13 2.14380 0.00000 -0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94249 -0.00000 -0.00000 0.00000 0.00000 1.94249 A16 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90495 A17 1.86434 0.00000 -0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91806 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89842 -0.00000 -0.00000 -0.00000 -0.00000 1.89842 A21 1.91773 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A22 1.93014 0.00000 -0.00000 0.00000 0.00000 1.93014 A23 1.87242 -0.00000 -0.00000 -0.00001 -0.00001 1.87241 A24 1.91134 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90168 0.00000 0.00000 0.00001 0.00001 1.90169 A26 1.93003 -0.00000 -0.00000 -0.00000 -0.00000 1.93003 A27 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 0.00000 -0.00000 0.00001 0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91443 -0.00000 0.00000 -0.00001 -0.00001 1.91442 A31 1.90993 0.00000 -0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 -0.00000 0.00000 0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 -0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 -0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89375 0.00000 0.00000 -0.00000 -0.00000 1.89375 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 -0.00000 0.00000 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2.09441 0.00000 -0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 -0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 -0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 -0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00001 -0.00000 2.09425 A66 2.09954 -0.00000 -0.00000 -0.00000 -0.00001 2.09953 A67 2.13694 0.00000 0.00000 0.00001 0.00001 2.13694 A68 2.04604 -0.00000 -0.00000 0.00000 0.00000 2.04604 A69 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08694 -0.00000 -0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 -0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 -0.00000 0.00000 0.00000 2.13496 A75 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 -0.00000 -0.00000 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3.14124 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D121 3.13113 0.00000 -0.00000 0.00001 0.00001 3.13114 D122 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D123 -0.00967 0.00000 0.00000 0.00000 0.00000 -0.00967 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 0.000478 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.127533D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.979364 6.700032 2 9 0 -2.025410 10.793210 2.825058 3 9 0 2.451731 9.492888 0.044117 4 8 0 1.048669 8.394973 4.494285 5 7 0 1.085992 11.149297 5.102090 6 7 0 2.097041 10.862105 5.947771 7 7 0 2.723873 12.460409 4.473053 8 7 0 -0.528077 7.361678 6.474260 9 7 0 3.815131 4.275722 11.919140 10 6 0 3.051914 11.675313 5.531629 11 6 0 1.478365 12.094255 4.228390 12 6 0 -0.145769 10.401603 5.140507 13 6 0 -0.086182 9.166722 4.198458 14 6 0 -1.387633 8.317733 4.367633 15 6 0 -1.372936 7.095166 3.442915 16 6 0 -1.517970 7.870663 5.795378 17 6 0 -2.201391 7.295577 8.057942 18 6 0 -0.887282 7.037204 7.762385 19 6 0 3.017752 4.747191 11.215778 20 6 0 0.113349 6.455737 8.663746 21 6 0 -0.088952 6.423722 10.051646 22 6 0 0.858314 5.861491 10.892577 23 6 0 2.036640 5.325492 10.352116 24 6 0 2.254632 5.360273 8.967719 25 6 0 1.297996 5.921740 8.135581 26 6 0 0.055865 9.646914 2.763074 27 6 0 1.196479 9.331190 2.025212 28 6 0 1.340275 9.811726 0.731438 29 6 0 0.380274 10.610029 0.125289 30 6 0 -0.763036 10.931683 0.851009 31 6 0 -0.904330 10.449540 2.143176 32 1 0 4.018664 11.706861 6.015453 33 1 0 0.832222 12.479346 3.452437 34 1 0 0.863548 7.954273 5.347333 35 1 0 -2.244395 8.950282 4.120630 36 1 0 -2.739336 7.102479 8.975477 37 1 0 -0.985477 6.858468 10.482503 38 1 0 0.698683 5.841886 11.965736 39 1 0 3.168159 4.945453 8.554052 40 1 0 1.458351 5.944480 7.063040 41 1 0 1.968596 8.716751 2.471451 42 1 0 0.527819 10.969075 -0.887521 43 1 0 -1.546182 11.552181 0.428195 44 1 0 -0.971826 11.058738 4.865889 45 1 0 -0.284902 10.075119 6.172402 46 1 0 -0.491636 6.482786 3.646429 47 1 0 -2.267364 6.486068 3.597070 48 1 0 -1.343674 7.408154 2.395977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886212 0.000000 3 F 8.733211 5.428559 0.000000 4 O 4.625672 4.241205 4.793536 0.000000 5 N 5.409620 3.872015 5.494727 2.820837 0.000000 6 N 5.900378 5.172107 6.070724 3.049336 1.349028 7 N 7.599695 5.296332 5.338138 4.397104 2.190287 8 N 2.553980 5.228202 7.400543 2.733885 4.339830 9 N 9.345942 12.621090 13.042003 8.930287 10.058151 10 C 7.183427 5.820898 5.935990 3.981168 2.079914 11 C 6.562062 3.992304 5.022219 3.733634 1.345457 12 C 4.052503 3.007942 5.791887 2.422983 1.441443 13 C 4.016756 2.879635 4.879133 1.403922 2.474095 14 C 2.853278 2.985680 5.900381 2.440815 3.830928 15 C 3.744961 3.805654 5.650573 2.942627 5.023462 16 C 1.736256 4.197807 7.174060 2.924959 4.243903 17 C 1.715453 6.296625 9.523713 4.946840 5.864734 18 C 2.542176 6.307148 8.760767 4.033847 5.280179 19 C 8.185554 11.506173 12.151050 7.896967 9.060675 20 C 3.980608 7.581441 9.433468 4.692534 5.971678 21 C 4.701474 8.664056 10.771512 6.005354 6.943317 22 C 6.076020 9.885474 11.550545 6.884251 7.844901 23 C 6.760734 10.151492 11.126289 6.686702 7.898304 24 C 6.290505 9.250290 9.836058 5.538535 7.058442 25 C 4.973170 7.935862 8.919416 4.408865 6.047674 26 C 5.252981 2.376876 3.627206 2.355866 2.964678 27 C 6.423213 3.627371 2.350860 2.644743 3.575598 28 C 7.601602 4.083429 1.345139 4.031282 4.577812 29 C 7.845152 3.620721 2.354894 4.943819 5.055433 30 C 6.921928 2.347260 3.613299 4.794855 4.640901 31 C 5.589409 1.356426 4.072392 3.682820 3.634036 32 H 7.972918 6.895230 6.558491 4.701428 3.121806 33 H 6.741770 3.376791 4.812315 4.220711 2.134195 34 H 4.089743 4.771531 5.745760 0.977844 3.212133 35 H 2.856712 2.263371 6.242273 3.360396 4.109795 36 H 2.452023 7.208248 10.603321 6.008378 6.783288 37 H 4.427800 8.671800 11.301082 6.508253 7.186865 38 H 6.778394 10.746548 12.590790 7.903375 8.684944 39 H 7.116039 9.694885 9.675299 5.733510 7.398590 40 H 4.910515 7.321698 7.927375 3.573690 5.574414 41 H 6.562863 4.515396 2.593792 2.245364 3.690058 42 H 8.884039 4.509229 2.597790 5.988415 6.018263 43 H 7.362251 2.559423 4.513481 5.764920 5.379215 44 H 4.116264 2.312041 6.117361 3.363946 2.073309 45 H 3.467025 3.840538 6.736766 2.723487 2.044205 46 H 4.223237 4.648319 5.540827 2.597664 5.136554 47 H 3.519818 4.382467 6.628295 3.930011 5.937659 48 H 4.645549 3.479580 4.927723 3.331668 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406974 6.370013 0.000000 9 N 9.054807 11.118641 7.617959 0.000000 10 C 1.321463 1.358150 5.684394 9.804935 0.000000 11 C 2.203911 1.321068 5.609547 11.213277 2.085666 12 C 2.427743 3.594304 3.341586 9.958163 3.464172 13 C 3.271221 4.338224 2.938150 9.937357 4.232968 14 C 4.594957 5.837582 2.467945 10.021570 5.686635 15 C 5.701305 6.828680 3.158143 10.330135 6.702222 16 C 4.694705 6.388079 1.303777 8.880655 5.952207 17 C 5.970717 7.986561 2.304865 7.760601 7.291198 18 C 5.179660 7.298719 1.376074 6.856901 6.481172 19 C 8.123533 10.249119 6.472283 1.163106 8.961562 20 C 5.543252 7.773856 2.454793 5.390106 6.759386 21 C 6.428032 8.687593 3.724282 4.831492 7.607549 22 C 7.140847 9.393419 4.867665 3.508741 8.206837 23 C 7.075025 9.270529 5.075587 2.592415 8.036672 24 C 6.278143 8.416303 4.238682 3.510313 7.233402 25 C 5.461885 7.628986 2.857963 4.833287 6.554418 26 C 3.973083 4.237694 4.397293 11.261231 4.555832 27 C 4.305947 4.256392 5.162082 11.415117 4.607875 28 C 5.374582 4.788481 6.517168 12.725444 5.426279 29 C 6.075535 5.274411 7.189319 13.820876 6.123806 30 C 5.844816 5.254973 6.664915 13.702736 6.083998 31 C 4.863475 4.757707 5.332424 12.488347 5.351261 32 H 2.100197 2.150189 6.305868 9.492986 1.081520 33 H 3.231398 2.149502 6.096913 12.160686 3.145877 34 H 3.215201 4.952821 1.886200 8.089020 4.320769 35 H 5.083462 6.093348 3.317979 10.926396 6.121079 36 H 6.833179 8.878395 3.348573 7.721189 8.143063 37 H 6.789316 9.014128 4.065519 5.637406 8.000854 38 H 7.960773 10.200321 5.828466 3.488165 8.998016 39 H 6.553378 8.563090 4.881171 3.491552 7.378317 40 H 5.082793 7.125090 2.510181 5.649856 6.142239 41 H 4.087034 4.311824 4.908368 10.601474 4.392192 42 H 7.013924 5.981846 8.265836 14.819513 6.933637 43 H 6.649437 5.951397 7.426423 14.619589 6.870421 44 H 3.259921 3.972052 4.056110 10.893697 4.124786 45 H 2.518622 4.198824 2.740988 9.136098 3.755736 46 H 5.583535 6.837747 2.961488 9.584213 6.563007 47 H 6.612377 7.834063 3.474196 10.542259 7.678900 48 H 6.031877 6.810614 4.159297 11.274575 6.882016 11 12 13 14 15 11 C 0.000000 12 C 2.516911 0.000000 13 C 3.319511 1.554328 0.000000 14 C 4.742937 2.545992 1.563067 0.000000 15 C 5.808423 3.914113 2.553023 1.532968 0.000000 16 C 5.410379 2.952533 2.505981 1.501770 2.481232 17 C 7.157750 4.731216 4.782354 3.914765 4.693077 18 C 6.607508 4.329349 4.228260 3.662574 4.347073 19 C 10.255372 8.881956 8.854911 8.891191 9.230847 20 C 7.302639 5.296245 5.227624 4.916967 5.465802 21 C 8.277785 6.320288 6.464044 6.130403 6.765705 22 C 9.145666 7.396425 7.525148 7.324772 7.873874 23 C 9.144826 7.595437 7.558368 7.516194 7.905315 24 C 8.271055 6.769378 6.535619 6.570651 6.833196 25 C 7.307435 5.578897 5.286473 5.210644 5.525570 26 C 3.187496 2.502478 1.520226 2.534762 3.002511 27 C 3.545134 3.557032 2.528886 3.632034 3.689387 28 C 4.178239 4.690008 3.804082 4.784916 4.700353 29 C 4.499352 5.047036 4.346426 5.135913 5.141464 30 C 4.216889 4.365983 3.844299 4.426004 4.669992 31 C 3.567974 3.092201 2.557180 3.118717 3.627773 32 H 3.129982 4.451037 5.157862 6.590110 7.546856 33 H 1.080694 2.850100 3.517597 4.804620 5.818265 34 H 4.332376 2.655356 1.921440 2.481881 3.060512 35 H 4.873922 2.747856 2.170435 1.093238 2.158749 36 H 8.077231 5.684875 5.841253 4.953399 5.698801 37 H 8.520440 6.464969 6.754701 6.299429 7.054214 38 H 9.978304 8.251537 8.485349 8.259158 8.860067 39 H 8.524794 7.239058 6.883389 7.046532 7.167044 40 H 6.771659 5.112267 4.579766 4.582267 4.737676 41 H 3.838579 3.799095 2.721606 3.875436 3.839156 42 H 5.323731 6.092034 5.430715 6.189929 6.113324 43 H 4.887045 5.048849 4.694348 5.099605 5.383636 44 H 2.735349 1.090694 2.193070 2.816783 4.230325 45 H 3.311374 1.091217 2.182001 2.749839 4.184978 46 H 5.975631 4.208208 2.769954 2.165636 1.092299 47 H 6.773537 4.713255 3.507866 2.173175 1.093053 48 H 5.768984 4.234165 2.814744 2.171795 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.432485 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611026 5.693801 0.000000 20 C 3.590370 2.535815 1.466908 4.227003 0.000000 21 C 4.717154 3.032719 2.500880 3.717200 1.402931 22 C 5.972012 4.410618 3.771937 2.451387 2.424002 23 C 6.314824 5.206282 4.264502 1.429310 2.797694 24 C 5.531576 4.942594 3.759860 2.451936 2.424362 25 C 4.147832 3.760208 2.481728 3.718164 1.402675 26 C 3.850570 6.217685 5.717798 10.209224 6.708565 27 C 4.869858 7.216860 6.520704 10.430560 7.315158 28 C 6.130316 8.517750 7.879987 11.763708 8.699973 29 C 6.577033 8.976501 8.526254 12.819053 9.499192 30 C 5.864006 8.199392 7.934074 12.647955 9.046603 31 C 4.512842 6.827467 6.574179 11.411031 7.713882 32 H 6.739374 7.894319 6.994696 8.745412 7.059692 33 H 5.679150 7.568682 7.151871 11.172835 7.997400 34 H 2.424739 4.144289 3.120721 7.025996 3.715778 35 H 2.120861 4.271103 4.331744 9.782500 5.693999 36 H 3.492115 1.080991 2.214939 6.611384 2.941643 37 H 4.824648 2.747363 2.727751 4.584870 2.162750 38 H 6.863148 5.078829 4.648895 2.671868 3.409188 39 H 6.174701 5.882285 4.631280 2.673334 3.409523 40 H 3.765054 4.026041 2.680508 4.594613 2.152365 41 H 4.890859 7.114592 6.242668 9.660300 6.848259 42 H 7.645035 10.048109 9.606404 13.834792 10.572073 43 H 6.508535 8.761337 8.637680 13.546562 9.826093 44 H 3.365420 5.085510 4.956771 9.801707 6.065390 45 H 2.553866 3.867047 3.481356 8.045495 4.411954 46 H 2.756365 4.800557 4.171932 8.521922 5.053733 47 H 2.703933 4.534208 4.422469 9.434027 5.598207 48 H 3.435145 5.727670 5.398540 10.192726 6.504994 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411334 1.402799 0.000000 24 C 2.792527 2.430226 1.401885 0.000000 25 C 2.418039 2.792485 2.411251 1.386669 0.000000 26 C 7.970772 9.003453 8.954982 7.855411 6.654595 27 C 8.633037 9.528028 9.278405 8.067606 6.997947 28 C 10.019358 10.912625 10.638076 9.406796 8.363917 29 C 10.783223 11.777590 11.630041 10.452833 9.326684 30 C 10.267805 11.365242 11.381502 10.296986 9.078126 31 C 8.911562 10.035394 10.113944 9.080422 7.826885 32 H 7.815044 8.242725 7.965986 7.218509 6.735325 33 H 9.003816 9.957529 10.011684 9.117171 8.071616 34 H 5.037896 5.927014 5.773602 4.665957 3.477681 35 H 6.797528 8.063913 8.384377 7.524871 6.151458 36 H 2.939963 4.261269 5.278519 5.289145 4.289477 37 H 1.085541 2.135811 3.391195 3.877817 3.405840 38 H 2.150034 1.085144 2.158834 3.411896 3.877582 39 H 3.877736 3.412214 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396407 2.145499 1.084701 41 H 8.182349 8.961060 8.579635 7.317736 6.351705 42 H 11.861956 12.843962 12.667123 11.470236 10.367504 43 H 11.001610 12.151907 12.251223 11.212020 9.959670 44 H 7.011056 8.165890 8.486440 7.727066 6.498594 45 H 5.331007 6.429748 6.739327 6.040928 4.859033 46 H 6.418134 7.396961 7.259321 6.092467 4.865187 47 H 6.812556 7.961431 8.093332 7.110537 5.798995 48 H 7.820019 8.912526 8.891802 7.767201 6.490832 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409236 1.387604 0.000000 29 C 2.826790 2.431322 1.387914 0.000000 30 C 2.444837 2.789271 2.385900 1.391865 0.000000 31 C 1.396588 2.382860 2.727282 2.397464 1.386407 32 H 5.524955 5.434203 6.219817 7.009632 7.080751 33 H 3.016724 3.475707 3.844236 3.842982 3.421628 34 H 3.193082 3.611541 4.998388 5.878463 5.632733 35 H 2.760335 4.046663 5.007851 5.060277 4.100098 36 H 7.271949 8.292404 9.588922 10.018019 9.196497 37 H 8.273415 9.077502 10.450556 11.100061 10.459744 38 H 9.978999 10.546898 11.932339 12.768428 12.311776 39 H 8.082421 8.108511 9.392287 10.531085 10.517895 40 H 5.845057 6.076026 7.420156 8.429827 8.270193 41 H 2.146809 1.082972 2.149745 3.407601 3.872154 42 H 3.911228 3.407901 2.149552 1.084651 2.165685 43 H 3.412955 3.873688 3.384195 2.165788 1.084945 44 H 2.733354 3.969309 4.898422 4.950030 4.022313 45 H 3.452969 4.466217 5.684599 6.107058 5.411057 46 H 3.330432 3.686662 4.789040 5.494796 5.261247 47 H 4.010472 4.750122 5.682156 6.005856 5.437587 48 H 2.665617 3.207477 3.968807 4.287193 3.890928 31 32 33 34 35 31 C 0.000000 32 H 6.388368 0.000000 33 H 2.974876 4.161634 0.000000 34 H 4.429263 4.948036 4.905904 0.000000 35 H 2.820261 7.100351 4.729307 3.486566 0.000000 36 H 7.826263 8.696703 8.495334 5.183604 5.218130 37 H 9.080019 8.276646 9.182599 5.566835 6.814249 38 H 10.967352 8.990333 10.795831 6.949289 8.936975 39 H 9.379737 7.272172 9.393754 4.964602 8.061614 40 H 7.076926 6.392001 7.492194 2.708636 5.603834 41 H 3.371057 5.069860 4.051024 3.173831 4.530301 42 H 3.392064 7.770545 4.605303 6.933625 6.069784 43 H 2.137511 7.887261 3.957585 6.553599 4.570718 44 H 2.790850 5.162030 2.696398 3.638418 2.573020 45 H 4.093719 4.605203 3.798221 2.549051 3.051989 46 H 4.262068 7.296988 6.144019 2.625809 3.063588 47 H 4.436302 8.521702 6.748906 3.875778 2.519324 48 H 3.083335 7.767506 5.618506 3.725664 2.482718 36 37 38 39 40 36 H 0.000000 37 H 2.325229 0.000000 38 H 4.727655 2.463699 0.000000 39 H 6.303083 4.962987 4.305983 0.000000 40 H 4.755939 4.301208 4.962263 2.478833 0.000000 41 H 8.189802 8.738233 10.000949 7.256698 5.387813 42 H 11.086190 12.184605 13.839201 11.506464 9.451131 43 H 9.709763 11.110105 13.067584 11.484921 9.192100 44 H 5.972001 7.013473 8.967384 8.253137 6.073621 45 H 4.766348 5.423525 7.242267 6.626414 4.571034 46 H 5.816780 6.864177 8.428433 6.312072 3.970574 47 H 5.434149 7.013637 8.902077 7.515987 5.117345 48 H 6.732839 8.113098 9.909829 8.021435 5.636946 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524401 0.000000 44 H 4.456941 5.946318 4.501833 0.000000 45 H 4.540975 7.162554 6.063700 1.773794 0.000000 46 H 3.524757 6.459317 6.096545 4.759938 4.396378 47 H 4.917959 6.929788 6.018918 4.919109 4.841878 48 H 3.562198 5.192687 4.591964 4.423290 4.742898 46 47 48 46 H 0.000000 47 H 1.776417 0.000000 48 H 1.773670 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330329 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0761840488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0217956175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000101 -0.000012 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 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 0.000000118 -0.000002972 -0.000002314 2 9 -0.000001397 -0.000001526 0.000000285 3 9 0.000000881 0.000003514 0.000002585 4 8 0.000000118 0.000000623 0.000002420 5 7 -0.000000880 -0.000002197 0.000001812 6 7 -0.000003474 -0.000000595 -0.000000118 7 7 -0.000002536 -0.000001133 -0.000000472 8 7 0.000002336 -0.000001668 -0.000000304 9 7 0.000000800 0.000001050 0.000002009 10 6 -0.000004599 0.000006530 0.000004434 11 6 -0.000001860 0.000005311 0.000002064 12 6 -0.000000718 0.000002485 0.000001184 13 6 0.000000695 -0.000002142 0.000000236 14 6 0.000000643 -0.000000094 -0.000001881 15 6 0.000002196 -0.000002457 -0.000002562 16 6 -0.000001666 -0.000001624 -0.000001248 17 6 0.000000296 -0.000003729 -0.000000960 18 6 -0.000000924 -0.000000922 -0.000001636 19 6 -0.000001655 0.000002242 -0.000000723 20 6 -0.000000323 -0.000000759 -0.000001097 21 6 -0.000000648 -0.000001632 0.000000460 22 6 -0.000002114 -0.000000211 0.000000249 23 6 0.000001356 -0.000000333 0.000000380 24 6 0.000000937 0.000000760 0.000000422 25 6 0.000000933 0.000000271 -0.000000240 26 6 0.000000520 0.000001178 -0.000000487 27 6 0.000000341 0.000001812 0.000000878 28 6 0.000004408 0.000001440 -0.000001681 29 6 0.000000200 0.000001226 0.000001703 30 6 0.000000116 0.000000290 -0.000000362 31 6 0.000002144 -0.000001099 -0.000001520 32 1 -0.000003459 0.000002758 0.000003044 33 1 -0.000002392 0.000000557 0.000001304 34 1 0.000001153 0.000001036 -0.000000733 35 1 0.000000679 -0.000002172 -0.000001479 36 1 -0.000001139 -0.000003437 -0.000002312 37 1 -0.000001434 -0.000002298 -0.000001371 38 1 -0.000001448 -0.000001130 -0.000000497 39 1 0.000001354 0.000001925 0.000000849 40 1 0.000001316 0.000000680 0.000000138 41 1 0.000001683 0.000002122 0.000001120 42 1 0.000001897 0.000001589 0.000000392 43 1 0.000000446 -0.000000578 -0.000000334 44 1 -0.000001820 -0.000001523 0.000000403 45 1 -0.000002000 -0.000000911 -0.000000429 46 1 0.000002997 -0.000000210 -0.000000856 47 1 0.000003116 -0.000001481 -0.000001804 48 1 0.000002805 -0.000000565 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002379 RMS 0.000000527 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= -1.83D-10 DEPred=-4.13D-10 R= 4.44D-01 Trust test= 4.44D-01 RLast= 2.95D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00221 0.00313 0.00338 0.00448 0.00824 Eigenvalues --- 0.00972 0.01160 0.01378 0.01623 0.01648 Eigenvalues --- 0.01802 0.01886 0.02046 0.02063 0.02124 Eigenvalues --- 0.02132 0.02145 0.02169 0.02170 0.02177 Eigenvalues --- 0.02188 0.02201 0.02204 0.02215 0.02217 Eigenvalues --- 0.02227 0.02243 0.02244 0.02265 0.02355 Eigenvalues --- 0.02430 0.02482 0.02537 0.03180 0.04369 Eigenvalues --- 0.04597 0.04863 0.05043 0.05239 0.05540 Eigenvalues --- 0.05576 0.05644 0.05983 0.06633 0.06665 Eigenvalues --- 0.07320 0.08419 0.08428 0.09481 0.12449 Eigenvalues --- 0.14991 0.15671 0.15892 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16018 Eigenvalues --- 0.16033 0.16091 0.16198 0.16746 0.17064 Eigenvalues --- 0.19051 0.19530 0.20542 0.22033 0.22404 Eigenvalues --- 0.22759 0.23039 0.23469 0.23529 0.23864 Eigenvalues --- 0.24140 0.24655 0.24850 0.24969 0.25014 Eigenvalues --- 0.25036 0.25269 0.25771 0.25879 0.26232 Eigenvalues --- 0.28245 0.28922 0.29892 0.30269 0.30537 Eigenvalues --- 0.31236 0.33251 0.34443 0.34497 0.34549 Eigenvalues --- 0.34641 0.34659 0.34863 0.34984 0.35293 Eigenvalues --- 0.35361 0.35391 0.35400 0.35433 0.35457 Eigenvalues --- 0.35682 0.35898 0.35914 0.36431 0.36723 Eigenvalues --- 0.40263 0.41135 0.41699 0.42138 0.42350 Eigenvalues --- 0.43221 0.43668 0.45256 0.45443 0.46505 Eigenvalues --- 0.46636 0.46857 0.46925 0.47091 0.47361 Eigenvalues --- 0.47746 0.47861 0.48926 0.49876 0.52401 Eigenvalues --- 0.53339 0.54139 0.54496 0.56308 0.59804 Eigenvalues --- 0.64420 0.67967 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.65129016D-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= 2.20849205D-03 Quartic linear search produced a step of -0.35686. 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 3.28105 -0.00000 -0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56327 0.00000 -0.00000 0.00000 0.00000 2.56328 R4 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 -0.00000 0.00000 -0.00000 2.65303 R6 1.84786 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 -0.00000 -0.00000 -0.00000 2.54929 R8 2.54254 0.00000 -0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 -0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49646 -0.00000 -0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 -0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 -0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R18 2.93725 0.00000 -0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 -0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 -0.00000 0.00000 0.00000 2.89689 R24 2.83793 0.00000 -0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.59175 -0.00000 -0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 0.00000 2.04278 R31 2.77205 -0.00000 -0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 -0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 -0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 -0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 -0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 -0.00000 0.00000 -0.00000 2.63917 R45 2.62219 0.00000 -0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 -0.00000 0.00000 -0.00000 2.63024 R49 2.04969 0.00000 0.00000 0.00000 0.00000 2.04969 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 -0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 -0.00000 0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 0.00000 2.25341 A6 1.78558 -0.00000 -0.00000 0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 -0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 -0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 0.00000 2.01158 A10 2.12114 -0.00000 -0.00000 -0.00000 -0.00000 2.12114 A11 2.15043 0.00000 -0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 -0.00000 0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94249 -0.00000 -0.00000 -0.00000 -0.00000 1.94249 A16 1.90495 0.00000 -0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 -0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89842 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93014 0.00000 -0.00000 0.00001 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 0.00000 1.87241 A24 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 -0.00000 0.00000 -0.00000 1.90169 A26 1.93003 -0.00000 0.00000 -0.00001 -0.00001 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 0.00000 1.93896 A28 1.91437 0.00000 -0.00000 0.00001 0.00000 1.91437 A29 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 -0.00000 -0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 -0.00000 0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 -0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 -0.00000 0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89375 0.00000 0.00000 0.00000 0.00000 1.89375 A38 1.89287 0.00000 -0.00000 0.00000 0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 0.00000 1.98170 A40 2.15387 0.00000 -0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24731 0.00000 -0.00000 0.00000 0.00000 2.24732 A45 1.99042 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 -0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 -0.00000 0.00000 -0.00000 2.20912 A48 2.11596 0.00000 -0.00000 0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 -0.00000 0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 -0.00000 0.00000 2.07785 A51 2.10713 0.00000 -0.00000 0.00000 0.00000 2.10713 A52 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 0.00000 2.07847 A54 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 -0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 -0.00000 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0.00002 3.05967 D10 -0.01109 0.00000 0.00001 0.00001 0.00001 -0.01108 D11 3.13733 -0.00000 -0.00000 -0.00000 -0.00001 3.13733 D12 -3.05188 0.00000 0.00000 0.00000 0.00000 -3.05187 D13 0.09655 -0.00000 -0.00001 -0.00001 -0.00002 0.09654 D14 -1.56535 -0.00000 -0.00001 -0.00001 -0.00002 -1.56537 D15 2.57806 -0.00000 -0.00001 -0.00002 -0.00002 2.57804 D16 0.52837 -0.00000 -0.00001 -0.00002 -0.00002 0.52835 D17 1.46565 -0.00000 -0.00000 -0.00001 -0.00001 1.46564 D18 -0.67412 -0.00000 0.00000 -0.00001 -0.00001 -0.67414 D19 -2.72381 -0.00000 0.00000 -0.00001 -0.00001 -2.72382 D20 -0.00465 -0.00000 -0.00002 -0.00001 -0.00003 -0.00468 D21 3.12919 0.00000 0.00000 0.00000 0.00001 3.12919 D22 -0.00168 0.00000 0.00002 0.00002 0.00004 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00755 -0.00000 -0.00002 -0.00001 -0.00003 0.00752 D25 -3.14121 -0.00000 -0.00000 -0.00000 -0.00001 -3.14122 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 -0.00000 -0.00000 -0.00000 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1.03612 D46 -3.12763 0.00000 0.00001 -0.00001 -0.00000 -3.12764 D47 -1.06176 0.00000 0.00000 -0.00000 -0.00000 -1.06176 D48 -0.03707 0.00000 -0.00000 0.00001 0.00001 -0.03706 D49 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D50 2.03824 -0.00000 -0.00000 0.00001 0.00001 2.03825 D51 -1.06290 -0.00000 0.00000 -0.00000 -0.00000 -1.06290 D52 -2.14332 -0.00000 -0.00000 0.00001 0.00001 -2.14331 D53 1.03873 -0.00000 -0.00000 0.00000 -0.00000 1.03873 D54 1.00440 0.00000 0.00001 -0.00002 -0.00001 1.00439 D55 3.10157 0.00000 0.00001 -0.00002 -0.00001 3.10156 D56 -1.08606 0.00000 0.00001 -0.00001 -0.00001 -1.08607 D57 -1.11500 -0.00000 0.00001 -0.00002 -0.00001 -1.11501 D58 0.98217 -0.00000 0.00001 -0.00002 -0.00001 0.98216 D59 3.07772 -0.00000 0.00001 -0.00002 -0.00001 3.07771 D60 3.09042 -0.00000 0.00001 -0.00002 -0.00001 3.09041 D61 -1.09560 0.00000 0.00001 -0.00002 -0.00001 -1.09561 D62 0.99996 -0.00000 0.00001 -0.00002 -0.00001 0.99995 D63 2.33819 -0.00000 0.00000 0.00001 0.00001 2.33820 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0.00000 0.00000 0.00461 D101 -3.10257 -0.00000 0.00000 -0.00001 -0.00001 -3.10257 D102 0.03113 -0.00000 0.00000 -0.00001 -0.00001 0.03112 D103 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D105 -0.02918 0.00000 -0.00000 0.00001 0.00001 -0.02918 D106 3.10102 0.00000 -0.00000 0.00001 0.00001 3.10103 D107 -3.13149 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00055 D111 0.00621 -0.00000 -0.00000 0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 -0.00000 0.00000 0.00000 -3.13307 D113 -3.14037 0.00000 -0.00000 0.00000 0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 -0.00000 0.00000 0.00000 3.13114 D122 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00076 D123 -0.00967 0.00000 -0.00000 0.00000 0.00000 -0.00966 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 0.000062 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.115923D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979342 6.700022 2 9 0 -2.025401 10.793220 2.825083 3 9 0 2.451704 9.492875 0.044095 4 8 0 1.048679 8.394971 4.494286 5 7 0 1.086009 11.149293 5.102088 6 7 0 2.097053 10.862114 5.947777 7 7 0 2.723892 12.460393 4.473034 8 7 0 -0.528075 7.361677 6.474259 9 7 0 3.815122 4.275733 11.919155 10 6 0 3.051921 11.675330 5.531638 11 6 0 1.478382 12.094244 4.228379 12 6 0 -0.145753 10.401603 5.140515 13 6 0 -0.086173 9.166722 4.198463 14 6 0 -1.387628 8.317737 4.367633 15 6 0 -1.372937 7.095176 3.442904 16 6 0 -1.517970 7.870655 5.795374 17 6 0 -2.201399 7.295552 8.057932 18 6 0 -0.887285 7.037195 7.762381 19 6 0 3.017746 4.747203 11.215789 20 6 0 0.113346 6.455734 8.663746 21 6 0 -0.088964 6.423714 10.051645 22 6 0 0.858301 5.861487 10.892580 23 6 0 2.036636 5.325500 10.352123 24 6 0 2.254637 5.360289 8.967728 25 6 0 1.298001 5.921751 8.135586 26 6 0 0.055869 9.646917 2.763078 27 6 0 1.196473 9.331186 2.025204 28 6 0 1.340258 9.811718 0.731426 29 6 0 0.380253 10.610026 0.125288 30 6 0 -0.763048 10.931688 0.851020 31 6 0 -0.904329 10.449545 2.143188 32 1 0 4.018668 11.706884 6.015467 33 1 0 0.832243 12.479319 3.452414 34 1 0 0.863563 7.954272 5.347334 35 1 0 -2.244386 8.950292 4.120633 36 1 0 -2.739348 7.102446 8.975463 37 1 0 -0.985494 6.858452 10.482497 38 1 0 0.698664 5.841877 11.965738 39 1 0 3.168170 4.945480 8.554065 40 1 0 1.458363 5.944498 7.063046 41 1 0 1.968592 8.716744 2.471436 42 1 0 0.527790 10.969071 -0.887524 43 1 0 -1.546195 11.552190 0.428214 44 1 0 -0.971813 11.058738 4.865907 45 1 0 -0.284879 10.075116 6.172409 46 1 0 -0.491634 6.482796 3.646408 47 1 0 -2.267363 6.486078 3.597062 48 1 0 -1.343682 7.408174 2.395969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733208 5.428559 0.000000 4 O 4.625681 4.241202 4.793545 0.000000 5 N 5.409644 3.872003 5.494737 2.820834 0.000000 6 N 5.900405 5.172097 6.070754 3.049347 1.349026 7 N 7.599719 5.296319 5.338141 4.397095 2.190286 8 N 2.553980 5.228189 7.400547 2.733888 4.339833 9 N 9.345939 12.621073 13.042029 8.930287 10.058145 10 C 7.183454 5.820889 5.936034 3.981185 2.079913 11 C 6.562084 3.992292 5.022221 3.733626 1.345458 12 C 4.052524 3.007934 5.791896 2.422983 1.441442 13 C 4.016763 2.879631 4.879136 1.403922 2.474093 14 C 2.853280 2.985670 5.900372 2.440818 3.830928 15 C 3.744955 3.805646 5.650553 2.942634 5.023462 16 C 1.736255 4.197797 7.174059 2.924966 4.243915 17 C 1.715453 6.296616 9.523717 4.946848 5.864758 18 C 2.542175 6.307134 8.760774 4.033852 5.280189 19 C 8.185551 11.506155 12.151073 7.896965 9.060668 20 C 3.980606 7.581425 9.433479 4.692535 5.971681 21 C 4.701472 8.664039 10.771527 6.005358 6.943325 22 C 6.076018 9.885456 11.550564 6.884254 7.844905 23 C 6.760732 10.151474 11.126309 6.686701 7.898299 24 C 6.290504 9.250273 9.836073 5.538531 7.058430 25 C 4.973170 7.935846 8.919428 4.408860 6.047664 26 C 5.252984 2.376876 3.627206 2.355869 2.964674 27 C 6.423215 3.627371 2.350860 2.644751 3.575603 28 C 7.601599 4.083430 1.345138 4.031291 4.577820 29 C 7.845143 3.620721 2.354894 4.943824 5.055436 30 C 6.921919 2.347261 3.613299 4.794859 4.640899 31 C 5.589406 1.356427 4.072391 3.682821 3.634031 32 H 7.972945 6.895223 6.558544 4.701446 3.121804 33 H 6.741788 3.376774 4.812291 4.220692 2.134196 34 H 4.089758 4.771529 5.745767 0.977842 3.212131 35 H 2.856715 2.263357 6.242260 3.360397 4.109792 36 H 2.452023 7.208239 10.603325 6.008387 6.783314 37 H 4.427797 8.671781 11.301095 6.508258 7.186880 38 H 6.778392 10.746530 12.590811 7.903379 8.684952 39 H 7.116038 9.694868 9.675315 5.733502 7.398570 40 H 4.910515 7.321683 7.927382 3.573681 5.574397 41 H 6.562867 4.515395 2.593793 2.245372 3.690065 42 H 8.884029 4.509230 2.597789 5.988421 6.018267 43 H 7.362239 2.559424 4.513481 5.764922 5.379212 44 H 4.116276 2.312036 6.117374 3.363947 2.073310 45 H 3.467056 3.840532 6.736774 2.723483 2.044205 46 H 4.223237 4.648308 5.540801 2.597667 5.136551 47 H 3.519803 4.382461 6.628273 3.930015 5.937658 48 H 4.645540 3.479571 4.927702 3.331680 5.217514 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406988 6.370015 0.000000 9 N 9.054807 11.118640 7.617959 0.000000 10 C 1.321463 1.358149 5.684409 9.804942 0.000000 11 C 2.203912 1.321067 5.609548 11.213274 2.085665 12 C 2.427740 3.594303 3.341585 9.958151 3.464170 13 C 3.271228 4.338217 2.938148 9.937352 4.232978 14 C 4.594966 5.837577 2.467946 10.021571 5.686645 15 C 5.701319 6.828670 3.158153 10.330152 6.702237 16 C 4.694726 6.388088 1.303778 8.880655 5.952228 17 C 5.970746 7.986587 2.304866 7.760597 7.291226 18 C 5.179678 7.298731 1.376074 6.856900 6.481192 19 C 8.123532 10.249117 6.472281 1.163106 8.961567 20 C 5.543263 7.773863 2.454792 5.390105 6.759401 21 C 6.428048 8.687609 3.724283 4.831490 7.607568 22 C 7.140858 9.393432 4.867665 3.508740 8.206853 23 C 7.075027 9.270529 5.075587 2.592414 8.036680 24 C 6.278138 8.416291 4.238682 3.510313 7.233403 25 C 5.461884 7.628977 2.857962 4.833287 6.554422 26 C 3.973090 4.237682 4.397292 11.261232 4.555844 27 C 4.305969 4.256386 5.162085 11.415130 4.607904 28 C 5.374606 4.788481 6.517170 12.725461 5.426313 29 C 6.075551 5.274409 7.189316 13.820886 6.123830 30 C 5.844823 5.254967 6.664909 13.702737 6.084010 31 C 4.863476 4.757697 5.332417 12.488343 5.351266 32 H 2.100196 2.150190 6.305885 9.492996 1.081520 33 H 3.231398 2.149502 6.096907 12.160678 3.145877 34 H 3.215210 4.952813 1.886209 8.089016 4.320781 35 H 5.083464 6.093339 3.317978 10.926394 6.121081 36 H 6.833210 8.878426 3.348574 7.721185 8.143095 37 H 6.789337 9.014152 4.065518 5.637406 8.000877 38 H 7.960787 10.200339 5.828466 3.488164 8.998035 39 H 6.553365 8.563067 4.881170 3.491552 7.378310 40 H 5.082785 7.125070 2.510180 5.649856 6.142237 41 H 4.087060 4.311819 4.908375 10.601492 4.392228 42 H 7.013941 5.981846 8.265833 14.819526 6.933663 43 H 6.649438 5.951390 7.426414 14.619584 6.870427 44 H 3.259915 3.972055 4.056102 10.893678 4.124781 45 H 2.518615 4.198824 2.740987 9.136079 3.755729 46 H 5.583550 6.837732 2.961504 9.584238 6.563024 47 H 6.612388 7.834054 3.474199 10.542271 7.678913 48 H 6.031891 6.810601 4.159306 11.274596 6.882032 11 12 13 14 15 11 C 0.000000 12 C 2.516911 0.000000 13 C 3.319505 1.554330 0.000000 14 C 4.742932 2.545996 1.563067 0.000000 15 C 5.808413 3.914118 2.553024 1.532969 0.000000 16 C 5.410388 2.952544 2.505984 1.501771 2.481232 17 C 7.157773 4.731232 4.782359 3.914767 4.693078 18 C 6.607518 4.329352 4.228259 3.662574 4.347080 19 C 10.255367 8.881943 8.854904 8.891191 9.230862 20 C 7.302643 5.296241 5.227620 4.916967 5.465813 21 C 8.277796 6.320286 6.464042 6.130404 6.765715 22 C 9.145673 7.396420 7.525145 7.324773 7.873886 23 C 9.144823 7.595426 7.558362 7.516195 7.905330 24 C 8.271043 6.769363 6.535611 6.570652 6.833213 25 C 7.307426 5.578884 5.286465 5.210645 5.525586 26 C 3.187485 2.502481 1.520228 2.534758 3.002504 27 C 3.545129 3.557039 2.528890 3.632028 3.689374 28 C 4.178239 4.690017 3.804086 4.784907 4.700335 29 C 4.499348 5.047041 4.346428 5.135901 5.141442 30 C 4.216882 4.365984 3.844300 4.425992 4.669974 31 C 3.567963 3.092201 2.557180 3.118708 3.627761 32 H 3.129982 4.451034 5.157872 6.590122 7.546876 33 H 1.080694 2.850100 3.517582 4.804604 5.818239 34 H 4.332370 2.655357 1.921442 2.481891 3.060528 35 H 4.873914 2.747858 2.170434 1.093238 2.158748 36 H 8.077258 5.684892 5.841258 4.953401 5.698801 37 H 8.520458 6.464971 6.754700 6.299428 7.054219 38 H 9.978316 8.251534 8.485348 8.259159 8.860078 39 H 8.524774 7.239039 6.883378 7.046533 7.167064 40 H 6.771641 5.112250 4.579755 4.582268 4.737694 41 H 3.838575 3.799103 2.721610 3.875432 3.839146 42 H 5.323729 6.092039 5.430716 6.189917 6.113300 43 H 4.887037 5.048848 4.694347 5.099592 5.383618 44 H 2.735355 1.090694 2.193072 2.816782 4.230326 45 H 3.311377 1.091217 2.182001 2.749846 4.184986 46 H 5.975617 4.208210 2.769949 2.165636 1.092299 47 H 6.773528 4.713259 3.507866 2.173175 1.093052 48 H 5.768971 4.234169 2.814748 2.171795 1.093114 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727197 6.611022 5.693800 0.000000 20 C 3.590369 2.535813 1.466908 4.227002 0.000000 21 C 4.717154 3.032717 2.500881 3.717199 1.402932 22 C 5.972012 4.410616 3.771937 2.451386 2.424002 23 C 6.314824 5.206280 4.264502 1.429309 2.797693 24 C 5.531576 4.942593 3.759860 2.451936 2.424362 25 C 4.147832 3.760207 2.481728 3.718163 1.402675 26 C 3.850571 6.217689 5.717798 10.209223 6.708564 27 C 4.869860 7.216866 6.520709 10.430570 7.315164 28 C 6.130315 8.517753 7.879991 11.763722 8.699980 29 C 6.577027 8.976498 8.526252 12.819059 9.499192 30 C 5.863998 8.199386 7.934068 12.647953 9.046597 31 C 4.512836 6.827464 6.574173 11.411024 7.713875 32 H 6.739396 7.894349 6.994718 8.745419 7.059709 33 H 5.679151 7.568700 7.151874 11.172826 7.997398 34 H 2.424754 4.144303 3.120729 7.025992 3.715781 35 H 2.120862 4.271105 4.331743 9.782496 5.693997 36 H 3.492116 1.080991 2.214940 6.611381 2.941643 37 H 4.824646 2.747361 2.727751 4.584869 2.162750 38 H 6.863148 5.078827 4.648896 2.671867 3.409189 39 H 6.174701 5.882283 4.631280 2.673334 3.409523 40 H 3.765054 4.026041 2.680508 4.594612 2.152365 41 H 4.890863 7.114601 6.242677 9.660315 6.848270 42 H 7.645027 10.048105 9.606401 13.834801 10.572073 43 H 6.508525 8.761327 8.637670 13.546556 9.826083 44 H 3.365423 5.085516 4.956764 9.801687 6.065377 45 H 2.553883 3.867069 3.481360 8.045475 4.411946 46 H 2.756369 4.800564 4.171946 8.521946 5.053753 47 H 2.703926 4.534199 4.422469 9.434038 5.598213 48 H 3.435145 5.727669 5.398547 10.192745 6.505006 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401886 0.000000 25 C 2.418040 2.792486 2.411251 1.386669 0.000000 26 C 7.970773 9.003454 8.954981 7.855408 6.654592 27 C 8.633047 9.528039 9.278415 8.067613 6.997951 28 C 10.019368 10.912638 10.638088 9.406805 8.363924 29 C 10.783225 11.777594 11.630046 10.452837 9.326685 30 C 10.267800 11.365238 11.381500 10.296983 9.078122 31 C 8.911556 10.035387 10.113937 9.080415 7.826877 32 H 7.815066 8.242743 7.965997 7.218513 6.735332 33 H 9.003823 9.957532 10.011677 9.117153 8.071600 34 H 5.037902 5.927017 5.773600 4.665950 3.477675 35 H 6.797525 8.063911 8.384374 7.524869 6.151456 36 H 2.939963 4.261267 5.278518 5.289145 4.289477 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158834 3.411897 3.877583 39 H 3.877737 3.412215 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182364 8.961077 8.579650 7.317747 6.351714 42 H 11.861959 12.843968 12.667130 11.470241 10.367506 43 H 11.001600 12.151899 12.251216 11.212014 9.959662 44 H 7.011045 8.165876 8.486422 7.727046 6.498576 45 H 5.331003 6.429739 6.739310 6.040906 4.859013 46 H 6.418154 7.396983 7.259346 6.092494 4.865212 47 H 6.812558 7.961436 8.093343 7.110551 5.799007 48 H 7.820029 8.912540 8.891820 7.767223 6.490851 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409237 1.387605 0.000000 29 C 2.826790 2.431322 1.387915 0.000000 30 C 2.444837 2.789271 2.385902 1.391865 0.000000 31 C 1.396587 2.382859 2.727282 2.397462 1.386406 32 H 5.524968 5.434237 6.219857 7.009662 7.080766 33 H 3.016695 3.475678 3.844210 3.842957 3.421604 34 H 3.193086 3.611547 4.998395 5.878468 5.632736 35 H 2.760328 4.046654 5.007839 5.060260 4.100081 36 H 7.271952 8.292410 9.588925 10.018015 9.196490 37 H 8.273415 9.077511 10.450564 11.100061 10.459737 38 H 9.979001 10.546910 11.932353 12.768433 12.311773 39 H 8.082416 8.108516 9.392296 10.531089 10.517893 40 H 5.845051 6.076027 7.420159 8.429826 8.270188 41 H 2.146808 1.082973 2.149746 3.407601 3.872154 42 H 3.911227 3.407901 2.149551 1.084652 2.165686 43 H 3.412955 3.873688 3.384197 2.165788 1.084945 44 H 2.733360 3.969319 4.898435 4.950039 4.022318 45 H 3.452970 4.466223 5.684606 6.107061 5.411058 46 H 3.330419 3.686642 4.789016 5.494770 5.261226 47 H 4.010466 4.750109 5.682137 6.005834 5.437569 48 H 2.665611 3.207464 3.968786 4.287167 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388375 0.000000 33 H 2.974851 4.161634 0.000000 34 H 4.429264 4.948049 4.905890 0.000000 35 H 2.820248 7.100355 4.729291 3.486574 0.000000 36 H 7.826260 8.696735 8.495357 5.183617 5.218132 37 H 9.080011 8.276672 9.182613 5.566842 6.814244 38 H 10.967346 8.990354 10.795840 6.949293 8.936972 39 H 9.379729 7.272167 9.393728 4.964591 8.061613 40 H 7.076918 6.392001 7.492168 2.708625 5.603833 41 H 3.371056 5.069902 4.050998 3.173837 4.530295 42 H 3.392063 7.770578 4.605280 6.933629 6.069767 43 H 2.137511 7.887269 3.957565 6.553601 4.570700 44 H 2.790854 5.162023 2.696411 3.638418 2.573017 45 H 4.093719 4.605194 3.798227 2.549048 3.051997 46 H 4.262052 7.297010 6.143987 2.625824 3.063587 47 H 4.436292 8.521718 6.748883 3.875789 2.519326 48 H 3.083321 7.767527 5.618474 3.725683 2.482713 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463700 0.000000 39 H 6.303082 4.962987 4.305984 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189812 8.738247 10.000967 7.256707 5.387816 42 H 11.086185 12.184605 13.839208 11.506470 9.451131 43 H 9.709752 11.110092 13.067575 11.484916 9.192093 44 H 5.972008 7.013464 8.967371 8.253114 6.073601 45 H 4.766372 5.423527 7.242260 6.626386 4.571010 46 H 5.816787 6.864192 8.428454 6.312100 3.970601 47 H 5.434139 7.013634 8.902081 7.516006 5.117362 48 H 6.732837 8.113102 9.909841 8.021460 5.636969 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456950 5.946328 4.501835 0.000000 45 H 4.540980 7.162558 6.063698 1.773792 0.000000 46 H 3.524740 6.459290 6.096525 4.759936 4.396384 47 H 4.917948 6.929764 6.018901 4.919109 4.841885 48 H 3.562191 5.192661 4.591943 4.423290 4.742905 46 47 48 46 H 0.000000 47 H 1.776417 0.000000 48 H 1.773670 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330329 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756975037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213090579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2768 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000193 -0.000003230 -0.000002455 2 9 -0.000000941 -0.000001399 -0.000000398 3 9 0.000001535 0.000003314 0.000002052 4 8 0.000000313 0.000000942 0.000001271 5 7 -0.000001294 -0.000000690 0.000001335 6 7 -0.000003588 0.000001849 0.000001928 7 7 -0.000003593 0.000002674 0.000002777 8 7 0.000001265 -0.000001363 -0.000000556 9 7 0.000000326 0.000001483 0.000001514 10 6 -0.000002720 0.000002300 0.000001380 11 6 -0.000001343 0.000002307 0.000000909 12 6 -0.000001458 0.000000416 0.000000602 13 6 0.000000346 -0.000001028 -0.000000001 14 6 0.000000588 -0.000001215 -0.000001326 15 6 0.000002686 -0.000001717 -0.000001938 16 6 0.000000093 -0.000000907 -0.000001168 17 6 -0.000000090 -0.000003036 -0.000001309 18 6 -0.000000337 -0.000001411 -0.000001574 19 6 -0.000000801 0.000001479 0.000000125 20 6 -0.000000065 -0.000000956 -0.000000794 21 6 -0.000000730 -0.000001565 -0.000000219 22 6 -0.000001343 -0.000000525 -0.000000067 23 6 0.000000527 0.000000192 0.000000232 24 6 0.000000949 0.000000827 0.000000565 25 6 0.000000734 0.000000346 0.000000001 26 6 0.000000469 0.000000498 -0.000000010 27 6 0.000000808 0.000001782 0.000000755 28 6 0.000003183 0.000001716 -0.000000232 29 6 0.000000797 0.000001203 0.000001095 30 6 0.000000329 0.000000224 -0.000000411 31 6 0.000001215 -0.000000779 -0.000000649 32 1 -0.000003352 0.000003031 0.000002975 33 1 -0.000002436 0.000000637 0.000001243 34 1 0.000000388 0.000000925 -0.000000257 35 1 0.000000529 -0.000002097 -0.000001406 36 1 -0.000001023 -0.000003511 -0.000002279 37 1 -0.000001519 -0.000002330 -0.000001248 38 1 -0.000001470 -0.000001144 -0.000000455 39 1 0.000001328 0.000001898 0.000000883 40 1 0.000001321 0.000000632 0.000000142 41 1 0.000001680 0.000002111 0.000001019 42 1 0.000001722 0.000001591 0.000000539 43 1 0.000000399 -0.000000568 -0.000000449 44 1 -0.000001939 -0.000001186 0.000000021 45 1 -0.000001854 -0.000000944 -0.000000202 46 1 0.000002827 -0.000000292 -0.000000942 47 1 0.000002940 -0.000001758 -0.000001915 48 1 0.000002794 -0.000000728 -0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001044 RMS 0.000000228 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.01D-10 DEPred=-2.12D-10 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.01D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00308 0.00348 0.00462 0.00823 Eigenvalues --- 0.00945 0.01140 0.01380 0.01531 0.01645 Eigenvalues --- 0.01802 0.01888 0.02048 0.02063 0.02124 Eigenvalues --- 0.02133 0.02151 0.02170 0.02171 0.02175 Eigenvalues --- 0.02191 0.02201 0.02203 0.02216 0.02217 Eigenvalues --- 0.02228 0.02242 0.02243 0.02266 0.02360 Eigenvalues --- 0.02441 0.02481 0.02546 0.03246 0.04446 Eigenvalues --- 0.04775 0.04848 0.05182 0.05439 0.05569 Eigenvalues --- 0.05642 0.05798 0.06136 0.06657 0.06972 Eigenvalues --- 0.07509 0.08412 0.08454 0.09432 0.12459 Eigenvalues --- 0.15149 0.15651 0.15801 0.15919 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16020 0.16050 0.16205 0.16676 0.17461 Eigenvalues --- 0.19115 0.19599 0.20625 0.22020 0.22140 Eigenvalues --- 0.22625 0.22954 0.23326 0.23521 0.23842 Eigenvalues --- 0.24144 0.24626 0.24937 0.24972 0.24995 Eigenvalues --- 0.25054 0.25349 0.25816 0.25847 0.26303 Eigenvalues --- 0.27087 0.28913 0.29712 0.30353 0.30406 Eigenvalues --- 0.31204 0.33274 0.34392 0.34513 0.34521 Eigenvalues --- 0.34639 0.34688 0.34862 0.34977 0.35294 Eigenvalues --- 0.35359 0.35388 0.35419 0.35437 0.35442 Eigenvalues --- 0.35682 0.35893 0.35915 0.36443 0.36786 Eigenvalues --- 0.39949 0.41022 0.41714 0.42283 0.42296 Eigenvalues --- 0.42938 0.43773 0.45345 0.45616 0.46289 Eigenvalues --- 0.46644 0.46876 0.47037 0.47189 0.47358 Eigenvalues --- 0.47752 0.47851 0.49076 0.49737 0.52408 Eigenvalues --- 0.52735 0.53878 0.54264 0.56104 0.59412 Eigenvalues --- 0.64054 0.67416 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.74026297D-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= 2.53598316D-03 Quartic linear search produced a step of 0.02760. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 -0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 -0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 -0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 -0.00000 -0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 -0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 -0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 -0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 -0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 -0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 -0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87282 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 -0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 -0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 -0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 -0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 -0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 -0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 -0.00000 -0.00000 -0.00000 2.63024 R49 2.04969 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 -0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 -0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 -0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 -0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 -0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 -0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 -0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94249 -0.00000 -0.00000 -0.00000 -0.00000 1.94249 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 -0.00000 -0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 -0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00001 0.00001 1.87242 A24 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 -0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 -0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 0.00000 -0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 -0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 -0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 -0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 -0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 -0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89375 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 -0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 -0.00000 -0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 -0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 -0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 -0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 -0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 -0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 -0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 -0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 0.00000 -0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A64 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09953 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 -0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 -0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 -0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 -0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 -0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 -0.00000 0.00000 0.00000 0.00000 2.12012 A78 2.08209 -0.00000 -0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11988 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08371 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 A85 3.14286 -0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 -0.00000 0.00000 0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 0.00000 -0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 -0.00000 -0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 -0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 -0.00000 -0.00000 -0.00000 -2.95408 D8 0.00919 -0.00000 0.00000 -0.00001 -0.00001 0.00918 D9 3.05967 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 -0.00000 0.00000 0.00000 3.13733 D12 -3.05187 -0.00000 0.00000 -0.00001 -0.00001 -3.05188 D13 0.09654 -0.00000 -0.00000 -0.00001 -0.00001 0.09653 D14 -1.56537 -0.00000 -0.00000 -0.00002 -0.00002 -1.56539 D15 2.57804 -0.00000 -0.00000 -0.00002 -0.00002 2.57801 D16 0.52835 -0.00000 -0.00000 -0.00002 -0.00002 0.52832 D17 1.46564 0.00000 -0.00000 -0.00001 -0.00001 1.46564 D18 -0.67414 0.00000 -0.00000 -0.00001 -0.00001 -0.67414 D19 -2.72382 -0.00000 -0.00000 -0.00001 -0.00001 -2.72383 D20 -0.00468 0.00000 -0.00000 0.00001 0.00001 -0.00467 D21 3.12919 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00001 -0.00001 -0.00165 D23 -3.13537 -0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 0.00000 -0.00000 0.00000 0.00000 0.00752 D25 -3.14122 0.00000 -0.00000 0.00000 0.00000 -3.14122 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13382 0.00000 -0.00000 0.00000 0.00000 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 -0.00000 0.00000 0.00000 0.00000 -3.13843 D30 0.93048 0.00000 0.00000 -0.00001 -0.00001 0.93047 D31 3.05382 -0.00000 0.00000 -0.00001 -0.00001 3.05381 D32 -1.11629 -0.00000 0.00000 -0.00001 -0.00001 -1.11630 D33 3.05354 0.00000 0.00000 -0.00001 -0.00001 3.05354 D34 -1.10630 0.00000 0.00000 -0.00001 -0.00001 -1.10631 D35 1.00678 -0.00000 0.00000 -0.00001 -0.00001 1.00677 D36 -1.13114 0.00000 0.00000 -0.00001 -0.00001 -1.13115 D37 0.99219 -0.00000 0.00000 -0.00001 -0.00001 0.99219 D38 3.10528 -0.00000 0.00000 -0.00001 -0.00001 3.10527 D39 -1.03538 -0.00000 -0.00000 -0.00000 -0.00000 -1.03538 D40 1.08405 -0.00000 -0.00000 -0.00000 -0.00000 1.08405 D41 -3.13326 -0.00000 -0.00000 -0.00000 -0.00000 -3.13326 D42 3.13196 0.00000 -0.00000 0.00000 0.00000 3.13196 D43 -1.03179 0.00000 -0.00000 0.00000 0.00000 -1.03179 D44 1.03408 0.00000 -0.00000 0.00000 0.00000 1.03408 D45 1.03612 0.00000 -0.00000 0.00000 0.00000 1.03612 D46 -3.12764 0.00000 -0.00000 0.00000 0.00000 -3.12763 D47 -1.06176 0.00000 -0.00000 0.00000 0.00000 -1.06176 D48 -0.03706 0.00000 0.00000 0.00001 0.00001 -0.03704 D49 -3.13821 0.00000 0.00000 0.00001 0.00001 -3.13820 D50 2.03825 -0.00000 0.00000 0.00001 0.00001 2.03826 D51 -1.06290 -0.00000 -0.00000 0.00001 0.00001 -1.06289 D52 -2.14331 0.00000 0.00000 0.00001 0.00001 -2.14330 D53 1.03873 0.00000 -0.00000 0.00000 0.00000 1.03873 D54 1.00439 -0.00000 -0.00000 -0.00000 -0.00001 1.00439 D55 3.10156 -0.00000 -0.00000 -0.00000 -0.00001 3.10156 D56 -1.08607 -0.00000 -0.00000 -0.00001 -0.00001 -1.08607 D57 -1.11501 0.00000 -0.00000 -0.00001 -0.00001 -1.11502 D58 0.98216 0.00000 -0.00000 -0.00001 -0.00001 0.98215 D59 3.07771 0.00000 -0.00000 -0.00001 -0.00001 3.07771 D60 3.09041 0.00000 -0.00000 -0.00000 -0.00001 3.09040 D61 -1.09561 0.00000 -0.00000 -0.00001 -0.00001 -1.09561 D62 0.99995 -0.00000 -0.00000 -0.00001 -0.00001 0.99994 D63 2.33820 -0.00000 0.00000 0.00001 0.00001 2.33821 D64 -0.80416 -0.00000 0.00000 0.00000 0.00000 -0.80416 D65 -1.81087 0.00000 0.00000 0.00001 0.00001 -1.81086 D66 1.32995 0.00000 0.00000 0.00000 0.00000 1.32996 D67 0.27575 0.00000 0.00000 0.00001 0.00001 0.27576 D68 -2.86661 0.00000 0.00000 0.00000 0.00000 -2.86661 D69 -0.01415 -0.00000 -0.00000 0.00000 0.00000 -0.01415 D70 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D71 3.09987 -0.00000 0.00000 0.00000 0.00000 3.09987 D72 -0.02914 -0.00000 0.00000 0.00000 0.00000 -0.02913 D73 2.85497 0.00000 -0.00000 0.00002 0.00002 2.85499 D74 -0.28484 0.00000 -0.00000 0.00002 0.00002 -0.28482 D75 -0.29982 0.00000 -0.00000 0.00002 0.00002 -0.29980 D76 2.84356 0.00000 -0.00000 0.00002 0.00002 2.84358 D77 3.13188 -0.00000 -0.00000 -0.00000 -0.00000 3.13188 D78 -0.03021 0.00000 -0.00000 0.00000 0.00000 -0.03021 D79 -0.01148 -0.00000 -0.00000 -0.00000 -0.00000 -0.01148 D80 3.10961 0.00000 -0.00000 0.00000 0.00000 3.10961 D81 -3.13527 -0.00000 0.00000 0.00000 0.00000 -3.13527 D82 -0.00176 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0.00000 0.00000 0.00462 D101 -3.10257 -0.00000 -0.00000 -0.00000 -0.00001 -3.10258 D102 0.03112 -0.00000 -0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D105 -0.02918 0.00000 0.00000 0.00001 0.00001 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00001 3.10103 D107 -3.13150 0.00000 -0.00000 0.00000 0.00000 -3.13149 D108 -0.00129 0.00000 -0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 -0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D112 -3.13307 -0.00000 0.00000 -0.00000 -0.00000 -3.13307 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 -0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000022 0.000004 NO Predicted change in Energy=-4.542624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979336 6.700013 2 9 0 -2.025395 10.793231 2.825101 3 9 0 2.451669 9.492862 0.044060 4 8 0 1.048684 8.394973 4.494282 5 7 0 1.086022 11.149282 5.102094 6 7 0 2.097048 10.862109 5.947804 7 7 0 2.723921 12.460372 4.473059 8 7 0 -0.528068 7.361683 6.474257 9 7 0 3.815116 4.275745 11.919167 10 6 0 3.051929 11.675313 5.531672 11 6 0 1.478414 12.094227 4.228384 12 6 0 -0.145745 10.401603 5.140511 13 6 0 -0.086167 9.166722 4.198457 14 6 0 -1.387622 8.317739 4.367628 15 6 0 -1.372935 7.095176 3.442900 16 6 0 -1.517964 7.870658 5.795370 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037198 7.762378 19 6 0 3.017743 4.747215 11.215798 20 6 0 0.113348 6.455740 8.663746 21 6 0 -0.088977 6.423698 10.051642 22 6 0 0.858286 5.861473 10.892580 23 6 0 2.036635 5.325510 10.352129 24 6 0 2.254651 5.360322 8.967737 25 6 0 1.298017 5.921782 8.135592 26 6 0 0.055868 9.646918 2.763071 27 6 0 1.196461 9.331181 2.025183 28 6 0 1.340234 9.811712 0.731403 29 6 0 0.380225 10.610024 0.125277 30 6 0 -0.763066 10.931692 0.851021 31 6 0 -0.904333 10.449551 2.143191 32 1 0 4.018667 11.706865 6.015519 33 1 0 0.832289 12.479299 3.452406 34 1 0 0.863566 7.954279 5.347332 35 1 0 -2.244379 8.950295 4.120628 36 1 0 -2.739351 7.102439 8.975453 37 1 0 -0.985519 6.858416 10.482490 38 1 0 0.698637 5.841845 11.965736 39 1 0 3.168196 4.945533 8.554078 40 1 0 1.458391 5.944544 7.063054 41 1 0 1.968582 8.716736 2.471408 42 1 0 0.527753 10.969067 -0.887538 43 1 0 -1.546214 11.552198 0.428225 44 1 0 -0.971801 11.058743 4.865902 45 1 0 -0.284879 10.075112 6.172403 46 1 0 -0.491631 6.482798 3.646399 47 1 0 -2.267361 6.486079 3.597064 48 1 0 -1.343687 7.408174 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886193 0.000000 3 F 8.733203 5.428559 0.000000 4 O 4.625681 4.241198 4.793559 0.000000 5 N 5.409646 3.872000 5.494764 2.820824 0.000000 6 N 5.900394 5.172094 6.070815 3.049352 1.349025 7 N 7.599720 5.296332 5.338190 4.397083 2.190286 8 N 2.553981 5.228178 7.400554 2.733887 4.339819 9 N 9.345937 12.621063 13.042066 8.930292 10.058129 10 C 7.183446 5.820894 5.936101 3.981181 2.079912 11 C 6.562093 3.992301 5.022240 3.733611 1.345459 12 C 4.052529 3.007919 5.791907 2.422980 1.441441 13 C 4.016765 2.879625 4.879139 1.403921 2.474092 14 C 2.853279 2.985666 5.900365 2.440818 3.830926 15 C 3.744949 3.805652 5.650541 2.942638 5.023463 16 C 1.736255 4.197786 7.174058 2.924964 4.243908 17 C 1.715453 6.296603 9.523721 4.946849 5.864754 18 C 2.542175 6.307121 8.760783 4.033853 5.280178 19 C 8.185549 11.506143 12.151105 7.896968 9.060651 20 C 3.980606 7.581412 9.433496 4.692537 5.971666 21 C 4.701471 8.664031 10.771554 6.005369 6.943328 22 C 6.076016 9.885447 11.550596 6.884264 7.844905 23 C 6.760731 10.151463 11.126337 6.686705 7.898282 24 C 6.290504 9.250258 9.836093 5.538526 7.058396 25 C 4.973170 7.935830 8.919441 4.408853 6.047629 26 C 5.252983 2.376875 3.627205 2.355874 2.964683 27 C 6.423214 3.627370 2.350859 2.644763 3.575621 28 C 7.601595 4.083431 1.345137 4.031304 4.577844 29 C 7.845133 3.620722 2.354894 4.943834 5.055458 30 C 6.921908 2.347262 3.613300 4.794865 4.640915 31 C 5.589398 1.356428 4.072389 3.682824 3.634039 32 H 7.972930 6.895228 6.558629 4.701445 3.121802 33 H 6.741803 3.376788 4.812278 4.220669 2.134196 34 H 4.089757 4.771519 5.745782 0.977842 3.212113 35 H 2.856715 2.263350 6.242248 3.360396 4.109792 36 H 2.452022 7.208224 10.603330 6.008389 6.783313 37 H 4.427794 8.671776 11.301124 6.508273 7.186897 38 H 6.778389 10.746524 12.590847 7.903393 8.684961 39 H 7.116039 9.694851 9.675331 5.733491 7.398524 40 H 4.910517 7.321664 7.927386 3.573661 5.574345 41 H 6.562870 4.515394 2.593794 2.245387 3.690082 42 H 8.884018 4.509232 2.597788 5.988431 6.018291 43 H 7.362224 2.559426 4.513482 5.764927 5.379224 44 H 4.116287 2.312017 6.117376 3.363945 2.073311 45 H 3.467055 3.840510 6.736787 2.723480 2.044204 46 H 4.223235 4.648311 5.540790 2.597670 5.136547 47 H 3.519790 4.382468 6.628260 3.930016 5.937656 48 H 4.645533 3.479582 4.927688 3.331689 5.217520 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406968 6.369997 0.000000 9 N 9.054784 11.118604 7.617959 0.000000 10 C 1.321463 1.358149 5.684386 9.804905 0.000000 11 C 2.203912 1.321066 5.609536 11.213250 2.085665 12 C 2.427737 3.594302 3.341581 9.958149 3.464169 13 C 3.271235 4.338218 2.938147 9.937355 4.232982 14 C 4.594964 5.837578 2.467947 10.021574 5.686643 15 C 5.701326 6.828674 3.158157 10.330159 6.702242 16 C 4.694712 6.388080 1.303779 8.880655 5.952214 17 C 5.970729 7.986579 2.304867 7.760595 7.291209 18 C 5.179657 7.298714 1.376074 6.856899 6.481168 19 C 8.123507 10.249081 6.472281 1.163106 8.961529 20 C 5.543238 7.773838 2.454793 5.390105 6.759370 21 C 6.428039 8.687602 3.724285 4.831489 7.607554 22 C 7.140847 9.393419 4.867667 3.508740 8.206835 23 C 7.075001 9.270495 5.075588 2.592414 8.036642 24 C 6.278096 8.416238 4.238681 3.510313 7.233347 25 C 5.461840 7.628927 2.857960 4.833287 6.554367 26 C 3.973113 4.237699 4.397293 11.261241 4.555867 27 C 4.306013 4.256415 5.162091 11.415152 4.607947 28 C 5.374658 4.788526 6.517175 12.725488 5.426371 29 C 6.075595 5.274458 7.189316 13.820905 6.123884 30 C 5.844852 5.255007 6.664906 13.702746 6.084049 31 C 4.863494 4.757721 5.332413 12.488346 5.351290 32 H 2.100195 2.150191 6.305858 9.492947 1.081520 33 H 3.231398 2.149502 6.096897 12.160658 3.145876 34 H 3.215200 4.952792 1.886207 8.089022 4.320764 35 H 5.083463 6.093345 3.317979 10.926395 6.121082 36 H 6.833193 8.878420 3.348576 7.721185 8.143078 37 H 6.789341 9.014162 4.065522 5.637404 8.000880 38 H 7.960785 10.200338 5.828469 3.488162 8.998028 39 H 6.553311 8.562996 4.881168 3.491553 7.378238 40 H 5.082726 7.125003 2.510176 5.649856 6.142167 41 H 4.087109 4.311840 4.908384 10.601521 4.392271 42 H 7.013988 5.981901 8.265833 14.819548 6.933722 43 H 6.649461 5.951429 7.426408 14.619589 6.870462 44 H 3.259910 3.972059 4.056101 10.893676 4.124780 45 H 2.518607 4.198823 2.740977 9.136078 3.755724 46 H 5.583555 6.837729 2.961512 9.584250 6.563024 47 H 6.612388 7.834056 3.474199 10.542272 7.678913 48 H 6.031906 6.810615 4.159312 11.274607 6.882048 11 12 13 14 15 11 C 0.000000 12 C 2.516912 0.000000 13 C 3.319503 1.554331 0.000000 14 C 4.742933 2.545996 1.563066 0.000000 15 C 5.808415 3.914120 2.553026 1.532970 0.000000 16 C 5.410384 2.952542 2.505983 1.501772 2.481234 17 C 7.157773 4.731235 4.782362 3.914767 4.693076 18 C 6.607509 4.329351 4.228260 3.662575 4.347081 19 C 10.255344 8.881941 8.854907 8.891193 9.230868 20 C 7.302628 5.296239 5.227622 4.916969 5.465817 21 C 8.277799 6.320298 6.464052 6.130407 6.765716 22 C 9.145671 7.396429 7.525154 7.324777 7.873888 23 C 9.144801 7.595423 7.558364 7.516197 7.905336 24 C 8.271003 6.769348 6.535606 6.570653 6.833223 25 C 7.307387 5.578867 5.286458 5.210645 5.525595 26 C 3.187491 2.502482 1.520229 2.534755 3.002504 27 C 3.545140 3.557048 2.528893 3.632023 3.689368 28 C 4.178259 4.690026 3.804090 4.784902 4.700326 29 C 4.499374 5.047045 4.346428 5.135893 5.141434 30 C 4.216906 4.365983 3.844300 4.425985 4.669971 31 C 3.567979 3.092197 2.557178 3.118703 3.627762 32 H 3.129981 4.451031 5.157878 6.590120 7.546881 33 H 1.080694 2.850100 3.517573 4.804604 5.818237 34 H 4.332349 2.655349 1.921438 2.481889 3.060533 35 H 4.873921 2.747857 2.170432 1.093238 2.158749 36 H 8.077261 5.684896 5.841261 4.953401 5.698797 37 H 8.520477 6.464993 6.754715 6.299433 7.054217 38 H 9.978324 8.251549 8.485361 8.259163 8.860079 39 H 8.524718 7.239015 6.883368 7.046532 7.167077 40 H 6.771585 5.112220 4.579739 4.582267 4.737709 41 H 3.838578 3.799114 2.721614 3.875429 3.839139 42 H 5.323758 6.092043 5.430717 6.189908 6.113292 43 H 4.887062 5.048844 4.694346 5.099585 5.383617 44 H 2.735363 1.090693 2.193074 2.816787 4.230332 45 H 3.311379 1.091217 2.181999 2.749839 4.184982 46 H 5.975611 4.208211 2.769949 2.165636 1.092299 47 H 6.773531 4.713259 3.507866 2.173174 1.093052 48 H 5.768979 4.234173 2.814752 2.171796 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432487 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717156 3.032714 2.500881 3.717198 1.402932 22 C 5.972014 4.410613 3.771937 2.451386 2.424003 23 C 6.314824 5.206279 4.264502 1.429308 2.797694 24 C 5.531576 4.942593 3.759861 2.451935 2.424362 25 C 4.147832 3.760208 2.481728 3.718162 1.402675 26 C 3.850569 6.217690 5.717800 10.209231 6.708568 27 C 4.869860 7.216871 6.520716 10.430590 7.315176 28 C 6.130314 8.517756 7.879998 11.763746 8.699992 29 C 6.577021 8.976494 8.526252 12.819075 9.499197 30 C 5.863990 8.199379 7.934064 12.647959 9.046597 31 C 4.512830 6.827458 6.574169 11.411025 7.713872 32 H 6.739379 7.894323 6.994687 8.745369 7.059670 33 H 5.679149 7.568708 7.151870 11.172806 7.997387 34 H 2.424751 4.144303 3.120730 7.025997 3.715783 35 H 2.120862 4.271106 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214942 6.611381 2.941645 37 H 4.824648 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078823 4.648896 2.671867 3.409189 39 H 6.174701 5.882285 4.631280 2.673335 3.409523 40 H 3.765054 4.026044 2.680509 4.594612 2.152365 41 H 4.890866 7.114611 6.242689 9.660341 6.848288 42 H 7.645021 10.048100 9.606402 13.834819 10.572080 43 H 6.508515 8.761316 8.637662 13.546558 9.826079 44 H 3.365425 5.085524 4.956767 9.801685 6.065377 45 H 2.553874 3.867068 3.481355 8.045473 4.411942 46 H 2.756373 4.800566 4.171952 8.521957 5.053761 47 H 2.703924 4.534189 4.422464 9.434038 5.598210 48 H 3.435145 5.727666 5.398548 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386669 0.000000 26 C 7.970784 9.003465 8.954988 7.855408 6.654589 27 C 8.633067 9.528062 9.278433 8.067623 6.997958 28 C 10.019389 10.912662 10.638108 9.406819 8.363932 29 C 10.783237 11.777610 11.630059 10.452844 9.326688 30 C 10.267806 11.365246 11.381505 10.296983 9.078119 31 C 8.911560 10.035392 10.113938 9.080410 7.826871 32 H 7.815042 8.242715 7.965948 7.218445 6.735268 33 H 9.003830 9.957534 10.011659 9.117117 8.071565 34 H 5.037912 5.927026 5.773604 4.665947 3.477670 35 H 6.797528 8.063913 8.384375 7.524869 6.151455 36 H 2.939959 4.261264 5.278519 5.289149 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085232 2.150759 40 H 3.399352 3.877150 3.396407 2.145498 1.084701 41 H 8.182391 8.961106 8.579674 7.317762 6.351725 42 H 11.861973 12.843985 12.667145 11.470250 10.367510 43 H 11.001601 12.151901 12.251217 11.212010 9.959656 44 H 7.011057 8.165885 8.486420 7.727033 6.498563 45 H 5.331014 6.429748 6.739307 6.040890 4.858995 46 H 6.418159 7.396990 7.259357 6.092508 4.865227 47 H 6.812549 7.961429 8.093343 7.110559 5.799016 48 H 7.820032 8.912545 8.891829 7.767235 6.490862 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387606 0.000000 29 C 2.826789 2.431322 1.387915 0.000000 30 C 2.444838 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727282 2.397461 1.386406 32 H 5.524995 5.434289 6.219927 7.009726 7.080812 33 H 3.016686 3.475663 3.844202 3.842960 3.421615 34 H 3.193088 3.611558 4.998407 5.878474 5.632738 35 H 2.760323 4.046646 5.007828 5.060245 4.100068 36 H 7.271954 8.292415 9.588928 10.018010 9.196482 37 H 8.273431 9.077535 10.450588 11.100076 10.459745 38 H 9.979017 10.546937 11.932382 12.768453 12.311783 39 H 8.082411 8.108521 9.392305 10.531093 10.517890 40 H 5.845041 6.076023 7.420159 8.429822 8.270180 41 H 2.146807 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733359 3.969321 4.898436 4.950035 4.022311 45 H 3.452970 4.466232 5.684615 6.107063 5.411053 46 H 3.330417 3.686635 4.789008 5.494764 5.261224 47 H 4.010466 4.750103 5.682129 6.005826 5.437567 48 H 2.665614 3.207458 3.968777 4.287160 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388402 0.000000 33 H 2.974858 4.161634 0.000000 34 H 4.429262 4.948033 4.905866 0.000000 35 H 2.820239 7.100354 4.729300 3.486571 0.000000 36 H 7.826253 8.696709 8.495368 5.183619 5.218131 37 H 9.080019 8.276664 9.182637 5.566855 6.814248 38 H 10.967354 8.990336 10.795853 6.949306 8.936975 39 H 9.379721 7.272083 9.393676 4.964584 8.061611 40 H 7.076906 6.391924 7.492116 2.708607 5.603830 41 H 3.371055 5.069955 4.050976 3.173853 4.530289 42 H 3.392062 7.770650 4.605286 6.933637 6.069751 43 H 2.137511 7.887310 3.957583 6.553600 4.570686 44 H 2.790846 5.162020 2.696422 3.638412 2.573022 45 H 4.093711 4.605186 3.798231 2.549039 3.051988 46 H 4.262052 7.297012 6.143975 2.625832 3.063587 47 H 4.436293 8.521717 6.748885 3.875791 2.519327 48 H 3.083326 7.767545 5.618474 3.725691 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325217 0.000000 38 H 4.727648 2.463700 0.000000 39 H 6.303088 4.962987 4.305985 0.000000 40 H 4.755946 4.301209 4.962264 2.478832 0.000000 41 H 8.189822 8.738278 10.001001 7.256716 5.387816 42 H 11.086179 12.184620 13.839229 11.506477 9.451129 43 H 9.709739 11.110095 13.067580 11.484911 9.192083 44 H 5.972016 7.013486 8.967387 8.253094 6.073577 45 H 4.766373 5.423549 7.242277 6.626363 4.570978 46 H 5.816788 6.864194 8.428460 6.312118 3.970622 47 H 5.434127 7.013618 8.902070 7.516019 5.117379 48 H 6.732832 8.113102 9.909844 8.021475 5.636984 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524404 0.000000 44 H 4.456956 5.946324 4.501824 0.000000 45 H 4.540995 7.162561 6.063689 1.773791 0.000000 46 H 3.524731 6.459283 6.096524 4.759940 4.396381 47 H 4.917941 6.929755 6.018900 4.919114 4.841876 48 H 3.562184 5.192652 4.591944 4.423296 4.742903 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330331 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753614015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209730150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000162 -0.000003115 -0.000002324 2 9 -0.000000614 -0.000001426 -0.000001205 3 9 0.000002228 0.000003165 0.000001575 4 8 0.000000758 0.000001141 -0.000000309 5 7 -0.000001894 0.000000910 0.000001064 6 7 -0.000002618 0.000001251 0.000001055 7 7 -0.000002891 0.000002386 0.000002446 8 7 0.000000580 -0.000000968 -0.000000518 9 7 -0.000000029 0.000001743 0.000001169 10 6 -0.000002737 0.000002723 0.000002638 11 6 -0.000002411 0.000001076 0.000001418 12 6 -0.000001938 -0.000000229 0.000000331 13 6 0.000000189 0.000000249 -0.000000292 14 6 0.000000492 -0.000001767 -0.000001110 15 6 0.000002819 -0.000000985 -0.000001282 16 6 0.000000175 -0.000001590 -0.000001404 17 6 -0.000000455 -0.000002856 -0.000001868 18 6 -0.000000007 -0.000001657 -0.000001187 19 6 -0.000000226 0.000001093 0.000000639 20 6 0.000000096 -0.000000977 -0.000000524 21 6 -0.000000841 -0.000001444 -0.000000718 22 6 -0.000000589 -0.000000847 -0.000000367 23 6 -0.000000112 0.000000521 0.000000235 24 6 0.000000861 0.000000830 0.000000800 25 6 0.000000637 0.000000312 0.000000075 26 6 0.000000689 0.000000068 0.000000427 27 6 0.000001152 0.000001586 0.000000885 28 6 0.000002033 0.000001831 0.000000935 29 6 0.000001188 0.000001237 0.000000595 30 6 0.000000516 0.000000081 -0.000000143 31 6 0.000000345 -0.000000288 -0.000000194 32 1 -0.000003164 0.000003209 0.000002901 33 1 -0.000002432 0.000000754 0.000001184 34 1 0.000000541 0.000000289 0.000000425 35 1 0.000000362 -0.000002066 -0.000001380 36 1 -0.000000815 -0.000003553 -0.000002273 37 1 -0.000001528 -0.000002310 -0.000001191 38 1 -0.000001469 -0.000001124 -0.000000432 39 1 0.000001286 0.000001876 0.000000911 40 1 0.000001316 0.000000653 0.000000064 41 1 0.000001723 0.000002042 0.000001051 42 1 0.000001604 0.000001592 0.000000653 43 1 0.000000357 -0.000000577 -0.000000497 44 1 -0.000001882 -0.000001002 -0.000000078 45 1 -0.000001669 -0.000000755 0.000000013 46 1 0.000002846 -0.000000375 -0.000000960 47 1 0.000002863 -0.000001941 -0.000002009 48 1 0.000002827 -0.000000767 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001104 RMS 0.000000155 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -8.73D-11 DEPred=-4.54D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.72D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00245 0.00314 0.00368 0.00462 0.00821 Eigenvalues --- 0.00953 0.01116 0.01390 0.01508 0.01648 Eigenvalues --- 0.01802 0.01888 0.02051 0.02063 0.02125 Eigenvalues --- 0.02133 0.02150 0.02169 0.02171 0.02175 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02218 Eigenvalues --- 0.02228 0.02242 0.02244 0.02273 0.02370 Eigenvalues --- 0.02455 0.02482 0.02556 0.03256 0.04450 Eigenvalues --- 0.04766 0.04835 0.05193 0.05464 0.05570 Eigenvalues --- 0.05631 0.05709 0.06076 0.06662 0.06845 Eigenvalues --- 0.07520 0.08407 0.08429 0.09475 0.12439 Eigenvalues --- 0.15081 0.15486 0.15741 0.15915 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16055 0.16155 0.16737 0.17637 Eigenvalues --- 0.19193 0.19393 0.20691 0.22003 0.22046 Eigenvalues --- 0.22589 0.22937 0.23324 0.23542 0.23902 Eigenvalues --- 0.24168 0.24651 0.24908 0.24969 0.24998 Eigenvalues --- 0.25059 0.25338 0.25790 0.25874 0.26322 Eigenvalues --- 0.27892 0.29051 0.30281 0.30363 0.30855 Eigenvalues --- 0.31974 0.33281 0.34385 0.34508 0.34524 Eigenvalues --- 0.34655 0.34706 0.34903 0.34999 0.35296 Eigenvalues --- 0.35359 0.35386 0.35425 0.35439 0.35459 Eigenvalues --- 0.35710 0.35894 0.35925 0.36447 0.36851 Eigenvalues --- 0.40065 0.40960 0.41732 0.42005 0.42305 Eigenvalues --- 0.42990 0.43800 0.45324 0.45458 0.46270 Eigenvalues --- 0.46725 0.46903 0.47060 0.47315 0.47371 Eigenvalues --- 0.47762 0.47861 0.49385 0.49804 0.52188 Eigenvalues --- 0.52461 0.54002 0.54281 0.56095 0.59307 Eigenvalues --- 0.63936 0.67376 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.28102970D-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= 2.44668451D-03 Quartic linear search produced a step of -0.06784. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 -0.00000 0.00000 0.00000 3.24174 R3 2.56328 0.00000 -0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 -0.00000 0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 -0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 0.00000 2.49645 R13 2.46378 0.00000 -0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 -0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 -0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 -0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 -0.00000 0.00000 2.95377 R22 2.87282 -0.00000 -0.00000 -0.00000 -0.00000 2.87282 R23 2.89689 -0.00000 -0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 -0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 -0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 -0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 -0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 -0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 -0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 -0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 -0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 -0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 -0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 -0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 0.00000 1.96198 A9 2.01158 -0.00000 -0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 0.00000 -0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 -0.00000 0.00000 0.00000 2.21169 A15 1.94249 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 -0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 -0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 -0.00000 0.00000 0.00000 1.93015 A23 1.87242 -0.00000 -0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 -0.00000 0.00000 0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 -0.00000 0.00000 0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 -0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 -0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 -0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 -0.00000 0.00000 -0.00000 1.89287 A39 1.98170 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.269359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979331 6.700012 2 9 0 -2.025399 10.793238 2.825092 3 9 0 2.451669 9.492851 0.044066 4 8 0 1.048677 8.394975 4.494277 5 7 0 1.086024 11.149277 5.102097 6 7 0 2.097041 10.862105 5.947818 7 7 0 2.723931 12.460358 4.473068 8 7 0 -0.528069 7.361687 6.474256 9 7 0 3.815125 4.275758 11.919163 10 6 0 3.051927 11.675308 5.531692 11 6 0 1.478426 12.094213 4.228384 12 6 0 -0.145748 10.401604 5.140514 13 6 0 -0.086174 9.166725 4.198457 14 6 0 -1.387629 8.317742 4.367628 15 6 0 -1.372944 7.095180 3.442898 16 6 0 -1.517968 7.870660 5.795369 17 6 0 -2.201399 7.295543 8.057924 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017750 4.747224 11.215793 20 6 0 0.113350 6.455742 8.663743 21 6 0 -0.088976 6.423694 10.051640 22 6 0 0.858289 5.861472 10.892576 23 6 0 2.036642 5.325517 10.352125 24 6 0 2.254659 5.360334 8.967734 25 6 0 1.298022 5.921791 8.135589 26 6 0 0.055863 9.646921 2.763071 27 6 0 1.196456 9.331178 2.025187 28 6 0 1.340234 9.811706 0.731406 29 6 0 0.380229 10.610019 0.125276 30 6 0 -0.763062 10.931693 0.851016 31 6 0 -0.904334 10.449556 2.143188 32 1 0 4.018660 11.706861 6.015547 33 1 0 0.832309 12.479279 3.452396 34 1 0 0.863563 7.954281 5.347328 35 1 0 -2.244386 8.950298 4.120631 36 1 0 -2.739352 7.102430 8.975450 37 1 0 -0.985521 6.858406 10.482487 38 1 0 0.698640 5.841841 11.965732 39 1 0 3.168206 4.945550 8.554074 40 1 0 1.458397 5.944557 7.063052 41 1 0 1.968574 8.716731 2.471414 42 1 0 0.527761 10.969059 -0.887539 43 1 0 -1.546208 11.552200 0.428217 44 1 0 -0.971801 11.058749 4.865907 45 1 0 -0.284882 10.075111 6.172404 46 1 0 -0.491638 6.482803 3.646392 47 1 0 -2.267368 6.486081 3.597066 48 1 0 -1.343702 7.408180 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625682 4.241202 4.793547 0.000000 5 N 5.409647 3.872011 5.494763 2.820818 0.000000 6 N 5.900391 5.172106 6.070824 3.049358 1.349025 7 N 7.599722 5.296343 5.338192 4.397074 2.190286 8 N 2.553981 5.228187 7.400544 2.733886 4.339810 9 N 9.345938 12.621070 13.042048 8.930293 10.058113 10 C 7.183444 5.820908 5.936116 3.981183 2.079912 11 C 6.562097 3.992312 5.022231 3.733596 1.345459 12 C 4.052532 3.007930 5.791907 2.422980 1.441441 13 C 4.016765 2.879630 4.879136 1.403921 2.474091 14 C 2.853278 2.985675 5.900362 2.440818 3.830926 15 C 3.744947 3.805656 5.650535 2.942638 5.023462 16 C 1.736255 4.197797 7.174051 2.924964 4.243904 17 C 1.715453 6.296617 9.523714 4.946850 5.864752 18 C 2.542175 6.307133 8.760773 4.033853 5.280171 19 C 8.185550 11.506151 12.151087 7.896969 9.060636 20 C 3.980606 7.581423 9.433483 4.692538 5.971657 21 C 4.701472 8.664043 10.771543 6.005372 6.943322 22 C 6.076017 9.885458 11.550582 6.884267 7.844896 23 C 6.760732 10.151472 11.126320 6.686706 7.898268 24 C 6.290506 9.250265 9.836074 5.538525 7.058379 25 C 4.973172 7.935837 8.919424 4.408852 6.047613 26 C 5.252984 2.376876 3.627205 2.355870 2.964683 27 C 6.423211 3.627371 2.350859 2.644753 3.575619 28 C 7.601595 4.083432 1.345136 4.031294 4.577845 29 C 7.845137 3.620721 2.354894 4.943825 5.055462 30 C 6.921916 2.347262 3.613300 4.794860 4.640921 31 C 5.589406 1.356428 4.072390 3.682821 3.634045 32 H 7.972926 6.895242 6.558650 4.701452 3.121802 33 H 6.741810 3.376794 4.812255 4.220647 2.134195 34 H 4.089758 4.771525 5.745769 0.977842 3.212105 35 H 2.856714 2.263362 6.242250 3.360396 4.109795 36 H 2.452021 7.208238 10.603322 6.008390 6.783312 37 H 4.427794 8.671791 11.301116 6.508277 7.186895 38 H 6.778390 10.746536 12.590835 7.903396 8.684954 39 H 7.116040 9.694856 9.675309 5.733489 7.398503 40 H 4.910519 7.321670 7.927367 3.573657 5.574326 41 H 6.562862 4.515395 2.593793 2.245375 3.690077 42 H 8.884022 4.509231 2.597788 5.988423 6.018296 43 H 7.362236 2.559425 4.513481 5.764923 5.379233 44 H 4.116294 2.312032 6.117380 3.363946 2.073312 45 H 3.467057 3.840522 6.736785 2.723481 2.044204 46 H 4.223234 4.648313 5.540776 2.597669 5.136543 47 H 3.519784 4.382476 6.628256 3.930015 5.937655 48 H 4.645529 3.479581 4.927688 3.331691 5.217522 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406957 6.369985 0.000000 9 N 9.054764 11.118575 7.617960 0.000000 10 C 1.321463 1.358149 5.684376 9.804877 0.000000 11 C 2.203912 1.321066 5.609525 11.213229 2.085665 12 C 2.427737 3.594303 3.341576 9.958142 3.464169 13 C 3.271240 4.338217 2.938145 9.937354 4.232988 14 C 4.594966 5.837578 2.467948 10.021575 5.686647 15 C 5.701329 6.828673 3.158160 10.330164 6.702247 16 C 4.694708 6.388076 1.303779 8.880656 5.952211 17 C 5.970721 7.986575 2.304866 7.760595 7.291202 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123487 10.249054 6.472282 1.163106 8.961502 20 C 5.543223 7.773822 2.454793 5.390105 6.759353 21 C 6.428026 8.687590 3.724286 4.831488 7.607539 22 C 7.140832 9.393402 4.867668 3.508739 8.206815 23 C 7.074983 9.270471 5.075588 2.592414 8.036618 24 C 6.278075 8.416210 4.238682 3.510313 7.233320 25 C 5.461820 7.628902 2.857961 4.833287 6.554344 26 C 3.973122 4.237701 4.397290 11.261237 4.555877 27 C 4.306022 4.256415 5.162083 11.415142 4.607960 28 C 5.374668 4.788530 6.517168 12.725475 5.426385 29 C 6.075606 5.274466 7.189313 13.820896 6.123899 30 C 5.844863 5.255017 6.664907 13.702742 6.084063 31 C 4.863503 4.757729 5.332416 12.488345 5.351302 32 H 2.100195 2.150191 6.305847 9.492914 1.081520 33 H 3.231397 2.149503 6.096885 12.160637 3.145877 34 H 3.215198 4.952780 1.886207 8.089022 4.320760 35 H 5.083465 6.093350 3.317978 10.926395 6.121087 36 H 6.833185 8.878418 3.348575 7.721185 8.143070 37 H 6.789332 9.014157 4.065522 5.637403 8.000869 38 H 7.960771 10.200323 5.828470 3.488161 8.998010 39 H 6.553289 8.562963 4.881169 3.491554 7.378208 40 H 5.082706 7.124974 2.510177 5.649856 6.142142 41 H 4.087116 4.311836 4.908372 10.601507 4.392281 42 H 7.013999 5.981910 8.265830 14.819537 6.933738 43 H 6.649473 5.951442 7.426412 14.619588 6.870477 44 H 3.259907 3.972061 4.056100 10.893670 4.124778 45 H 2.518602 4.198822 2.740972 9.136071 3.755720 46 H 5.583557 6.837722 2.961517 9.584258 6.563026 47 H 6.612389 7.834056 3.474200 10.542274 7.678916 48 H 6.031915 6.810618 4.159314 11.274614 6.882059 11 12 13 14 15 11 C 0.000000 12 C 2.516912 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808410 3.914122 2.553026 1.532970 0.000000 16 C 5.410381 2.952541 2.505982 1.501771 2.481235 17 C 7.157774 4.731236 4.782361 3.914767 4.693074 18 C 6.607502 4.329349 4.228259 3.662575 4.347082 19 C 10.255323 8.881934 8.854905 8.891194 9.230872 20 C 7.302616 5.296235 5.227621 4.916970 5.465819 21 C 8.277792 6.320297 6.464053 6.130409 6.765718 22 C 9.145660 7.396426 7.525154 7.324778 7.873891 23 C 9.144783 7.595418 7.558363 7.516199 7.905340 24 C 8.270980 6.769341 6.535604 6.570654 6.833228 25 C 7.307366 5.578860 5.286455 5.210647 5.525600 26 C 3.187485 2.502484 1.520228 2.534756 3.002505 27 C 3.545129 3.557047 2.528890 3.632021 3.689364 28 C 4.178252 4.690027 3.804088 4.784901 4.700323 29 C 4.499373 5.047048 4.346427 5.135894 5.141432 30 C 4.216910 4.365989 3.844301 4.425989 4.669972 31 C 3.567980 3.092202 2.557180 3.118707 3.627765 32 H 3.129982 4.451031 5.157885 6.590124 7.546889 33 H 1.080694 2.850100 3.517561 4.804598 5.818226 34 H 4.332335 2.655347 1.921438 2.481890 3.060535 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520477 6.464994 6.754717 6.299433 7.054218 38 H 9.978316 8.251548 8.485361 8.259164 8.860081 39 H 8.524690 7.239006 6.883365 7.046534 7.167083 40 H 6.771559 5.112211 4.579735 4.582268 4.737715 41 H 3.838564 3.799111 2.721610 3.875424 3.839134 42 H 5.323758 6.092047 5.430716 6.189909 6.113289 43 H 4.887070 5.048852 4.694348 5.099591 5.383619 44 H 2.735367 1.090693 2.193075 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975599 4.208211 2.769948 2.165636 1.092299 47 H 6.773527 4.713260 3.507866 2.173174 1.093052 48 H 5.768975 4.234176 2.814754 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032714 2.500882 3.717197 1.402933 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760209 2.481729 3.718162 1.402675 26 C 3.850569 6.217690 5.717799 10.209227 6.708566 27 C 4.869855 7.216865 6.520709 10.430580 7.315168 28 C 6.130311 8.517752 7.879991 11.763733 8.699984 29 C 6.577021 8.976495 8.526249 12.819066 9.499193 30 C 5.863995 8.199385 7.934066 12.647956 9.046598 31 C 4.512835 6.827465 6.574173 11.411026 7.713875 32 H 6.739375 7.894312 6.994672 8.745338 7.059649 33 H 5.679145 7.568711 7.151864 11.172786 7.997377 34 H 2.424752 4.144304 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941645 37 H 4.824648 2.747355 2.727751 4.584867 2.162750 38 H 6.863150 5.078823 4.648896 2.671866 3.409189 39 H 6.174702 5.882286 4.631281 2.673335 3.409523 40 H 3.765055 4.026045 2.680509 4.594611 2.152365 41 H 4.890857 7.114600 6.242677 9.660327 6.848274 42 H 7.645021 10.048101 9.606399 13.834809 10.572075 43 H 6.508523 8.761326 8.637669 13.546558 9.826083 44 H 3.365429 5.085528 4.956768 9.801679 6.065376 45 H 2.553872 3.867069 3.481352 8.045467 4.411938 46 H 2.756375 4.800567 4.171955 8.521965 5.053767 47 H 2.703922 4.534184 4.422462 9.434040 5.598210 48 H 3.435145 5.727664 5.398550 10.192761 6.505014 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970784 9.003464 8.954985 7.855404 6.654585 27 C 8.633061 9.528054 9.278423 8.067612 6.997946 28 C 10.019382 10.912654 10.638097 9.406805 8.363920 29 C 10.783235 11.777606 11.630052 10.452834 9.326679 30 C 10.267810 11.365248 11.381503 10.296980 9.078116 31 C 8.911564 10.035395 10.113939 9.080410 7.826871 32 H 7.815022 8.242690 7.965919 7.218415 6.735242 33 H 9.003826 9.957526 10.011642 9.117094 8.071545 34 H 5.037914 5.927028 5.773605 4.665946 3.477668 35 H 6.797528 8.063913 8.384376 7.524869 6.151456 36 H 2.939959 4.261265 5.278520 5.289150 4.289483 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399352 3.877150 3.396407 2.145498 1.084701 41 H 8.182380 8.961094 8.579660 7.317746 6.351709 42 H 11.861970 12.843980 12.667136 11.470239 10.367501 43 H 11.001608 12.151906 12.251218 11.212009 9.959656 44 H 7.011058 8.165884 8.486416 7.727028 6.498558 45 H 5.331013 6.429745 6.739301 6.040883 4.858987 46 H 6.418164 7.396996 7.259364 6.092517 4.865235 47 H 6.812547 7.961428 8.093344 7.110563 5.799019 48 H 7.820035 8.912548 8.891835 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219946 7.009746 7.080829 33 H 3.016668 3.475639 3.844181 3.842946 3.421609 34 H 3.193085 3.611548 4.998397 5.878467 5.632735 35 H 2.760326 4.046647 5.007832 5.060251 4.100076 36 H 7.271954 8.292410 9.588924 10.018011 9.196488 37 H 8.273432 9.077530 10.450584 11.100077 10.459751 38 H 9.979016 10.546930 11.932375 12.768450 12.311786 39 H 8.082406 8.108508 9.392289 10.531081 10.517884 40 H 5.845035 6.076010 7.420145 8.429811 8.270175 41 H 2.146807 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898441 4.950043 4.022321 45 H 3.452970 4.466230 5.684615 6.107066 5.411059 46 H 3.330414 3.686625 4.788997 5.494754 5.261218 47 H 4.010468 4.750101 5.682128 6.005827 5.437572 48 H 2.665617 3.207460 3.968778 4.287159 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429262 4.948031 4.905848 0.000000 35 H 2.820247 7.100359 4.729302 3.486572 0.000000 36 H 7.826260 8.696697 8.495374 5.183620 5.218129 37 H 9.080025 8.276648 9.182641 5.566859 6.814248 38 H 10.967358 8.990312 10.795848 6.949308 8.936975 39 H 9.379719 7.272051 9.393647 4.964581 8.061611 40 H 7.076904 6.391899 7.492090 2.708603 5.603831 41 H 3.371056 5.069972 4.050949 3.173839 4.530287 42 H 3.392062 7.770671 4.605274 6.933629 6.069758 43 H 2.137511 7.887328 3.957585 6.553600 4.570697 44 H 2.790855 5.162017 2.696430 3.638412 2.573028 45 H 4.093716 4.605180 3.798234 2.549038 3.051989 46 H 4.262050 7.297018 6.143956 2.625833 3.063587 47 H 4.436299 8.521722 6.748877 3.875790 2.519328 48 H 3.083327 7.767560 5.618463 3.725695 2.482709 36 37 38 39 40 36 H 0.000000 37 H 2.325217 0.000000 38 H 4.727649 2.463700 0.000000 39 H 6.303089 4.962987 4.305984 0.000000 40 H 4.755947 4.301209 4.962263 2.478832 0.000000 41 H 8.189811 8.738269 10.000990 7.256698 5.387798 42 H 11.086181 12.184621 13.839225 11.506462 9.451117 43 H 9.709750 11.110105 13.067586 11.484907 9.192081 44 H 5.972021 7.013490 8.967386 8.253086 6.073571 45 H 4.766374 5.423551 7.242275 6.626354 4.570969 46 H 5.816788 6.864197 8.428465 6.312127 3.970631 47 H 5.434121 7.013614 8.902068 7.516024 5.117385 48 H 6.732828 8.113102 9.909847 8.021483 5.636992 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946333 4.501837 0.000000 45 H 4.540990 7.162565 6.063697 1.773791 0.000000 46 H 3.524719 6.459272 6.096520 4.759943 4.396381 47 H 4.917935 6.929756 6.018907 4.919120 4.841875 48 H 3.562186 5.192650 4.591943 4.423301 4.742904 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755648603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211764800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1323 702. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000194 -0.000003273 -0.000002209 2 9 -0.000000183 -0.000001617 -0.000000815 3 9 0.000002420 0.000003133 0.000001446 4 8 0.000000687 0.000000757 0.000000692 5 7 -0.000001793 0.000000743 0.000000859 6 7 -0.000002574 0.000001817 0.000001886 7 7 -0.000002908 0.000002551 0.000002520 8 7 0.000000298 -0.000000990 -0.000000736 9 7 -0.000000104 0.000001736 0.000001090 10 6 -0.000002792 0.000002041 0.000002031 11 6 -0.000002524 0.000001420 0.000001609 12 6 -0.000001776 -0.000000709 -0.000000003 13 6 0.000000193 0.000000243 -0.000000416 14 6 0.000000737 -0.000001495 -0.000001043 15 6 0.000002677 -0.000000868 -0.000001232 16 6 0.000000522 -0.000001773 -0.000001237 17 6 -0.000000495 -0.000002834 -0.000001757 18 6 0.000000128 -0.000001630 -0.000001231 19 6 0.000000165 0.000000964 0.000000988 20 6 0.000000007 -0.000000958 -0.000000555 21 6 -0.000000902 -0.000001313 -0.000000901 22 6 -0.000000792 -0.000000804 -0.000000266 23 6 -0.000000219 0.000000527 0.000000208 24 6 0.000000796 0.000000942 0.000000443 25 6 0.000000522 0.000000293 0.000000001 26 6 0.000000308 0.000000286 0.000000055 27 6 0.000001493 0.000001648 0.000000549 28 6 0.000001661 0.000001879 0.000001057 29 6 0.000001352 0.000001289 0.000000409 30 6 0.000000667 0.000000075 -0.000000156 31 6 0.000000001 -0.000000458 -0.000000079 32 1 -0.000003200 0.000003223 0.000002905 33 1 -0.000002376 0.000000863 0.000001147 34 1 0.000000607 0.000000327 0.000000338 35 1 0.000000371 -0.000001972 -0.000001515 36 1 -0.000000846 -0.000003568 -0.000002129 37 1 -0.000001533 -0.000002333 -0.000001173 38 1 -0.000001482 -0.000001148 -0.000000369 39 1 0.000001352 0.000001860 0.000000915 40 1 0.000001344 0.000000684 0.000000105 41 1 0.000001586 0.000002171 0.000000946 42 1 0.000001589 0.000001606 0.000000656 43 1 0.000000308 -0.000000564 -0.000000478 44 1 -0.000002033 -0.000000988 -0.000000301 45 1 -0.000001678 -0.000000664 -0.000000011 46 1 0.000002862 -0.000000362 -0.000000949 47 1 0.000002890 -0.000001953 -0.000002050 48 1 0.000002865 -0.000000800 -0.000001242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000093 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 DE= 1.32D-11 DEPred=-1.27D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00304 0.00334 0.00448 0.00821 Eigenvalues --- 0.00929 0.01109 0.01365 0.01492 0.01652 Eigenvalues --- 0.01802 0.01888 0.02053 0.02064 0.02125 Eigenvalues --- 0.02133 0.02153 0.02170 0.02171 0.02179 Eigenvalues --- 0.02192 0.02202 0.02204 0.02217 0.02218 Eigenvalues --- 0.02228 0.02242 0.02244 0.02272 0.02377 Eigenvalues --- 0.02458 0.02479 0.02554 0.03253 0.04463 Eigenvalues --- 0.04795 0.04822 0.05191 0.05470 0.05563 Eigenvalues --- 0.05643 0.05874 0.06168 0.06655 0.06867 Eigenvalues --- 0.07572 0.08406 0.08473 0.09494 0.12499 Eigenvalues --- 0.15123 0.15497 0.15749 0.15911 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16023 0.16063 0.16146 0.16770 0.17660 Eigenvalues --- 0.19208 0.19369 0.20631 0.22045 0.22119 Eigenvalues --- 0.22630 0.22943 0.23313 0.23542 0.23892 Eigenvalues --- 0.24179 0.24655 0.24903 0.24975 0.25006 Eigenvalues --- 0.25060 0.25369 0.25833 0.25887 0.26301 Eigenvalues --- 0.27729 0.29153 0.30211 0.30381 0.30710 Eigenvalues --- 0.31687 0.33284 0.34416 0.34505 0.34533 Eigenvalues --- 0.34645 0.34736 0.34940 0.34999 0.35300 Eigenvalues --- 0.35360 0.35387 0.35424 0.35433 0.35448 Eigenvalues --- 0.35701 0.35902 0.35920 0.36454 0.36858 Eigenvalues --- 0.40575 0.40974 0.41784 0.41987 0.42301 Eigenvalues --- 0.42997 0.43709 0.45335 0.45483 0.46287 Eigenvalues --- 0.46692 0.46910 0.47115 0.47292 0.47368 Eigenvalues --- 0.47774 0.47868 0.49342 0.49983 0.52149 Eigenvalues --- 0.52492 0.54091 0.54313 0.56050 0.59293 Eigenvalues --- 0.63982 0.67446 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.15920826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58671915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 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0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.174057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700011 2 9 0 -2.025396 10.793236 2.825100 3 9 0 2.451665 9.492855 0.044060 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086024 11.149277 5.102096 6 7 0 2.097042 10.862107 5.947818 7 7 0 2.723930 12.460362 4.473070 8 7 0 -0.528069 7.361684 6.474255 9 7 0 3.815123 4.275758 11.919166 10 6 0 3.051927 11.675308 5.531690 11 6 0 1.478425 12.094217 4.228385 12 6 0 -0.145747 10.401603 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317740 4.367626 15 6 0 -1.372940 7.095178 3.442897 16 6 0 -1.517967 7.870659 5.795368 17 6 0 -2.201398 7.295548 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017748 4.747224 11.215796 20 6 0 0.113349 6.455741 8.663743 21 6 0 -0.088977 6.423695 10.051640 22 6 0 0.858288 5.861472 10.892577 23 6 0 2.036640 5.325516 10.352126 24 6 0 2.254657 5.360331 8.967735 25 6 0 1.298021 5.921789 8.135590 26 6 0 0.055864 9.646918 2.763071 27 6 0 1.196456 9.331178 2.025184 28 6 0 1.340232 9.811707 0.731403 29 6 0 0.380225 10.610022 0.125276 30 6 0 -0.763065 10.931694 0.851020 31 6 0 -0.904335 10.449553 2.143191 32 1 0 4.018661 11.706861 6.015545 33 1 0 0.832307 12.479284 3.452399 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950296 4.120628 36 1 0 -2.739351 7.102439 8.975451 37 1 0 -0.985522 6.858408 10.482487 38 1 0 0.698638 5.841842 11.965733 39 1 0 3.168204 4.945547 8.554076 40 1 0 1.458396 5.944554 7.063053 41 1 0 1.968575 8.716730 2.471408 42 1 0 0.527754 10.969064 -0.887538 43 1 0 -1.546212 11.552202 0.428223 44 1 0 -0.971801 11.058746 4.865904 45 1 0 -0.284880 10.075111 6.172402 46 1 0 -0.491637 6.482798 3.646397 47 1 0 -2.267367 6.486083 3.597059 48 1 0 -1.343690 7.408178 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241199 4.793554 0.000000 5 N 5.409644 3.872004 5.494765 2.820821 0.000000 6 N 5.900388 5.172099 6.070829 3.049359 1.349025 7 N 7.599719 5.296340 5.338197 4.397079 2.190286 8 N 2.553981 5.228181 7.400548 2.733885 4.339813 9 N 9.345939 12.621063 13.042057 8.930291 10.058116 10 C 7.183441 5.820902 5.936118 3.981184 2.079912 11 C 6.562094 3.992308 5.022236 3.733602 1.345459 12 C 4.052529 3.007921 5.791907 2.422981 1.441441 13 C 4.016763 2.879626 4.879138 1.403922 2.474092 14 C 2.853278 2.985670 5.900363 2.440818 3.830926 15 C 3.744949 3.805655 5.650535 2.942637 5.023462 16 C 1.736254 4.197790 7.174053 2.924963 4.243905 17 C 1.715453 6.296606 9.523716 4.946848 5.864750 18 C 2.542175 6.307125 8.760777 4.033851 5.280172 19 C 8.185551 11.506145 12.151096 7.896968 9.060639 20 C 3.980606 7.581415 9.433489 4.692536 5.971658 21 C 4.701471 8.664035 10.771548 6.005369 6.943323 22 C 6.076017 9.885450 11.550589 6.884264 7.844897 23 C 6.760732 10.151465 11.126329 6.686704 7.898271 24 C 6.290506 9.250259 9.836084 5.538524 7.058382 25 C 4.973172 7.935831 8.919432 4.408850 6.047616 26 C 5.252981 2.376875 3.627205 2.355872 2.964684 27 C 6.423211 3.627370 2.350859 2.644759 3.575622 28 C 7.601593 4.083432 1.345136 4.031299 4.577846 29 C 7.845133 3.620721 2.354894 4.943830 5.055461 30 C 6.921909 2.347262 3.613300 4.794863 4.640919 31 C 5.589399 1.356428 4.072390 3.682822 3.634042 32 H 7.972923 6.895236 6.558653 4.701452 3.121802 33 H 6.741807 3.376793 4.812261 4.220655 2.134195 34 H 4.089756 4.771522 5.745776 0.977842 3.212111 35 H 2.856714 2.263356 6.242247 3.360396 4.109795 36 H 2.452021 7.208227 10.603324 6.008388 6.783308 37 H 4.427794 8.671782 11.301120 6.508275 7.186895 38 H 6.778390 10.746527 12.590841 7.903394 8.684955 39 H 7.116040 9.694850 9.675320 5.733487 7.398507 40 H 4.910519 7.321665 7.927375 3.573656 5.574330 41 H 6.562865 4.515394 2.593793 2.245382 3.690082 42 H 8.884018 4.509232 2.597789 5.988427 6.018294 43 H 7.362228 2.559426 4.513481 5.764925 5.379229 44 H 4.116290 2.312021 6.117378 3.363946 2.073313 45 H 3.467054 3.840512 6.736786 2.723481 2.044203 46 H 4.223233 4.648315 5.540785 2.597671 5.136546 47 H 3.519791 4.382470 6.628254 3.930016 5.937655 48 H 4.645533 3.479584 4.927681 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118579 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609529 11.213232 2.085665 12 C 2.427737 3.594303 3.341578 9.958144 3.464169 13 C 3.271241 4.338219 2.938145 9.937354 4.232987 14 C 4.594967 5.837580 2.467948 10.021575 5.686647 15 C 5.701329 6.828675 3.158159 10.330163 6.702246 16 C 4.694708 6.388078 1.303779 8.880657 5.952211 17 C 5.970718 7.986573 2.304866 7.760596 7.291199 18 C 5.179646 7.298705 1.376074 6.856900 6.481157 19 C 8.123490 10.249058 6.472282 1.163106 8.961506 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428027 8.687591 3.724286 4.831489 7.607540 22 C 7.140834 9.393404 4.867668 3.508739 8.206817 23 C 7.074986 9.270475 5.075588 2.592414 8.036621 24 C 6.278079 8.416215 4.238682 3.510313 7.233324 25 C 5.461825 7.628906 2.857961 4.833288 6.554347 26 C 3.973123 4.237705 4.397290 11.261238 4.555877 27 C 4.306025 4.256421 5.162086 11.415147 4.607961 28 C 5.374671 4.788535 6.517171 12.725481 5.426387 29 C 6.075606 5.274469 7.189313 13.820899 6.123899 30 C 5.844861 5.255018 6.664905 13.702743 6.084062 31 C 4.863501 4.757730 5.332413 12.488344 5.351300 32 H 2.100195 2.150191 6.305849 9.492917 1.081520 33 H 3.231397 2.149503 6.096889 12.160640 3.145877 34 H 3.215203 4.952787 1.886205 8.089021 4.320764 35 H 5.083465 6.093351 3.317979 10.926396 6.121086 36 H 6.833181 8.878413 3.348575 7.721186 8.143066 37 H 6.789332 9.014157 4.065523 5.637404 8.000869 38 H 7.960773 10.200325 5.828470 3.488161 8.998011 39 H 6.553293 8.562969 4.881169 3.491554 7.378213 40 H 5.082710 7.124980 2.510176 5.649857 6.142146 41 H 4.087122 4.311843 4.908377 10.601514 4.392285 42 H 7.014000 5.981913 8.265830 14.819542 6.933738 43 H 6.649470 5.951441 7.426409 14.619587 6.870474 44 H 3.259907 3.972061 4.056101 10.893672 4.124780 45 H 2.518602 4.198821 2.740975 9.136073 3.755720 46 H 5.583560 6.837729 2.961512 9.584254 6.563029 47 H 6.612391 7.834057 3.474204 10.542281 7.678916 48 H 6.031910 6.810615 4.159312 11.274610 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554332 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553025 1.532970 0.000000 16 C 5.410383 2.952542 2.505982 1.501771 2.481235 17 C 7.157771 4.731234 4.782360 3.914766 4.693076 18 C 6.607503 4.329349 4.228259 3.662575 4.347082 19 C 10.255327 8.881936 8.854905 8.891194 9.230872 20 C 7.302618 5.296236 5.227621 4.916969 5.465819 21 C 8.277793 6.320297 6.464052 6.130408 6.765718 22 C 9.145662 7.396427 7.525154 7.324778 7.873890 23 C 9.144786 7.595419 7.558363 7.516199 7.905339 24 C 8.270985 6.769342 6.535604 6.570654 6.833227 25 C 7.307370 5.578861 5.286455 5.210646 5.525599 26 C 3.187491 2.502483 1.520228 2.534754 3.002503 27 C 3.545136 3.557048 2.528892 3.632021 3.689363 28 C 4.178257 4.690027 3.804089 4.784900 4.700322 29 C 4.499375 5.047045 4.346427 5.135892 5.141431 30 C 4.216911 4.365984 3.844299 4.425986 4.669970 31 C 3.567982 3.092198 2.557178 3.118704 3.627762 32 H 3.129982 4.451031 5.157884 6.590123 7.546887 33 H 1.080694 2.850100 3.517565 4.804602 5.818230 34 H 4.332343 2.655350 1.921439 2.481890 3.060532 35 H 4.873926 2.747859 2.170432 1.093238 2.158749 36 H 8.077259 5.684895 5.841259 4.953399 5.698797 37 H 8.520476 6.464994 6.754716 6.299433 7.054218 38 H 9.978317 8.251549 8.485361 8.259164 8.860081 39 H 8.524696 7.239008 6.883365 7.046533 7.167081 40 H 6.771565 5.112213 4.579735 4.582268 4.737713 41 H 3.838572 3.799114 2.721612 3.875426 3.839133 42 H 5.323760 6.092044 5.430716 6.189908 6.113288 43 H 4.887068 5.048846 4.694346 5.099588 5.383618 44 H 2.735367 1.090693 2.193075 2.816791 4.230335 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975607 4.208212 2.769950 2.165636 1.092299 47 H 6.773529 4.713259 3.507865 2.173174 1.093052 48 H 5.768974 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032714 2.500882 3.717197 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942595 3.759861 2.451935 2.424362 25 C 4.147833 3.760209 2.481729 3.718163 1.402675 26 C 3.850567 6.217688 5.717798 10.209228 6.708566 27 C 4.869856 7.216866 6.520711 10.430585 7.315171 28 C 6.130311 8.517752 7.879993 11.763739 8.699987 29 C 6.577019 8.976492 8.526249 12.819070 9.499194 30 C 5.863991 8.199379 7.934063 12.647957 9.046596 31 C 4.512831 6.827459 6.574169 11.411024 7.713872 32 H 6.739375 7.894310 6.994673 8.745341 7.059651 33 H 5.679147 7.568708 7.151865 11.172790 7.997379 34 H 2.424751 4.144302 3.120728 7.025995 3.715782 35 H 2.120862 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941645 37 H 4.824648 2.747354 2.727751 4.584868 2.162750 38 H 6.863151 5.078823 4.648896 2.671866 3.409189 39 H 6.174702 5.882286 4.631281 2.673335 3.409523 40 H 3.765055 4.026045 2.680509 4.594612 2.152364 41 H 4.890861 7.114604 6.242682 9.660335 6.848281 42 H 7.645020 10.048098 9.606399 13.834814 10.572076 43 H 6.508518 8.761319 8.637664 13.546556 9.826080 44 H 3.365428 5.085525 4.956767 9.801681 6.065376 45 H 2.553873 3.867066 3.481353 8.045468 4.411939 46 H 2.756372 4.800564 4.171951 8.521960 5.053762 47 H 2.703926 4.534192 4.422468 9.434046 5.598216 48 H 3.435145 5.727666 5.398549 10.192757 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970784 9.003464 8.954985 7.855405 6.654586 27 C 8.633064 9.528058 9.278427 8.067616 6.997951 28 C 10.019385 10.912657 10.638102 9.406811 8.363925 29 C 10.783236 11.777607 11.630055 10.452838 9.326682 30 C 10.267807 11.365245 11.381502 10.296980 9.078116 31 C 8.911561 10.035392 10.113937 9.080409 7.826869 32 H 7.815024 8.242692 7.965922 7.218419 6.735246 33 H 9.003827 9.957527 10.011645 9.117099 8.071549 34 H 5.037912 5.927026 5.773603 4.665945 3.477666 35 H 6.797529 8.063914 8.384376 7.524870 6.151456 36 H 2.939959 4.261265 5.278520 5.289150 4.289484 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182386 8.961101 8.579667 7.317754 6.351716 42 H 11.861971 12.843982 12.667140 11.470244 10.367504 43 H 11.001603 12.151902 12.251216 11.212008 9.959655 44 H 7.011058 8.165885 8.486417 7.727029 6.498559 45 H 5.331013 6.429746 6.739303 6.040885 4.858989 46 H 6.418159 7.396991 7.259359 6.092512 4.865230 47 H 6.812554 7.961435 8.093350 7.110568 5.799024 48 H 7.820033 8.912546 8.891831 7.767238 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434307 6.219948 7.009746 7.080827 33 H 3.016676 3.475647 3.844187 3.842950 3.421611 34 H 3.193087 3.611554 4.998403 5.878471 5.632737 35 H 2.760323 4.046645 5.007828 5.060246 4.100070 36 H 7.271951 8.292411 9.588924 10.018008 9.196482 37 H 8.273431 9.077533 10.450586 11.100076 10.459747 38 H 9.979016 10.546934 11.932378 12.768451 12.311784 39 H 8.082407 8.108513 9.392296 10.531086 10.517885 40 H 5.845036 6.076015 7.420150 8.429815 8.270176 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898438 4.950038 4.022314 45 H 3.452970 4.466231 5.684615 6.107064 5.411054 46 H 3.330418 3.686633 4.789005 5.494762 5.261224 47 H 4.010464 4.750098 5.682124 6.005821 5.437565 48 H 2.665610 3.207452 3.968771 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974854 4.161635 0.000000 34 H 4.429263 4.948035 4.905856 0.000000 35 H 2.820242 7.100359 4.729304 3.486572 0.000000 36 H 7.826254 8.696694 8.495370 5.183618 5.218130 37 H 9.080021 8.276649 9.182640 5.566857 6.814248 38 H 10.967355 8.990314 10.795849 6.949307 8.936976 39 H 9.379718 7.272055 9.393653 4.964580 8.061612 40 H 7.076903 6.391902 7.492096 2.708601 5.603831 41 H 3.371056 5.069975 4.050958 3.173847 4.530287 42 H 3.392062 7.770672 4.605277 6.933634 6.069753 43 H 2.137511 7.887325 3.957584 6.553601 4.570691 44 H 2.790849 5.162019 2.696429 3.638415 2.573027 45 H 4.093712 4.605180 3.798233 2.549041 3.051990 46 H 4.262053 7.297020 6.143965 2.625831 3.063587 47 H 4.436292 8.521722 6.748879 3.875791 2.519325 48 H 3.083325 7.767552 5.618464 3.725688 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325215 0.000000 38 H 4.727648 2.463700 0.000000 39 H 6.303090 4.962987 4.305984 0.000000 40 H 4.755948 4.301208 4.962263 2.478832 0.000000 41 H 8.189816 8.738274 10.000996 7.256706 5.387805 42 H 11.086177 12.184620 13.839227 11.506469 9.451121 43 H 9.709741 11.110099 13.067582 11.484907 9.192081 44 H 5.972017 7.013490 8.967387 8.253088 6.073572 45 H 4.766371 5.423551 7.242276 6.626356 4.570971 46 H 5.816785 6.864192 8.428460 6.312123 3.970626 47 H 5.434129 7.013620 8.902075 7.516029 5.117389 48 H 6.732832 8.113102 9.909845 8.021478 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946327 4.501828 0.000000 45 H 4.540994 7.162562 6.063691 1.773791 0.000000 46 H 3.524727 6.459281 6.096526 4.759943 4.396382 47 H 4.917935 6.929750 6.018900 4.919117 4.841877 48 H 3.562176 5.192647 4.591944 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756116894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212233100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2254 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3048 1653. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 2 cycles NFock= 2 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 -0.000000290 -0.000003187 -0.000002176 2 9 -0.000000390 -0.000001552 -0.000001170 3 9 0.000002353 0.000003128 0.000001485 4 8 0.000000790 0.000001033 0.000000130 5 7 -0.000002242 0.000001010 0.000001080 6 7 -0.000002107 0.000001161 0.000001495 7 7 -0.000003005 0.000002249 0.000002400 8 7 0.000000299 -0.000000999 -0.000000645 9 7 -0.000000079 0.000001708 0.000001113 10 6 -0.000003077 0.000002675 0.000002433 11 6 -0.000002203 0.000001289 0.000001266 12 6 -0.000001690 -0.000000540 0.000000254 13 6 0.000000167 0.000000002 -0.000000061 14 6 0.000000746 -0.000001476 -0.000001011 15 6 0.000002572 -0.000001068 -0.000001289 16 6 0.000000549 -0.000001773 -0.000001215 17 6 -0.000000493 -0.000002945 -0.000001751 18 6 0.000000178 -0.000001555 -0.000001275 19 6 -0.000000025 0.000001085 0.000000809 20 6 -0.000000035 -0.000000952 -0.000000557 21 6 -0.000000868 -0.000001408 -0.000000828 22 6 -0.000000842 -0.000000748 -0.000000299 23 6 -0.000000088 0.000000463 0.000000244 24 6 0.000000724 0.000000959 0.000000440 25 6 0.000000653 0.000000304 0.000000057 26 6 0.000000888 0.000000290 0.000000108 27 6 0.000001369 0.000001523 0.000000703 28 6 0.000001758 0.000001870 0.000001042 29 6 0.000001355 0.000001262 0.000000430 30 6 0.000000564 0.000000053 -0.000000147 31 6 -0.000000071 -0.000000150 -0.000000072 32 1 -0.000003232 0.000003195 0.000002914 33 1 -0.000002402 0.000000857 0.000001153 34 1 0.000000431 0.000000530 0.000000235 35 1 0.000000414 -0.000002035 -0.000001415 36 1 -0.000000864 -0.000003588 -0.000002139 37 1 -0.000001531 -0.000002318 -0.000001148 38 1 -0.000001496 -0.000001141 -0.000000372 39 1 0.000001357 0.000001859 0.000000907 40 1 0.000001364 0.000000647 0.000000110 41 1 0.000001608 0.000002135 0.000001036 42 1 0.000001603 0.000001603 0.000000648 43 1 0.000000293 -0.000000560 -0.000000478 44 1 -0.000001887 -0.000001018 -0.000000206 45 1 -0.000001775 -0.000000756 0.000000039 46 1 0.000002882 -0.000000338 -0.000000977 47 1 0.000002931 -0.000001943 -0.000002028 48 1 0.000002843 -0.000000839 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003588 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000077 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 20 DE= -5.41D-11 DEPred=-8.17D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00256 0.00305 0.00338 0.00419 0.00822 Eigenvalues --- 0.00929 0.01094 0.01361 0.01511 0.01650 Eigenvalues --- 0.01802 0.01890 0.02050 0.02063 0.02125 Eigenvalues --- 0.02133 0.02152 0.02169 0.02171 0.02178 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02220 Eigenvalues --- 0.02228 0.02243 0.02244 0.02277 0.02378 Eigenvalues --- 0.02471 0.02486 0.02566 0.03256 0.04470 Eigenvalues --- 0.04784 0.04823 0.05181 0.05475 0.05558 Eigenvalues --- 0.05642 0.05848 0.06106 0.06649 0.06863 Eigenvalues --- 0.07579 0.08410 0.08456 0.09490 0.12470 Eigenvalues --- 0.14979 0.15477 0.15738 0.15906 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16025 0.16057 0.16141 0.16741 0.17870 Eigenvalues --- 0.19232 0.19323 0.20592 0.22043 0.22114 Eigenvalues --- 0.22591 0.22943 0.23329 0.23545 0.23908 Eigenvalues --- 0.24172 0.24666 0.24887 0.24975 0.25010 Eigenvalues --- 0.25064 0.25363 0.25831 0.25886 0.26287 Eigenvalues --- 0.28186 0.29173 0.30222 0.30366 0.30985 Eigenvalues --- 0.31681 0.33291 0.34434 0.34500 0.34533 Eigenvalues --- 0.34675 0.34744 0.34983 0.34991 0.35304 Eigenvalues --- 0.35362 0.35388 0.35412 0.35426 0.35443 Eigenvalues --- 0.35718 0.35909 0.35918 0.36490 0.36871 Eigenvalues --- 0.40539 0.41014 0.41782 0.41912 0.42291 Eigenvalues --- 0.43088 0.43760 0.45351 0.45506 0.46296 Eigenvalues --- 0.46817 0.46917 0.47111 0.47174 0.47399 Eigenvalues --- 0.47777 0.47868 0.49270 0.50179 0.52304 Eigenvalues --- 0.52538 0.54073 0.54225 0.55981 0.59302 Eigenvalues --- 0.64022 0.67428 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.86072978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55552134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.631166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979330 6.700014 2 9 0 -2.025398 10.793240 2.825094 3 9 0 2.451667 9.492847 0.044065 4 8 0 1.048677 8.394976 4.494280 5 7 0 1.086027 11.149280 5.102092 6 7 0 2.097045 10.862113 5.947814 7 7 0 2.723934 12.460359 4.473056 8 7 0 -0.528069 7.361690 6.474259 9 7 0 3.815124 4.275755 11.919165 10 6 0 3.051929 11.675314 5.531684 11 6 0 1.478429 12.094211 4.228373 12 6 0 -0.145745 10.401607 5.140513 13 6 0 -0.086174 9.166727 4.198458 14 6 0 -1.387629 8.317745 4.367631 15 6 0 -1.372946 7.095183 3.442901 16 6 0 -1.517967 7.870663 5.795373 17 6 0 -2.201400 7.295539 8.057924 18 6 0 -0.887283 7.037197 7.762378 19 6 0 3.017749 4.747222 11.215795 20 6 0 0.113349 6.455740 8.663745 21 6 0 -0.088983 6.423680 10.051640 22 6 0 0.858282 5.861458 10.892577 23 6 0 2.036640 5.325514 10.352126 24 6 0 2.254663 5.360343 8.967737 25 6 0 1.298026 5.921800 8.135592 26 6 0 0.055863 9.646921 2.763072 27 6 0 1.196456 9.331177 2.025187 28 6 0 1.340233 9.811703 0.731405 29 6 0 0.380228 10.610017 0.125276 30 6 0 -0.763063 10.931692 0.851017 31 6 0 -0.904334 10.449556 2.143189 32 1 0 4.018663 11.706870 6.015539 33 1 0 0.832312 12.479272 3.452383 34 1 0 0.863560 7.954282 5.347330 35 1 0 -2.244386 8.950302 4.120635 36 1 0 -2.739355 7.102423 8.975450 37 1 0 -0.985533 6.858383 10.482487 38 1 0 0.698628 5.841816 11.965732 39 1 0 3.168215 4.945569 8.554078 40 1 0 1.458406 5.944575 7.063056 41 1 0 1.968573 8.716729 2.471414 42 1 0 0.527759 10.969057 -0.887540 43 1 0 -1.546208 11.552200 0.428217 44 1 0 -0.971799 11.058751 4.865909 45 1 0 -0.284874 10.075116 6.172405 46 1 0 -0.491643 6.482802 3.646399 47 1 0 -2.267373 6.486088 3.597066 48 1 0 -1.343698 7.408183 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625682 4.241201 4.793549 0.000000 5 N 5.409655 3.872008 5.494760 2.820819 0.000000 6 N 5.900399 5.172104 6.070824 3.049360 1.349025 7 N 7.599729 5.296340 5.338185 4.397075 2.190286 8 N 2.553981 5.228187 7.400545 2.733885 4.339814 9 N 9.345938 12.621071 13.042050 8.930293 10.058121 10 C 7.183452 5.820905 5.936113 3.981186 2.079912 11 C 6.562104 3.992308 5.022223 3.733595 1.345459 12 C 4.052538 3.007929 5.791907 2.422979 1.441441 13 C 4.016767 2.879629 4.879137 1.403921 2.474091 14 C 2.853277 2.985674 5.900363 2.440818 3.830926 15 C 3.744943 3.805654 5.650535 2.942638 5.023461 16 C 1.736255 4.197797 7.174052 2.924963 4.243908 17 C 1.715453 6.296619 9.523715 4.946851 5.864763 18 C 2.542175 6.307134 8.760774 4.033853 5.280179 19 C 8.185550 11.506152 12.151089 7.896970 9.060644 20 C 3.980606 7.581424 9.433485 4.692538 5.971665 21 C 4.701471 8.664048 10.771548 6.005375 6.943339 22 C 6.076017 9.885462 11.550588 6.884270 7.844912 23 C 6.760732 10.151472 11.126322 6.686706 7.898276 24 C 6.290506 9.250262 9.836072 5.538521 7.058378 25 C 4.973172 7.935834 8.919421 4.408847 6.047612 26 C 5.252985 2.376876 3.627205 2.355870 2.964681 27 C 6.423212 3.627371 2.350859 2.644755 3.575617 28 C 7.601595 4.083432 1.345136 4.031295 4.577842 29 C 7.845138 3.620721 2.354894 4.943827 5.055458 30 C 6.921917 2.347262 3.613300 4.794861 4.640918 31 C 5.589407 1.356428 4.072390 3.682822 3.634042 32 H 7.972934 6.895240 6.558649 4.701455 3.121802 33 H 6.741816 3.376789 4.812243 4.220644 2.134196 34 H 4.089756 4.771523 5.745771 0.977842 3.212109 35 H 2.856714 2.263361 6.242251 3.360396 4.109795 36 H 2.452021 7.208241 10.603324 6.008391 6.783324 37 H 4.427793 8.671799 11.301124 6.508284 7.186919 38 H 6.778389 10.746542 12.590842 7.903402 8.684975 39 H 7.116040 9.694850 9.675304 5.733482 7.398496 40 H 4.910519 7.321663 7.927360 3.573647 5.574315 41 H 6.562864 4.515395 2.593793 2.245377 3.690076 42 H 8.884023 4.509231 2.597789 5.988424 6.018291 43 H 7.362238 2.559426 4.513481 5.764924 5.379229 44 H 4.116298 2.312032 6.117382 3.363946 2.073313 45 H 3.467067 3.840523 6.736783 2.723478 2.044203 46 H 4.223228 4.648314 5.540781 2.597672 5.136546 47 H 3.519782 4.382470 6.628254 3.930017 5.937655 48 H 4.645528 3.479580 4.927683 3.331687 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369989 0.000000 9 N 9.054774 11.118586 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804889 0.000000 11 C 2.203912 1.321066 5.609528 11.213237 2.085665 12 C 2.427737 3.594303 3.341578 9.958146 3.464169 13 C 3.271242 4.338217 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828671 3.158160 10.330164 6.702248 16 C 4.694712 6.388079 1.303779 8.880656 5.952215 17 C 5.970733 7.986586 2.304866 7.760595 7.291214 18 C 5.179656 7.298713 1.376074 6.856900 6.481166 19 C 8.123498 10.249065 6.472282 1.163106 8.961515 20 C 5.543235 7.773832 2.454793 5.390105 6.759365 21 C 6.428047 8.687611 3.724287 4.831489 7.607561 22 C 7.140852 9.393423 4.867668 3.508739 8.206838 23 C 7.074994 9.270482 5.075588 2.592414 8.036631 24 C 6.278077 8.416210 4.238681 3.510313 7.233322 25 C 5.461821 7.628901 2.857960 4.833288 6.554345 26 C 3.973122 4.237698 4.397291 11.261239 4.555876 27 C 4.306022 4.256411 5.162084 11.415144 4.607958 28 C 5.374667 4.788523 6.517169 12.725477 5.426382 29 C 6.075604 5.274459 7.189313 13.820897 6.123895 30 C 5.844861 5.255011 6.664908 13.702744 6.084059 31 C 4.863502 4.757724 5.332416 12.488347 5.351299 32 H 2.100195 2.150191 6.305853 9.492929 1.081520 33 H 3.231397 2.149503 6.096886 12.160644 3.145877 34 H 3.215205 4.952784 1.886204 8.089024 4.320767 35 H 5.083466 6.093349 3.317979 10.926396 6.121087 36 H 6.833199 8.878431 3.348575 7.721186 8.143085 37 H 6.789359 9.014185 4.065524 5.637403 8.000899 38 H 7.960796 10.200350 5.828471 3.488161 8.998038 39 H 6.553282 8.562954 4.881168 3.491555 7.378201 40 H 5.082696 7.124963 2.510175 5.649857 6.142132 41 H 4.087118 4.311833 4.908373 10.601509 4.392281 42 H 7.013997 5.981902 8.265830 14.819539 6.933734 43 H 6.649471 5.951436 7.426413 14.619590 6.870473 44 H 3.259906 3.972063 4.056100 10.893672 4.124779 45 H 2.518600 4.198821 2.740974 9.136073 3.755718 46 H 5.583564 6.837725 2.961514 9.584256 6.563032 47 H 6.612393 7.834054 3.474205 10.542281 7.678918 48 H 6.031912 6.810611 4.159313 11.274612 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554331 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410383 2.952543 2.505983 1.501771 2.481234 17 C 7.157784 4.731243 4.782364 3.914766 4.693072 18 C 6.607509 4.329354 4.228261 3.662575 4.347080 19 C 10.255332 8.881938 8.854907 8.891195 9.230873 20 C 7.302625 5.296240 5.227623 4.916970 5.465818 21 C 8.277810 6.320308 6.464058 6.130410 6.765716 22 C 9.145677 7.396436 7.525160 7.324779 7.873889 23 C 9.144792 7.595422 7.558365 7.516199 7.905340 24 C 8.270979 6.769338 6.535602 6.570654 6.833229 25 C 7.307364 5.578857 5.286453 5.210645 5.525601 26 C 3.187481 2.502484 1.520228 2.534756 3.002503 27 C 3.545123 3.557047 2.528891 3.632022 3.689364 28 C 4.178244 4.690027 3.804088 4.784901 4.700322 29 C 4.499364 5.047048 4.346427 5.135894 5.141431 30 C 4.216903 4.365988 3.844300 4.425989 4.669970 31 C 3.567975 3.092201 2.557180 3.118707 3.627763 32 H 3.129981 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517556 4.804595 5.818219 34 H 4.332337 2.655347 1.921438 2.481888 3.060533 35 H 4.873923 2.747860 2.170432 1.093238 2.158749 36 H 8.077276 5.684906 5.841264 4.953399 5.698791 37 H 8.520502 6.465011 6.754726 6.299436 7.054214 38 H 9.978339 8.251561 8.485369 8.259166 8.860078 39 H 8.524681 7.238999 6.883360 7.046532 7.167085 40 H 6.771547 5.112201 4.579727 4.582266 4.737718 41 H 3.838559 3.799111 2.721611 3.875425 3.839134 42 H 5.323749 6.092046 5.430716 6.189910 6.113288 43 H 4.887063 5.048851 4.694348 5.099591 5.383617 44 H 2.735370 1.090693 2.193076 2.816791 4.230336 45 H 3.311381 1.091217 2.181999 2.749842 4.184984 46 H 5.975600 4.208213 2.769951 2.165636 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972014 4.410612 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531576 4.942595 3.759861 2.451935 2.424362 25 C 4.147832 3.760210 2.481728 3.718162 1.402675 26 C 3.850569 6.217692 5.717800 10.209229 6.708568 27 C 4.869856 7.216867 6.520710 10.430582 7.315169 28 C 6.130311 8.517754 7.879993 11.763735 8.699985 29 C 6.577021 8.976496 8.526251 12.819068 9.499194 30 C 5.863995 8.199387 7.934068 12.647958 9.046599 31 C 4.512835 6.827466 6.574174 11.411027 7.713876 32 H 6.739379 7.894325 6.994683 8.745353 7.059663 33 H 5.679146 7.568720 7.151870 11.172793 7.997383 34 H 2.424749 4.144303 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941646 37 H 4.824649 2.747352 2.727751 4.584868 2.162750 38 H 6.863151 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882286 4.631280 2.673335 3.409523 40 H 3.765054 4.026046 2.680509 4.594611 2.152364 41 H 4.890858 7.114602 6.242679 9.660329 6.848276 42 H 7.645022 10.048103 9.606400 13.834811 10.572076 43 H 6.508523 8.761328 8.637670 13.546560 9.826085 44 H 3.365429 5.085533 4.956770 9.801682 6.065378 45 H 2.553877 3.867080 3.481359 8.045469 4.411943 46 H 2.756372 4.800559 4.171950 8.521962 5.053762 47 H 2.703925 4.534184 4.422464 9.434045 5.598213 48 H 3.435145 5.727662 5.398548 10.192758 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855402 6.654582 27 C 8.633066 9.528059 9.278424 8.067609 6.997944 28 C 10.019388 10.912659 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326677 30 C 10.267815 11.365252 11.381504 10.296977 9.078113 31 C 8.911569 10.035400 10.113940 9.080407 7.826868 32 H 7.815047 8.242715 7.965934 7.218419 6.735245 33 H 9.003842 9.957541 10.011649 9.117092 8.071541 34 H 5.037917 5.927031 5.773605 4.665944 3.477664 35 H 6.797529 8.063914 8.384376 7.524869 6.151455 36 H 2.939958 4.261264 5.278520 5.289151 4.289485 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182386 8.961099 8.579662 7.317744 6.351706 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001613 12.151911 12.251220 11.212007 9.959654 44 H 7.011067 8.165892 8.486418 7.727024 6.498554 45 H 5.331024 6.429755 6.739304 6.040878 4.858982 46 H 6.418158 7.396990 7.259361 6.092516 4.865234 47 H 6.812548 7.961430 8.093349 7.110571 5.799027 48 H 7.820032 8.912546 8.891832 7.767240 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397462 1.386406 32 H 5.525008 5.434306 6.219944 7.009742 7.080825 33 H 3.016660 3.475628 3.844168 3.842933 3.421598 34 H 3.193085 3.611550 4.998399 5.878468 5.632735 35 H 2.760326 4.046648 5.007832 5.060252 4.100076 36 H 7.271956 8.292412 9.588926 10.018013 9.196491 37 H 8.273441 9.077539 10.450593 11.100085 10.459759 38 H 9.979024 10.546938 11.932382 12.768458 12.311793 39 H 8.082400 8.108502 9.392283 10.531075 10.517878 40 H 5.845028 6.076003 7.420137 8.429804 8.270168 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412956 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969325 4.898443 4.950045 4.022322 45 H 3.452970 4.466229 5.684614 6.107066 5.411059 46 H 3.330417 3.686631 4.789002 5.494759 5.261222 47 H 4.010465 4.750099 5.682125 6.005823 5.437566 48 H 2.665611 3.207455 3.968773 4.287155 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974841 4.161635 0.000000 34 H 4.429262 4.948039 4.905847 0.000000 35 H 2.820247 7.100360 4.729299 3.486570 0.000000 36 H 7.826262 8.696712 8.495386 5.183620 5.218130 37 H 9.080034 8.276680 9.182664 5.566865 6.814250 38 H 10.967365 8.990344 10.795869 6.949313 8.936977 39 H 9.379713 7.272045 9.393637 4.964576 8.061610 40 H 7.076897 6.391889 7.492077 2.708593 5.603829 41 H 3.371056 5.069974 4.050941 3.173842 4.530288 42 H 3.392062 7.770667 4.605261 6.933630 6.069758 43 H 2.137511 7.887324 3.957575 6.553600 4.570697 44 H 2.790856 5.162017 2.696434 3.638412 2.573027 45 H 4.093717 4.605178 3.798236 2.549037 3.051992 46 H 4.262052 7.297025 6.143953 2.625833 3.063587 47 H 4.436294 8.521726 6.748869 3.875792 2.519325 48 H 3.083324 7.767556 5.618450 3.725690 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325212 0.000000 38 H 4.727647 2.463700 0.000000 39 H 6.303091 4.962987 4.305984 0.000000 40 H 4.755950 4.301208 4.962263 2.478832 0.000000 41 H 8.189814 8.738277 10.000997 7.256692 5.387790 42 H 11.086183 12.184630 13.839233 11.506457 9.451110 43 H 9.709753 11.110114 13.067594 11.484902 9.192075 44 H 5.972027 7.013504 8.967398 8.253078 6.073561 45 H 4.766386 5.423569 7.242288 6.626345 4.570957 46 H 5.816779 6.864190 8.428458 6.312128 3.970633 47 H 5.434119 7.013612 8.902068 7.516035 5.117397 48 H 6.732826 8.113100 9.909844 8.021481 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946334 4.501838 0.000000 45 H 4.540988 7.162564 6.063698 1.773792 0.000000 46 H 3.524725 6.459277 6.096523 4.759944 4.396383 47 H 4.917935 6.929751 6.018901 4.919117 4.841879 48 H 3.562180 5.192647 4.591941 4.423299 4.742903 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753782951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209899056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000005 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2771 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2235. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000184 -0.000003358 -0.000002111 2 9 -0.000000425 -0.000001534 -0.000000752 3 9 0.000002408 0.000003126 0.000001473 4 8 0.000000682 0.000000704 0.000000559 5 7 -0.000001952 0.000000552 0.000000740 6 7 -0.000002760 0.000001991 0.000001792 7 7 -0.000002873 0.000002535 0.000002335 8 7 0.000000464 -0.000000971 -0.000000852 9 7 -0.000000102 0.000001725 0.000001097 10 6 -0.000002583 0.000002053 0.000002175 11 6 -0.000002768 0.000001334 0.000001859 12 6 -0.000001527 -0.000000448 -0.000000037 13 6 0.000000192 0.000000070 -0.000000246 14 6 0.000000873 -0.000001271 -0.000001097 15 6 0.000002525 -0.000001016 -0.000001276 16 6 0.000000278 -0.000001702 -0.000001363 17 6 -0.000000505 -0.000002760 -0.000001809 18 6 -0.000000172 -0.000001685 -0.000001023 19 6 0.000000016 0.000001063 0.000000834 20 6 -0.000000052 -0.000000922 -0.000000534 21 6 -0.000000882 -0.000001406 -0.000000694 22 6 -0.000000779 -0.000000784 -0.000000301 23 6 -0.000000156 0.000000489 0.000000304 24 6 0.000000768 0.000000913 0.000000488 25 6 0.000000793 0.000000238 -0.000000029 26 6 0.000000286 0.000000363 0.000000104 27 6 0.000001324 0.000001586 0.000000673 28 6 0.000001578 0.000002042 0.000000848 29 6 0.000001290 0.000001249 0.000000548 30 6 0.000000733 0.000000006 -0.000000140 31 6 0.000000422 -0.000000543 -0.000000373 32 1 -0.000003141 0.000003214 0.000002927 33 1 -0.000002320 0.000000908 0.000001202 34 1 0.000000701 0.000000401 0.000000247 35 1 0.000000394 -0.000002014 -0.000001468 36 1 -0.000000767 -0.000003530 -0.000002209 37 1 -0.000001511 -0.000002305 -0.000001174 38 1 -0.000001488 -0.000001126 -0.000000397 39 1 0.000001363 0.000001849 0.000000900 40 1 0.000001352 0.000000655 0.000000062 41 1 0.000001642 0.000002126 0.000001024 42 1 0.000001599 0.000001590 0.000000708 43 1 0.000000308 -0.000000571 -0.000000447 44 1 -0.000001954 -0.000001009 -0.000000239 45 1 -0.000001802 -0.000000703 -0.000000069 46 1 0.000002924 -0.000000360 -0.000000961 47 1 0.000002935 -0.000001946 -0.000002034 48 1 0.000002857 -0.000000820 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000077 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 21 DE= 1.46D-11 DEPred=-7.63D-12 R=-1.91D+00 Trust test=-1.91D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00257 0.00308 0.00331 0.00449 0.00822 Eigenvalues --- 0.00916 0.01085 0.01356 0.01494 0.01651 Eigenvalues --- 0.01802 0.01891 0.02049 0.02064 0.02125 Eigenvalues --- 0.02133 0.02155 0.02171 0.02175 0.02178 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02221 Eigenvalues --- 0.02228 0.02243 0.02244 0.02277 0.02399 Eigenvalues --- 0.02478 0.02484 0.02572 0.03259 0.04480 Eigenvalues --- 0.04809 0.04822 0.05176 0.05479 0.05547 Eigenvalues --- 0.05643 0.05909 0.06208 0.06647 0.06839 Eigenvalues --- 0.07564 0.08411 0.08471 0.09485 0.12454 Eigenvalues --- 0.14887 0.15492 0.15739 0.15902 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16027 0.16051 0.16137 0.16730 0.17876 Eigenvalues --- 0.19220 0.19315 0.20689 0.22047 0.22143 Eigenvalues --- 0.22652 0.22945 0.23318 0.23545 0.23907 Eigenvalues --- 0.24190 0.24662 0.24882 0.24974 0.25016 Eigenvalues --- 0.25063 0.25400 0.25845 0.25935 0.26294 Eigenvalues --- 0.27923 0.29184 0.30203 0.30383 0.30850 Eigenvalues --- 0.31507 0.33293 0.34422 0.34493 0.34531 Eigenvalues --- 0.34656 0.34717 0.34973 0.34987 0.35304 Eigenvalues --- 0.35361 0.35387 0.35401 0.35428 0.35451 Eigenvalues --- 0.35721 0.35903 0.35922 0.36459 0.36898 Eigenvalues --- 0.40636 0.41022 0.41773 0.41972 0.42308 Eigenvalues --- 0.43039 0.43703 0.45354 0.45504 0.46270 Eigenvalues --- 0.46658 0.46914 0.47115 0.47123 0.47372 Eigenvalues --- 0.47773 0.47861 0.49074 0.50086 0.52251 Eigenvalues --- 0.52482 0.54010 0.54181 0.55913 0.59295 Eigenvalues --- 0.64011 0.67475 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.21853329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56553506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85306 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00919 -0.00000 0.00000 -0.00001 -0.00001 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00001 0.00001 -0.01107 D11 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 -0.00000 -0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 0.00000 0.00000 -1.56541 D15 2.57799 -0.00000 0.00000 0.00000 0.00000 2.57799 D16 0.52830 -0.00000 0.00000 0.00000 0.00000 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67416 0.00000 0.00000 0.00001 0.00001 -0.67415 D19 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D20 -0.00468 0.00000 0.00000 0.00001 0.00001 -0.00467 D21 3.12919 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D28 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D30 0.93047 0.00000 0.00000 -0.00000 -0.00000 0.93046 D31 3.05380 -0.00000 0.00000 -0.00000 -0.00000 3.05380 D32 -1.11630 -0.00000 0.00000 -0.00001 -0.00001 -1.11630 D33 3.05354 0.00000 0.00000 -0.00000 -0.00000 3.05353 D34 -1.10631 0.00000 0.00000 -0.00000 -0.00000 -1.10631 D35 1.00677 -0.00000 0.00000 -0.00000 -0.00000 1.00677 D36 -1.13115 0.00000 0.00000 -0.00000 -0.00000 -1.13115 D37 0.99219 0.00000 0.00000 -0.00000 -0.00000 0.99218 D38 3.10527 -0.00000 0.00000 -0.00001 -0.00001 3.10527 D39 -1.03538 -0.00000 0.00000 0.00000 0.00000 -1.03538 D40 1.08405 0.00000 0.00000 0.00000 0.00000 1.08405 D41 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D42 3.13196 -0.00000 0.00000 0.00000 0.00000 3.13196 D43 -1.03179 -0.00000 0.00000 0.00000 0.00000 -1.03179 D44 1.03408 -0.00000 0.00000 0.00000 0.00000 1.03408 D45 1.03612 0.00000 0.00000 0.00000 0.00000 1.03612 D46 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12763 D47 -1.06176 0.00000 0.00000 0.00000 0.00000 -1.06176 D48 -0.03704 -0.00000 0.00000 -0.00000 -0.00000 -0.03704 D49 -3.13820 -0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.03826 0.00000 0.00000 0.00000 0.00000 2.03826 D51 -1.06290 0.00000 0.00000 0.00000 0.00000 -1.06289 D52 -2.14330 -0.00000 0.00000 -0.00000 -0.00000 -2.14330 D53 1.03873 -0.00000 0.00000 0.00000 0.00000 1.03874 D54 1.00439 -0.00000 0.00000 0.00000 0.00000 1.00439 D55 3.10156 -0.00000 0.00000 0.00000 0.00000 3.10156 D56 -1.08607 -0.00000 0.00000 0.00000 0.00000 -1.08607 D57 -1.11502 0.00000 0.00000 0.00000 0.00000 -1.11501 D58 0.98215 0.00000 0.00000 0.00000 0.00000 0.98216 D59 3.07771 0.00000 0.00000 0.00000 0.00000 3.07771 D60 3.09041 -0.00000 0.00000 0.00000 0.00000 3.09041 D61 -1.09561 0.00000 0.00000 0.00000 0.00000 -1.09561 D62 0.99995 0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33821 -0.00000 0.00000 -0.00001 -0.00001 2.33821 D64 -0.80416 -0.00000 0.00000 -0.00000 -0.00000 -0.80416 D65 -1.81085 -0.00000 0.00000 -0.00001 -0.00001 -1.81086 D66 1.32996 0.00000 0.00000 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 -0.00000 0.00000 -0.00000 -0.00000 -3.13357 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.859484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979337 6.700012 2 9 0 -2.025397 10.793236 2.825097 3 9 0 2.451667 9.492854 0.044062 4 8 0 1.048679 8.394973 4.494278 5 7 0 1.086023 11.149277 5.102097 6 7 0 2.097038 10.862109 5.947823 7 7 0 2.723930 12.460361 4.473074 8 7 0 -0.528070 7.361684 6.474254 9 7 0 3.815125 4.275758 11.919164 10 6 0 3.051925 11.675309 5.531697 11 6 0 1.478425 12.094216 4.228387 12 6 0 -0.145749 10.401603 5.140511 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317739 4.367626 15 6 0 -1.372941 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295550 8.057924 18 6 0 -0.887282 7.037199 7.762375 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113350 6.455742 8.663742 21 6 0 -0.088974 6.423698 10.051639 22 6 0 0.858291 5.861476 10.892576 23 6 0 2.036641 5.325516 10.352125 24 6 0 2.254656 5.360328 8.967733 25 6 0 1.298020 5.921786 8.135589 26 6 0 0.055863 9.646918 2.763070 27 6 0 1.196456 9.331177 2.025184 28 6 0 1.340233 9.811707 0.731404 29 6 0 0.380227 10.610021 0.125276 30 6 0 -0.763064 10.931693 0.851019 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018657 11.706863 6.015554 33 1 0 0.832310 12.479281 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950295 4.120627 36 1 0 -2.739349 7.102442 8.975452 37 1 0 -0.985517 6.858414 10.482487 38 1 0 0.698643 5.841848 11.965732 39 1 0 3.168201 4.945541 8.554073 40 1 0 1.458393 5.944548 7.063051 41 1 0 1.968575 8.716729 2.471410 42 1 0 0.527756 10.969063 -0.887538 43 1 0 -1.546210 11.552202 0.428221 44 1 0 -0.971802 11.058747 4.865903 45 1 0 -0.284883 10.075111 6.172402 46 1 0 -0.491639 6.482796 3.646398 47 1 0 -2.267368 6.486082 3.597058 48 1 0 -1.343689 7.408177 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409642 3.872006 5.494765 2.820820 0.000000 6 N 5.900384 5.172101 6.070833 3.049361 1.349025 7 N 7.599716 5.296343 5.338199 4.397078 2.190286 8 N 2.553981 5.228182 7.400546 2.733885 4.339812 9 N 9.345939 12.621065 13.042053 8.930290 10.058114 10 C 7.183437 5.820905 5.936123 3.981185 2.079913 11 C 6.562093 3.992311 5.022237 3.733601 1.345459 12 C 4.052527 3.007923 5.791907 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900363 2.440818 3.830927 15 C 3.744950 3.805656 5.650536 2.942637 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243904 17 C 1.715453 6.296608 9.523714 4.946847 5.864747 18 C 2.542175 6.307126 8.760775 4.033850 5.280170 19 C 8.185551 11.506146 12.151093 7.896967 9.060637 20 C 3.980607 7.581417 9.433486 4.692535 5.971656 21 C 4.701471 8.664036 10.771545 6.005367 6.943318 22 C 6.076017 9.885451 11.550585 6.884263 7.844893 23 C 6.760732 10.151466 11.126325 6.686703 7.898269 24 C 6.290506 9.250261 9.836081 5.538524 7.058383 25 C 4.973172 7.935833 8.919430 4.408851 6.047617 26 C 5.252981 2.376875 3.627205 2.355872 2.964685 27 C 6.423210 3.627370 2.350859 2.644757 3.575622 28 C 7.601593 4.083432 1.345136 4.031298 4.577847 29 C 7.845133 3.620721 2.354894 4.943829 5.055462 30 C 6.921910 2.347262 3.613300 4.794862 4.640920 31 C 5.589400 1.356428 4.072390 3.682822 3.634043 32 H 7.972918 6.895239 6.558659 4.701453 3.121802 33 H 6.741807 3.376795 4.812258 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242248 3.360397 4.109796 36 H 2.452021 7.208229 10.603323 6.008387 6.783305 37 H 4.427794 8.671782 11.301116 6.508272 7.186889 38 H 6.778390 10.746528 12.590837 7.903392 8.684950 39 H 7.116040 9.694853 9.675318 5.733489 7.398510 40 H 4.910518 7.321668 7.927375 3.573659 5.574334 41 H 6.562863 4.515394 2.593793 2.245380 3.690082 42 H 8.884018 4.509231 2.597788 5.988426 6.018295 43 H 7.362230 2.559426 4.513481 5.764925 5.379230 44 H 4.116289 2.312023 6.117378 3.363946 2.073313 45 H 3.467051 3.840514 6.736785 2.723481 2.044203 46 H 4.223232 4.648316 5.540787 2.597672 5.136548 47 H 3.519793 4.382471 6.628254 3.930017 5.937656 48 H 4.645534 3.479585 4.927681 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406960 6.369987 0.000000 9 N 9.054765 11.118574 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804875 0.000000 11 C 2.203912 1.321067 5.609528 11.213229 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271243 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837580 2.467947 10.021575 5.686648 15 C 5.701331 6.828676 3.158158 10.330162 6.702248 16 C 4.694707 6.388077 1.303779 8.880657 5.952210 17 C 5.970713 7.986569 2.304866 7.760596 7.291194 18 C 5.179643 7.298702 1.376074 6.856900 6.481153 19 C 8.123488 10.249053 6.472282 1.163106 8.961501 20 C 5.543222 7.773821 2.454793 5.390105 6.759350 21 C 6.428020 8.687584 3.724286 4.831489 7.607532 22 C 7.140827 9.393397 4.867668 3.508739 8.206809 23 C 7.074983 9.270470 5.075588 2.592414 8.036616 24 C 6.278081 8.416214 4.238682 3.510313 7.233324 25 C 5.461826 7.628906 2.857961 4.833287 6.554347 26 C 3.973126 4.237707 4.397290 11.261237 4.555881 27 C 4.306029 4.256422 5.162084 11.415145 4.607966 28 C 5.374674 4.788537 6.517170 12.725478 5.426391 29 C 6.075610 5.274471 7.189313 13.820897 6.123903 30 C 5.844864 5.255021 6.664906 13.702742 6.084065 31 C 4.863504 4.757732 5.332414 12.488344 5.351303 32 H 2.100195 2.150191 6.305847 9.492911 1.081520 33 H 3.231397 2.149503 6.096889 12.160638 3.145877 34 H 3.215205 4.952786 1.886205 8.089020 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833175 8.878408 3.348575 7.721186 8.143060 37 H 6.789322 9.014147 4.065522 5.637403 8.000859 38 H 7.960764 10.200316 5.828470 3.488161 8.998001 39 H 6.553298 8.562970 4.881169 3.491554 7.378216 40 H 5.082716 7.124983 2.510177 5.649857 6.142150 41 H 4.087127 4.311844 4.908375 10.601511 4.392289 42 H 7.014003 5.981915 8.265830 14.819539 6.933742 43 H 6.649472 5.951444 7.426410 14.619587 6.870478 44 H 3.259907 3.972062 4.056102 10.893672 4.124779 45 H 2.518600 4.198820 2.740974 9.136073 3.755719 46 H 5.583564 6.837731 2.961510 9.584252 6.563032 47 H 6.612393 7.834058 3.474204 10.542281 7.678918 48 H 6.031912 6.810616 4.159311 11.274608 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554332 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157768 4.731232 4.782359 3.914766 4.693077 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255324 8.881936 8.854905 8.891194 9.230871 20 C 7.302616 5.296235 5.227620 4.916969 5.465818 21 C 8.277788 6.320295 6.464050 6.130408 6.765717 22 C 9.145657 7.396425 7.525153 7.324777 7.873890 23 C 9.144784 7.595419 7.558363 7.516198 7.905338 24 C 8.270985 6.769344 6.535605 6.570654 6.833226 25 C 7.307371 5.578863 5.286456 5.210646 5.525598 26 C 3.187492 2.502483 1.520228 2.534755 3.002503 27 C 3.545136 3.557047 2.528891 3.632021 3.689364 28 C 4.178258 4.690026 3.804088 4.784900 4.700323 29 C 4.499377 5.047045 4.346427 5.135893 5.141433 30 C 4.216913 4.365984 3.844299 4.425987 4.669972 31 C 3.567984 3.092198 2.557179 3.118705 3.627764 32 H 3.129982 4.451031 5.157886 6.590125 7.546889 33 H 1.080694 2.850101 3.517565 4.804602 5.818230 34 H 4.332342 2.655351 1.921440 2.481890 3.060532 35 H 4.873928 2.747859 2.170433 1.093238 2.158749 36 H 8.077256 5.684892 5.841258 4.953399 5.698798 37 H 8.520469 6.464990 6.754714 6.299433 7.054218 38 H 9.978311 8.251546 8.485359 8.259164 8.860080 39 H 8.524697 7.239011 6.883367 7.046534 7.167080 40 H 6.771568 5.112217 4.579738 4.582268 4.737712 41 H 3.838572 3.799114 2.721612 3.875425 3.839133 42 H 5.323761 6.092044 5.430716 6.189908 6.113290 43 H 4.887071 5.048846 4.694346 5.099589 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975609 4.208213 2.769952 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768975 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032714 2.500882 3.717197 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942595 3.759861 2.451935 2.424362 25 C 4.147833 3.760209 2.481729 3.718163 1.402675 26 C 3.850567 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577019 8.976492 8.526248 12.819068 9.499193 30 C 5.863992 8.199380 7.934063 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739374 7.894304 6.994668 8.745335 7.059646 33 H 5.679148 7.568707 7.151864 11.172787 7.997377 34 H 2.424751 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941645 37 H 4.824648 2.747354 2.727751 4.584868 2.162750 38 H 6.863150 5.078823 4.648896 2.671866 3.409189 39 H 6.174702 5.882286 4.631281 2.673335 3.409523 40 H 3.765055 4.026045 2.680509 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048098 9.606398 13.834811 10.572075 43 H 6.508519 8.761320 8.637665 13.546556 9.826080 44 H 3.365428 5.085524 4.956767 9.801681 6.065377 45 H 2.553872 3.867064 3.481352 8.045469 4.411938 46 H 2.756372 4.800563 4.171950 8.521958 5.053760 47 H 2.703926 4.534194 4.422469 9.434047 5.598217 48 H 3.435145 5.727667 5.398548 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970782 9.003462 8.954984 7.855405 6.654586 27 C 8.633061 9.528055 9.278425 8.067615 6.997950 28 C 10.019382 10.912654 10.638100 9.406810 8.363924 29 C 10.783234 11.777605 11.630053 10.452837 9.326682 30 C 10.267806 11.365244 11.381502 10.296980 9.078117 31 C 8.911560 10.035391 10.113937 9.080409 7.826870 32 H 7.815014 8.242682 7.965916 7.218419 6.735246 33 H 9.003823 9.957524 10.011643 9.117099 8.071549 34 H 5.037910 5.927025 5.773603 4.665945 3.477667 35 H 6.797528 8.063913 8.384376 7.524870 6.151456 36 H 2.939959 4.261265 5.278520 5.289150 4.289483 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182382 8.961096 8.579664 7.317752 6.351714 42 H 11.861969 12.843979 12.667138 11.470243 10.367504 43 H 11.001603 12.151902 12.251216 11.212009 9.959656 44 H 7.011057 8.165884 8.486418 7.727032 6.498561 45 H 5.331011 6.429744 6.739303 6.040887 4.858991 46 H 6.418158 7.396990 7.259357 6.092510 4.865228 47 H 6.812555 7.961436 8.093351 7.110568 5.799024 48 H 7.820032 8.912545 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434312 6.219953 7.009751 7.080831 33 H 3.016675 3.475644 3.844184 3.842949 3.421611 34 H 3.193087 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007829 5.060248 4.100072 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273429 9.077529 10.450583 11.100073 10.459745 38 H 9.979014 10.546930 11.932375 12.768448 12.311782 39 H 8.082408 8.108513 9.392295 10.531086 10.517886 40 H 5.845038 6.076016 7.420150 8.429816 8.270177 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898438 4.950038 4.022314 45 H 3.452970 4.466231 5.684615 6.107064 5.411054 46 H 3.330420 3.686635 4.789007 5.494764 5.261227 47 H 4.010464 4.750098 5.682124 6.005822 5.437566 48 H 2.665610 3.207452 3.968772 4.287156 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974855 4.161635 0.000000 34 H 4.429263 4.948035 4.905854 0.000000 35 H 2.820243 7.100360 4.729305 3.486572 0.000000 36 H 7.826254 8.696686 8.495368 5.183617 5.218129 37 H 9.080020 8.276636 9.182635 5.566855 6.814248 38 H 10.967353 8.990301 10.795844 6.949305 8.936975 39 H 9.379720 7.272059 9.393654 4.964581 8.061612 40 H 7.076905 6.391907 7.492098 2.708604 5.603832 41 H 3.371056 5.069980 4.050955 3.173845 4.530287 42 H 3.392062 7.770677 4.605275 6.933632 6.069754 43 H 2.137511 7.887329 3.957586 6.553601 4.570693 44 H 2.790849 5.162018 2.696430 3.638415 2.573028 45 H 4.093712 4.605179 3.798233 2.549042 3.051989 46 H 4.262056 7.297023 6.143966 2.625831 3.063587 47 H 4.436293 8.521724 6.748879 3.875792 2.519325 48 H 3.083326 7.767555 5.618464 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325216 0.000000 38 H 4.727649 2.463700 0.000000 39 H 6.303089 4.962987 4.305984 0.000000 40 H 4.755947 4.301208 4.962263 2.478832 0.000000 41 H 8.189813 8.738270 10.000992 7.256705 5.387805 42 H 11.086177 12.184618 13.839224 11.506468 9.451122 43 H 9.709743 11.110098 13.067581 11.484908 9.192082 44 H 5.972015 7.013487 8.967385 8.253091 6.073576 45 H 4.766367 5.423547 7.242273 6.626360 4.570975 46 H 5.816785 6.864191 8.428459 6.312120 3.970623 47 H 5.434132 7.013623 8.902077 7.516028 5.117388 48 H 6.732833 8.113102 9.909844 8.021475 5.636984 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946327 4.501829 0.000000 45 H 4.540993 7.162562 6.063692 1.773791 0.000000 46 H 3.524728 6.459283 6.096528 4.759945 4.396382 47 H 4.917935 6.929751 6.018900 4.919118 4.841876 48 H 3.562175 5.192648 4.591945 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756002306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212118609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000007 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2636 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 708. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2586 2494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 2 cycles NFock= 2 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 -0.000000119 -0.000003287 -0.000002037 2 9 -0.000000535 -0.000001518 -0.000000987 3 9 0.000002409 0.000003103 0.000001473 4 8 0.000000711 0.000000982 0.000000243 5 7 -0.000002262 0.000001169 0.000001269 6 7 -0.000002325 0.000000982 0.000001224 7 7 -0.000002890 0.000002493 0.000002412 8 7 0.000000582 -0.000001079 -0.000000803 9 7 -0.000000060 0.000001690 0.000001139 10 6 -0.000003003 0.000002716 0.000002476 11 6 -0.000002399 0.000000783 0.000001270 12 6 -0.000001497 -0.000000333 0.000000269 13 6 0.000000264 0.000000011 -0.000000076 14 6 0.000000866 -0.000001452 -0.000001050 15 6 0.000002527 -0.000001047 -0.000001344 16 6 0.000000247 -0.000001635 -0.000001314 17 6 -0.000000480 -0.000002919 -0.000001886 18 6 -0.000000227 -0.000001533 -0.000000839 19 6 -0.000000198 0.000001201 0.000000628 20 6 -0.000000056 -0.000000913 -0.000000634 21 6 -0.000000842 -0.000001421 -0.000000654 22 6 -0.000000701 -0.000000841 -0.000000370 23 6 -0.000000060 0.000000435 0.000000339 24 6 0.000000743 0.000000951 0.000000636 25 6 0.000000792 0.000000222 0.000000017 26 6 0.000000668 0.000000353 0.000000193 27 6 0.000001409 0.000001513 0.000000686 28 6 0.000001607 0.000002011 0.000000883 29 6 0.000001316 0.000001233 0.000000515 30 6 0.000000626 0.000000031 -0.000000130 31 6 0.000000267 -0.000000277 -0.000000376 32 1 -0.000003216 0.000003201 0.000002926 33 1 -0.000002363 0.000000899 0.000001144 34 1 0.000000451 0.000000545 0.000000205 35 1 0.000000415 -0.000002028 -0.000001443 36 1 -0.000000817 -0.000003590 -0.000002195 37 1 -0.000001554 -0.000002327 -0.000001177 38 1 -0.000001522 -0.000001140 -0.000000428 39 1 0.000001330 0.000001896 0.000000889 40 1 0.000001360 0.000000682 0.000000044 41 1 0.000001630 0.000002129 0.000001035 42 1 0.000001608 0.000001589 0.000000682 43 1 0.000000306 -0.000000576 -0.000000446 44 1 -0.000001908 -0.000001072 -0.000000187 45 1 -0.000001807 -0.000000735 0.000000013 46 1 0.000002926 -0.000000336 -0.000000949 47 1 0.000002934 -0.000001933 -0.000002016 48 1 0.000002848 -0.000000830 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000076 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 22 DE= 2.91D-11 DEPred=-9.86D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00258 0.00276 0.00327 0.00410 0.00826 Eigenvalues --- 0.00916 0.01086 0.01344 0.01524 0.01648 Eigenvalues --- 0.01802 0.01893 0.02048 0.02063 0.02125 Eigenvalues --- 0.02133 0.02153 0.02171 0.02172 0.02179 Eigenvalues --- 0.02193 0.02202 0.02204 0.02217 0.02222 Eigenvalues --- 0.02228 0.02243 0.02245 0.02281 0.02402 Eigenvalues --- 0.02478 0.02508 0.02647 0.03260 0.04492 Eigenvalues --- 0.04788 0.04822 0.05170 0.05485 0.05546 Eigenvalues --- 0.05642 0.05909 0.06135 0.06652 0.06857 Eigenvalues --- 0.07676 0.08409 0.08480 0.09469 0.12482 Eigenvalues --- 0.14960 0.15519 0.15736 0.15903 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16025 0.16044 0.16148 0.16718 0.18027 Eigenvalues --- 0.19253 0.19323 0.20472 0.22042 0.22111 Eigenvalues --- 0.22599 0.22949 0.23357 0.23545 0.23913 Eigenvalues --- 0.24205 0.24657 0.24870 0.24976 0.25018 Eigenvalues --- 0.25063 0.25410 0.25842 0.25915 0.26311 Eigenvalues --- 0.28296 0.29192 0.30213 0.30370 0.30971 Eigenvalues --- 0.31513 0.33300 0.34440 0.34484 0.34531 Eigenvalues --- 0.34674 0.34730 0.34966 0.34984 0.35307 Eigenvalues --- 0.35361 0.35387 0.35399 0.35430 0.35464 Eigenvalues --- 0.35731 0.35907 0.35924 0.36478 0.36905 Eigenvalues --- 0.40417 0.40955 0.41817 0.41941 0.42314 Eigenvalues --- 0.43019 0.43819 0.45366 0.45574 0.46341 Eigenvalues --- 0.46703 0.46911 0.47069 0.47200 0.47398 Eigenvalues --- 0.47771 0.47863 0.49024 0.50086 0.52268 Eigenvalues --- 0.52497 0.54014 0.54183 0.55870 0.59299 Eigenvalues --- 0.64006 0.67555 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.95141562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57802900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87282 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85306 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91438 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 -0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 -0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.170806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.979327 6.700013 2 9 0 -2.025393 10.793250 2.825101 3 9 0 2.451651 9.492830 0.044052 4 8 0 1.048677 8.394977 4.494279 5 7 0 1.086037 11.149277 5.102091 6 7 0 2.097050 10.862111 5.947818 7 7 0 2.723953 12.460344 4.473053 8 7 0 -0.528070 7.361696 6.474262 9 7 0 3.815127 4.275766 11.919168 10 6 0 3.051940 11.675305 5.531688 11 6 0 1.478448 12.094199 4.228366 12 6 0 -0.145739 10.401611 5.140513 13 6 0 -0.086172 9.166729 4.198458 14 6 0 -1.387629 8.317751 4.367633 15 6 0 -1.372951 7.095189 3.442903 16 6 0 -1.517968 7.870668 5.795375 17 6 0 -2.201405 7.295533 8.057923 18 6 0 -0.887286 7.037197 7.762379 19 6 0 3.017751 4.747230 11.215798 20 6 0 0.113347 6.455741 8.663746 21 6 0 -0.089002 6.423645 10.051639 22 6 0 0.858264 5.861424 10.892575 23 6 0 2.036641 5.325520 10.352129 24 6 0 2.254682 5.360385 8.967743 25 6 0 1.298044 5.921840 8.135598 26 6 0 0.055861 9.646921 2.763071 27 6 0 1.196449 9.331170 2.025181 28 6 0 1.340222 9.811693 0.731397 29 6 0 0.380218 10.610011 0.125271 30 6 0 -0.763068 10.931693 0.851018 31 6 0 -0.904335 10.449559 2.143191 32 1 0 4.018671 11.706860 6.015547 33 1 0 0.832337 12.479258 3.452370 34 1 0 0.863560 7.954284 5.347330 35 1 0 -2.244385 8.950310 4.120638 36 1 0 -2.739362 7.102415 8.975446 37 1 0 -0.985568 6.858316 10.482484 38 1 0 0.698595 5.841754 11.965727 39 1 0 3.168248 4.945642 8.554087 40 1 0 1.458437 5.944642 7.063064 41 1 0 1.968565 8.716719 2.471405 42 1 0 0.527745 10.969047 -0.887546 43 1 0 -1.546212 11.552204 0.428221 44 1 0 -0.971791 11.058758 4.865910 45 1 0 -0.284868 10.075120 6.172405 46 1 0 -0.491649 6.482806 3.646400 47 1 0 -2.267379 6.486097 3.597070 48 1 0 -1.343704 7.408189 2.395968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886211 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625685 4.241200 4.793552 0.000000 5 N 5.409665 3.872006 5.494768 2.820815 0.000000 6 N 5.900406 5.172102 6.070843 3.049362 1.349024 7 N 7.599740 5.296342 5.338196 4.397068 2.190286 8 N 2.553981 5.228185 7.400546 2.733886 4.339811 9 N 9.345939 12.621066 13.042056 8.930292 10.058113 10 C 7.183460 5.820906 5.936135 3.981185 2.079912 11 C 6.562116 3.992308 5.022224 3.733585 1.345459 12 C 4.052548 3.007925 5.791911 2.422979 1.441441 13 C 4.016771 2.879628 4.879138 1.403922 2.474090 14 C 2.853277 2.985673 5.900359 2.440818 3.830925 15 C 3.744938 3.805655 5.650526 2.942639 5.023460 16 C 1.736254 4.197796 7.174051 2.924965 4.243909 17 C 1.715453 6.296620 9.523716 4.946854 5.864772 18 C 2.542175 6.307133 8.760777 4.033856 5.280183 19 C 8.185551 11.506148 12.151094 7.896969 9.060637 20 C 3.980607 7.581422 9.433489 4.692540 5.971666 21 C 4.701471 8.664058 10.771565 6.005390 6.943366 22 C 6.076016 9.885470 11.550604 6.884282 7.844933 23 C 6.760733 10.151469 11.126327 6.686706 7.898271 24 C 6.290508 9.250249 9.836064 5.538508 7.058347 25 C 4.973174 7.935820 8.919412 4.408831 6.047579 26 C 5.252987 2.376876 3.627205 2.355871 2.964683 27 C 6.423213 3.627370 2.350859 2.644757 3.575623 28 C 7.601595 4.083432 1.345136 4.031298 4.577849 29 C 7.845137 3.620721 2.354894 4.943829 5.055464 30 C 6.921917 2.347262 3.613300 4.794862 4.640921 31 C 5.589409 1.356428 4.072389 3.682822 3.634043 32 H 7.972940 6.895241 6.558677 4.701456 3.121802 33 H 6.741830 3.376790 4.812230 4.220631 2.134196 34 H 4.089759 4.771522 5.745774 0.977842 3.212105 35 H 2.856715 2.263360 6.242246 3.360396 4.109795 36 H 2.452020 7.208242 10.603325 6.008395 6.783336 37 H 4.427793 8.671819 11.301151 6.508309 7.186969 38 H 6.778388 10.746555 12.590866 7.903419 8.685011 39 H 7.116042 9.694829 9.675284 5.733457 7.398444 40 H 4.910522 7.321639 7.927336 3.573612 5.574256 41 H 6.562865 4.515395 2.593793 2.245380 3.690082 42 H 8.884021 4.509231 2.597788 5.988426 6.018298 43 H 7.362237 2.559426 4.513481 5.764925 5.379232 44 H 4.116310 2.312028 6.117385 3.363946 2.073313 45 H 3.467078 3.840518 6.736788 2.723477 2.044203 46 H 4.223222 4.648315 5.540773 2.597673 5.136544 47 H 3.519772 4.382471 6.628244 3.930017 5.937654 48 H 4.645523 3.479582 4.927673 3.331688 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369984 0.000000 9 N 9.054764 11.118570 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804874 0.000000 11 C 2.203912 1.321067 5.609523 11.213225 2.085665 12 C 2.427736 3.594303 3.341578 9.958142 3.464169 13 C 3.271244 4.338214 2.938146 9.937355 4.232990 14 C 4.594969 5.837576 2.467948 10.021576 5.686648 15 C 5.701333 6.828668 3.158162 10.330167 6.702249 16 C 4.694712 6.388079 1.303779 8.880657 5.952214 17 C 5.970739 7.986596 2.304866 7.760597 7.291221 18 C 5.179657 7.298714 1.376074 6.856900 6.481167 19 C 8.123488 10.249051 6.472282 1.163106 8.961501 20 C 5.543233 7.773829 2.454793 5.390105 6.759361 21 C 6.428074 8.687639 3.724291 4.831488 7.607589 22 C 7.140873 9.393444 4.867671 3.508738 8.206859 23 C 7.074986 9.270471 5.075589 2.592413 8.036619 24 C 6.278039 8.416167 4.238679 3.510313 7.233278 25 C 5.461783 7.628859 2.857956 4.833287 6.554302 26 C 3.973128 4.237700 4.397291 11.261239 4.555883 27 C 4.306036 4.256416 5.162085 11.415146 4.607972 28 C 5.374683 4.788533 6.517170 12.725481 5.426400 29 C 6.075616 5.274470 7.189313 13.820899 6.123911 30 C 5.844869 5.255019 6.664907 13.702743 6.084070 31 C 4.863507 4.757729 5.332415 12.488345 5.351306 32 H 2.100195 2.150191 6.305848 9.492909 1.081520 33 H 3.231397 2.149503 6.096882 12.160632 3.145877 34 H 3.215204 4.952777 1.886205 8.089023 4.320763 35 H 5.083466 6.093350 3.317979 10.926396 6.121088 36 H 6.833207 8.878443 3.348576 7.721189 8.143094 37 H 6.789411 9.014240 4.065531 5.637402 8.000953 38 H 7.960834 10.200391 5.828474 3.488160 8.998078 39 H 6.553221 8.562884 4.881163 3.491555 7.378130 40 H 5.082627 7.124890 2.510167 5.649856 6.142057 41 H 4.087133 4.311836 4.908375 10.601513 4.392296 42 H 7.014011 5.981915 8.265830 14.819541 6.933752 43 H 6.649476 5.951445 7.426411 14.619588 6.870482 44 H 3.259904 3.972065 4.056100 10.893668 4.124779 45 H 2.518596 4.198820 2.740973 9.136068 3.755715 46 H 5.583565 6.837720 2.961517 9.584260 6.563032 47 H 6.612394 7.834052 3.474206 10.542284 7.678918 48 H 6.031915 6.810608 4.159315 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319490 1.554332 0.000000 14 C 4.742927 2.545998 1.563065 0.000000 15 C 5.808401 3.914122 2.553026 1.532970 0.000000 16 C 5.410383 2.952546 2.505984 1.501772 2.481234 17 C 7.157794 4.731253 4.782369 3.914767 4.693067 18 C 6.607512 4.329359 4.228264 3.662576 4.347080 19 C 10.255321 8.881935 8.854906 8.891195 9.230875 20 C 7.302623 5.296242 5.227625 4.916970 5.465819 21 C 8.277837 6.320331 6.464073 6.130415 6.765713 22 C 9.145698 7.396454 7.525171 7.324783 7.873887 23 C 9.144784 7.595420 7.558365 7.516200 7.905342 24 C 8.270942 6.769317 6.535589 6.570651 6.833236 25 C 7.307328 5.578834 5.286439 5.210642 5.525608 26 C 3.187477 2.502485 1.520228 2.534754 3.002501 27 C 3.545120 3.557050 2.528892 3.632019 3.689358 28 C 4.178245 4.690030 3.804089 4.784898 4.700315 29 C 4.499367 5.047050 4.346428 5.135890 5.141425 30 C 4.216906 4.365988 3.844300 4.425986 4.669967 31 C 3.567975 3.092201 2.557179 3.118705 3.627761 32 H 3.129982 4.451030 5.157889 6.590126 7.546893 33 H 1.080694 2.850101 3.517549 4.804591 5.818210 34 H 4.332328 2.655347 1.921438 2.481888 3.060534 35 H 4.873923 2.747860 2.170432 1.093238 2.158749 36 H 8.077289 5.684917 5.841269 4.953399 5.698786 37 H 8.520554 6.465053 6.754751 6.299445 7.054210 38 H 9.978377 8.251590 8.485386 8.259172 8.860075 39 H 8.524621 7.238963 6.883337 7.046526 7.167094 40 H 6.771482 5.112158 4.579698 4.582258 4.737730 41 H 3.838554 3.799116 2.721612 3.875422 3.839127 42 H 5.323753 6.092049 5.430716 6.189906 6.113281 43 H 4.887067 5.048850 4.694347 5.099588 5.383615 44 H 2.735374 1.090693 2.193076 2.816793 4.230338 45 H 3.311382 1.091217 2.181998 2.749841 4.184984 46 H 5.975592 4.208213 2.769950 2.165636 1.092299 47 H 6.773519 4.713260 3.507865 2.173174 1.093052 48 H 5.768961 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693800 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717160 3.032711 2.500882 3.717197 1.402933 22 C 5.972017 4.410611 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429307 2.797695 24 C 5.531575 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760214 2.481729 3.718162 1.402675 26 C 3.850569 6.217695 5.717802 10.209229 6.708569 27 C 4.869855 7.216869 6.520713 10.430584 7.315173 28 C 6.130310 8.517756 7.879995 11.763738 8.699988 29 C 6.577019 8.976497 8.526252 12.819070 9.499196 30 C 5.863993 8.199387 7.934068 12.647958 9.046600 31 C 4.512834 6.827468 6.574175 11.411025 7.713877 32 H 6.739378 7.894330 6.994683 8.745335 7.059657 33 H 5.679146 7.568732 7.151874 11.172783 7.997383 34 H 2.424750 4.144307 3.120732 7.025997 3.715786 35 H 2.120861 4.271106 4.331743 9.782497 5.693998 36 H 3.492115 1.080991 2.214943 6.611386 2.941648 37 H 4.824656 2.747347 2.727752 4.584866 2.162750 38 H 6.863154 5.078819 4.648896 2.671865 3.409189 39 H 6.174698 5.882291 4.631281 2.673335 3.409523 40 H 3.765050 4.026052 2.680510 4.594611 2.152365 41 H 4.890858 7.114605 6.242682 9.660333 6.848280 42 H 7.645019 10.048103 9.606401 13.834813 10.572078 43 H 6.508521 8.761328 8.637670 13.546558 9.826085 44 H 3.365432 5.085544 4.956775 9.801678 6.065381 45 H 2.553878 3.867091 3.481364 8.045465 4.411945 46 H 2.756372 4.800555 4.171950 8.521965 5.053763 47 H 2.703923 4.534176 4.422462 9.434048 5.598213 48 H 3.435145 5.727658 5.398547 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970804 9.003481 8.954987 7.855390 6.654570 27 C 8.633082 9.528073 9.278427 8.067599 6.997932 28 C 10.019404 10.912673 10.638102 9.406794 8.363906 29 C 10.783255 11.777624 11.630055 10.452822 9.326665 30 C 10.267827 11.365263 11.381505 10.296966 9.078101 31 C 8.911582 10.035410 10.113939 9.080396 7.826855 32 H 7.815074 8.242736 7.965920 7.218369 6.735198 33 H 9.003869 9.957562 10.011642 9.117058 8.071508 34 H 5.037931 5.927042 5.773606 4.665931 3.477649 35 H 6.797535 8.063918 8.384376 7.524865 6.151450 36 H 2.939953 4.261262 5.278524 5.289159 4.289492 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084701 41 H 8.182403 8.961115 8.579666 7.317735 6.351695 42 H 11.861990 12.843998 12.667140 11.470227 10.367487 43 H 11.001624 12.151921 12.251219 11.211995 9.959641 44 H 7.011089 8.165909 8.486417 7.727005 6.498533 45 H 5.331049 6.429773 6.739302 6.040856 4.858958 46 H 6.418155 7.396988 7.259364 6.092524 4.865243 47 H 6.812539 7.961423 8.093352 7.110583 5.799040 48 H 7.820031 8.912545 8.891835 7.767245 6.490872 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525017 5.434323 6.219967 7.009763 7.080839 33 H 3.016650 3.475615 3.844157 3.842926 3.421594 34 H 3.193085 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007828 5.060247 4.100072 36 H 7.271959 8.292415 9.588928 10.018013 9.196491 37 H 8.273466 9.077565 10.450619 11.100110 10.459783 38 H 9.979042 10.546959 11.932404 12.768478 12.311811 39 H 8.082379 8.108481 9.392263 10.531055 10.517857 40 H 5.845001 6.075976 7.420112 8.429780 8.270144 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733365 3.969328 4.898446 4.950046 4.022322 45 H 3.452971 4.466232 5.684617 6.107067 5.411058 46 H 3.330415 3.686625 4.788996 5.494753 5.261219 47 H 4.010462 4.750092 5.682117 6.005815 5.437562 48 H 2.665609 3.207447 3.968764 4.287147 3.890898 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974837 4.161635 0.000000 34 H 4.429262 4.948037 4.905837 0.000000 35 H 2.820244 7.100361 4.729299 3.486570 0.000000 36 H 7.826264 8.696720 8.495401 5.183624 5.218130 37 H 9.080057 8.276733 9.182716 5.566887 6.814261 38 H 10.967382 8.990385 10.795906 6.949329 8.936984 39 H 9.379692 7.271965 9.393581 4.964554 8.061603 40 H 7.076873 6.391811 7.492017 2.708557 5.603821 41 H 3.371056 5.069992 4.050926 3.173844 4.530286 42 H 3.392062 7.770690 4.605255 6.933632 6.069753 43 H 2.137511 7.887335 3.957575 6.553599 4.570693 44 H 2.790855 5.162016 2.696440 3.638412 2.573029 45 H 4.093716 4.605174 3.798238 2.549035 3.051992 46 H 4.262051 7.297026 6.143941 2.625834 3.063587 47 H 4.436292 8.521727 6.748863 3.875792 2.519325 48 H 3.083322 7.767560 5.618440 3.725691 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325197 0.000000 38 H 4.727641 2.463699 0.000000 39 H 6.303100 4.962986 4.305984 0.000000 40 H 4.755961 4.301209 4.962263 2.478831 0.000000 41 H 8.189817 8.738304 10.001020 7.256671 5.387762 42 H 11.086182 12.184655 13.839254 11.506437 9.451086 43 H 9.709752 11.110136 13.067610 11.484881 9.192052 44 H 5.972038 7.013544 8.967425 8.253045 6.073523 45 H 4.766399 5.423614 7.242317 6.626308 4.570912 46 H 5.816774 6.864184 8.428454 6.312140 3.970649 47 H 5.434109 7.013595 8.902056 7.516054 5.117421 48 H 6.732821 8.113098 9.909843 8.021488 5.636998 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946336 4.501837 0.000000 45 H 4.540992 7.162565 6.063696 1.773791 0.000000 46 H 3.524718 6.459271 6.096521 4.759945 4.396382 47 H 4.917929 6.929743 6.018897 4.919119 4.841878 48 H 3.562172 5.192639 4.591938 4.423300 4.742903 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661552 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753097978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209214163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000032 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3027 2458. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000420 -0.000003256 -0.000002261 2 9 -0.000000296 -0.000001528 -0.000000981 3 9 0.000002469 0.000003123 0.000001408 4 8 0.000000682 0.000000759 0.000000272 5 7 -0.000001776 0.000000602 0.000000496 6 7 -0.000002402 0.000002262 0.000002238 7 7 -0.000002977 0.000002457 0.000002270 8 7 0.000000103 -0.000000785 -0.000000729 9 7 -0.000000143 0.000001765 0.000001049 10 6 -0.000002689 0.000001684 0.000002166 11 6 -0.000002825 0.000001738 0.000001873 12 6 -0.000001724 -0.000000868 -0.000000109 13 6 0.000000111 0.000000105 -0.000000242 14 6 0.000000733 -0.000001404 -0.000000980 15 6 0.000002575 -0.000000965 -0.000001169 16 6 0.000000757 -0.000001914 -0.000001185 17 6 -0.000000582 -0.000002691 -0.000001851 18 6 0.000000342 -0.000001813 -0.000001405 19 6 0.000000335 0.000000843 0.000001122 20 6 0.000000030 -0.000000964 -0.000000414 21 6 -0.000000956 -0.000001347 -0.000001016 22 6 -0.000000850 -0.000000706 -0.000000234 23 6 -0.000000312 0.000000581 0.000000257 24 6 0.000000700 0.000000951 0.000000155 25 6 0.000000644 0.000000298 -0.000000001 26 6 0.000000584 0.000000245 0.000000076 27 6 0.000001346 0.000001595 0.000000659 28 6 0.000001590 0.000001856 0.000001297 29 6 0.000001469 0.000001268 0.000000305 30 6 0.000000566 0.000000086 -0.000000133 31 6 0.000000074 -0.000000465 0.000000028 32 1 -0.000003152 0.000003240 0.000002897 33 1 -0.000002332 0.000000916 0.000001224 34 1 0.000000632 0.000000432 0.000000314 35 1 0.000000404 -0.000002009 -0.000001449 36 1 -0.000000806 -0.000003570 -0.000002054 37 1 -0.000001505 -0.000002286 -0.000001153 38 1 -0.000001471 -0.000001123 -0.000000310 39 1 0.000001395 0.000001799 0.000000922 40 1 0.000001329 0.000000614 0.000000178 41 1 0.000001587 0.000002176 0.000000983 42 1 0.000001588 0.000001623 0.000000646 43 1 0.000000253 -0.000000533 -0.000000485 44 1 -0.000001940 -0.000000956 -0.000000316 45 1 -0.000001793 -0.000000656 -0.000000021 46 1 0.000002868 -0.000000353 -0.000000996 47 1 0.000002935 -0.000001979 -0.000002065 48 1 0.000002847 -0.000000849 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000120 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 23 DE= 3.05D-11 DEPred=-2.17D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00249 0.00306 0.00330 0.00449 0.00823 Eigenvalues --- 0.00905 0.01070 0.01343 0.01505 0.01649 Eigenvalues --- 0.01802 0.01894 0.02047 0.02063 0.02124 Eigenvalues --- 0.02133 0.02154 0.02171 0.02177 0.02181 Eigenvalues --- 0.02193 0.02202 0.02206 0.02217 0.02222 Eigenvalues --- 0.02228 0.02243 0.02246 0.02280 0.02423 Eigenvalues --- 0.02478 0.02516 0.02728 0.03259 0.04489 Eigenvalues --- 0.04819 0.04823 0.05166 0.05482 0.05539 Eigenvalues --- 0.05643 0.05916 0.06208 0.06644 0.06828 Eigenvalues --- 0.07570 0.08413 0.08462 0.09478 0.12444 Eigenvalues --- 0.14758 0.15523 0.15726 0.15898 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16028 0.16038 0.16143 0.16703 0.18041 Eigenvalues --- 0.19242 0.19297 0.20769 0.22050 0.22137 Eigenvalues --- 0.22691 0.22950 0.23356 0.23544 0.23922 Eigenvalues --- 0.24193 0.24659 0.24920 0.24974 0.25018 Eigenvalues --- 0.25075 0.25389 0.25846 0.25964 0.26337 Eigenvalues --- 0.28107 0.29181 0.30202 0.30385 0.30874 Eigenvalues --- 0.31454 0.33297 0.34429 0.34476 0.34530 Eigenvalues --- 0.34667 0.34726 0.34939 0.34986 0.35303 Eigenvalues --- 0.35361 0.35389 0.35392 0.35427 0.35455 Eigenvalues --- 0.35730 0.35900 0.35924 0.36468 0.36921 Eigenvalues --- 0.40612 0.41020 0.41838 0.41935 0.42305 Eigenvalues --- 0.43041 0.43678 0.45367 0.45525 0.46315 Eigenvalues --- 0.46562 0.46910 0.46998 0.47154 0.47394 Eigenvalues --- 0.47764 0.47857 0.48986 0.50234 0.52194 Eigenvalues --- 0.52427 0.53955 0.54164 0.55826 0.59312 Eigenvalues --- 0.64028 0.67503 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.19464765D-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= 2.49263126D-03 Quartic linear search produced a step of -0.76952. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 -0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 0.00000 3.24174 R3 2.56328 -0.00000 -0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 -0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 -0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 -0.00000 0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 -0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 -0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R17 2.04221 -0.00000 -0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 -0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 -0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 -0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 -0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 -0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 -0.00000 0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 -0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 -0.00000 0.00000 -0.00000 1.56402 A2 1.85306 0.00000 0.00000 -0.00000 0.00000 1.85307 A3 1.91562 -0.00000 -0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 0.00000 2.10983 A5 2.25341 0.00000 -0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 -0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 -0.00000 0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 -0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 -0.00000 0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 -0.00000 0.00000 1.94248 A16 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 -0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 -0.00000 0.00000 1.91772 A22 1.93015 -0.00000 -0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A25 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 -0.00000 -0.00000 -0.00000 1.93896 A28 1.91438 -0.00000 -0.00000 0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 -0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 -0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 -0.00000 0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 -0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 -0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 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0.00000 2.09252 A58 2.09441 0.00000 -0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 -0.00000 0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 -0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 -0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 -0.00000 0.00000 0.00000 2.13694 A68 2.04604 0.00000 0.00000 -0.00000 0.00000 2.04604 A69 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 -0.00000 0.00000 2.07140 A73 2.07682 -0.00000 -0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 A76 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-0.00000 3.14123 D119 -3.14015 0.00000 0.00000 -0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 -0.00000 0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 -0.00000 0.00000 -0.00000 -0.00966 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 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.641063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979332 6.700012 2 9 0 -2.025398 10.793237 2.825095 3 9 0 2.451669 9.492854 0.044065 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086024 11.149279 5.102094 6 7 0 2.097042 10.862109 5.947815 7 7 0 2.723929 12.460364 4.473066 8 7 0 -0.528069 7.361687 6.474257 9 7 0 3.815124 4.275756 11.919164 10 6 0 3.051926 11.675313 5.531688 11 6 0 1.478424 12.094216 4.228381 12 6 0 -0.145748 10.401605 5.140513 13 6 0 -0.086173 9.166725 4.198457 14 6 0 -1.387627 8.317741 4.367628 15 6 0 -1.372940 7.095179 3.442900 16 6 0 -1.517967 7.870660 5.795370 17 6 0 -2.201399 7.295542 8.057924 18 6 0 -0.887283 7.037197 7.762376 19 6 0 3.017749 4.747222 11.215794 20 6 0 0.113349 6.455740 8.663744 21 6 0 -0.088975 6.423697 10.051640 22 6 0 0.858290 5.861474 10.892577 23 6 0 2.036640 5.325514 10.352125 24 6 0 2.254655 5.360327 8.967734 25 6 0 1.298019 5.921784 8.135589 26 6 0 0.055863 9.646920 2.763071 27 6 0 1.196457 9.331179 2.025187 28 6 0 1.340234 9.811707 0.731406 29 6 0 0.380228 10.610021 0.125277 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018660 11.706867 6.015543 33 1 0 0.832307 12.479280 3.452393 34 1 0 0.863561 7.954280 5.347329 35 1 0 -2.244386 8.950296 4.120630 36 1 0 -2.739353 7.102428 8.975450 37 1 0 -0.985518 6.858413 10.482488 38 1 0 0.698642 5.841845 11.965733 39 1 0 3.168200 4.945540 8.554074 40 1 0 1.458392 5.944548 7.063051 41 1 0 1.968575 8.716731 2.471413 42 1 0 0.527758 10.969062 -0.887538 43 1 0 -1.546209 11.552200 0.428219 44 1 0 -0.971801 11.058749 4.865906 45 1 0 -0.284879 10.075114 6.172404 46 1 0 -0.491639 6.482797 3.646403 47 1 0 -2.267368 6.486085 3.597060 48 1 0 -1.343686 7.408178 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409649 3.872007 5.494760 2.820819 0.000000 6 N 5.900393 5.172102 6.070822 3.049357 1.349025 7 N 7.599723 5.296341 5.338192 4.397078 2.190286 8 N 2.553981 5.228185 7.400546 2.733885 4.339813 9 N 9.345938 12.621068 13.042051 8.930291 10.058118 10 C 7.183446 5.820905 5.936114 3.981185 2.079912 11 C 6.562098 3.992309 5.022230 3.733599 1.345459 12 C 4.052533 3.007927 5.791906 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900363 2.440818 3.830926 15 C 3.744947 3.805656 5.650536 2.942636 5.023460 16 C 1.736254 4.197794 7.174053 2.924964 4.243906 17 C 1.715453 6.296614 9.523715 4.946849 5.864756 18 C 2.542175 6.307130 8.760775 4.033852 5.280176 19 C 8.185550 11.506149 12.151091 7.896968 9.060641 20 C 3.980606 7.581421 9.433486 4.692537 5.971662 21 C 4.701472 8.664040 10.771544 6.005369 6.943324 22 C 6.076017 9.885455 11.550584 6.884264 7.844899 23 C 6.760732 10.151470 11.126323 6.686704 7.898274 24 C 6.290505 9.250264 9.836079 5.538526 7.058387 25 C 4.973171 7.935837 8.919429 4.408853 6.047622 26 C 5.252983 2.376876 3.627205 2.355871 2.964682 27 C 6.423211 3.627371 2.350859 2.644756 3.575618 28 C 7.601595 4.083432 1.345136 4.031297 4.577842 29 C 7.845136 3.620721 2.354894 4.943828 5.055458 30 C 6.921914 2.347262 3.613300 4.794861 4.640918 31 C 5.589404 1.356428 4.072390 3.682822 3.634042 32 H 7.972928 6.895239 6.558648 4.701453 3.121802 33 H 6.741811 3.376792 4.812253 4.220650 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603324 6.008390 6.783317 37 H 4.427795 8.671786 11.301116 6.508274 7.186895 38 H 6.778390 10.746532 12.590836 7.903393 8.684956 39 H 7.116039 9.694856 9.675316 5.733490 7.398513 40 H 4.910517 7.321670 7.927373 3.573661 5.574337 41 H 6.562864 4.515395 2.593793 2.245379 3.690077 42 H 8.884021 4.509231 2.597788 5.988425 6.018292 43 H 7.362234 2.559426 4.513481 5.764925 5.379229 44 H 4.116294 2.312028 6.117379 3.363946 2.073313 45 H 3.467060 3.840519 6.736784 2.723479 2.044203 46 H 4.223228 4.648318 5.540789 2.597672 5.136547 47 H 3.519789 4.382469 6.628253 3.930017 5.937655 48 H 4.645533 3.479585 4.927680 3.331681 5.217515 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054770 11.118583 7.617960 0.000000 10 C 1.321463 1.358149 5.684380 9.804884 0.000000 11 C 2.203912 1.321067 5.609528 11.213234 2.085665 12 C 2.427737 3.594303 3.341578 9.958145 3.464169 13 C 3.271240 4.338219 2.938146 9.937354 4.232988 14 C 4.594967 5.837580 2.467948 10.021575 5.686648 15 C 5.701328 6.828674 3.158158 10.330160 6.702246 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970725 7.986579 2.304866 7.760595 7.291206 18 C 5.179651 7.298709 1.376074 6.856900 6.481161 19 C 8.123494 10.249062 6.472281 1.163106 8.961510 20 C 5.543230 7.773829 2.454793 5.390105 6.759360 21 C 6.428029 8.687593 3.724285 4.831488 7.607542 22 C 7.140836 9.393406 4.867667 3.508739 8.206820 23 C 7.074990 9.270479 5.075588 2.592414 8.036626 24 C 6.278086 8.416221 4.238682 3.510313 7.233332 25 C 5.461832 7.628913 2.857961 4.833287 6.554356 26 C 3.973121 4.237703 4.397291 11.261238 4.555876 27 C 4.306020 4.256417 5.162085 11.415144 4.607959 28 C 5.374665 4.788530 6.517170 12.725477 5.426383 29 C 6.075603 5.274464 7.189313 13.820897 6.123896 30 C 5.844860 5.255015 6.664907 13.702743 6.084060 31 C 4.863501 4.757728 5.332415 12.488345 5.351300 32 H 2.100195 2.150191 6.305851 9.492923 1.081520 33 H 3.231397 2.149503 6.096888 12.160642 3.145877 34 H 3.215203 4.952787 1.886205 8.089022 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833191 8.878423 3.348575 7.721185 8.143076 37 H 6.789332 9.014156 4.065521 5.637403 8.000869 38 H 7.960774 10.200326 5.828469 3.488160 8.998012 39 H 6.553301 8.562977 4.881169 3.491554 7.378223 40 H 5.082719 7.124989 2.510177 5.649857 6.142157 41 H 4.087116 4.311839 4.908375 10.601510 4.392281 42 H 7.013996 5.981908 8.265830 14.819539 6.933735 43 H 6.649470 5.951439 7.426412 14.619588 6.870473 44 H 3.259907 3.972061 4.056101 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583560 6.837730 2.961509 9.584248 6.563031 47 H 6.612391 7.834057 3.474206 10.542281 7.678917 48 H 6.031906 6.810611 4.159310 11.274605 6.882050 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319498 1.554331 0.000000 14 C 4.742932 2.545998 1.563066 0.000000 15 C 5.808410 3.914121 2.553025 1.532970 0.000000 16 C 5.410383 2.952542 2.505983 1.501771 2.481234 17 C 7.157777 4.731239 4.782362 3.914766 4.693073 18 C 6.607506 4.329351 4.228260 3.662574 4.347080 19 C 10.255330 8.881937 8.854906 8.891194 9.230869 20 C 7.302622 5.296238 5.227622 4.916969 5.465817 21 C 8.277794 6.320297 6.464052 6.130408 6.765716 22 C 9.145663 7.396427 7.525154 7.324777 7.873888 23 C 9.144789 7.595421 7.558364 7.516198 7.905336 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307375 5.578865 5.286458 5.210646 5.525596 26 C 3.187486 2.502483 1.520228 2.534755 3.002504 27 C 3.545129 3.557046 2.528891 3.632022 3.689364 28 C 4.178251 4.690026 3.804088 4.784901 4.700323 29 C 4.499370 5.047046 4.346427 5.135894 5.141433 30 C 4.216907 4.365986 3.844300 4.425988 4.669972 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157885 6.590125 7.546888 33 H 1.080694 2.850100 3.517562 4.804599 5.818226 34 H 4.332340 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747861 2.170433 1.093238 2.158749 36 H 8.077268 5.684901 5.841262 4.953399 5.698794 37 H 8.520476 6.464993 6.754715 6.299432 7.054216 38 H 9.978318 8.251548 8.485360 8.259163 8.860078 39 H 8.524701 7.239012 6.883367 7.046533 7.167078 40 H 6.771571 5.112218 4.579739 4.582268 4.737709 41 H 3.838565 3.799112 2.721611 3.875425 3.839133 42 H 5.323755 6.092045 5.430716 6.189909 6.113290 43 H 4.887067 5.048849 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975606 4.208214 2.769952 2.165637 1.092299 47 H 6.773527 4.713260 3.507866 2.173174 1.093052 48 H 5.768970 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032715 2.500882 3.717197 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760209 2.481728 3.718162 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869856 7.216867 6.520711 10.430582 7.315170 28 C 6.130311 8.517753 7.879993 11.763735 8.699986 29 C 6.577021 8.976495 8.526250 12.819068 9.499194 30 C 5.863994 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411025 7.713875 32 H 6.739377 7.894318 6.994678 8.745347 7.059657 33 H 5.679147 7.568714 7.151868 11.172792 7.997381 34 H 2.424750 4.144302 3.120729 7.025996 3.715783 35 H 2.120861 4.271106 4.331743 9.782497 5.693998 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824648 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026044 2.680509 4.594612 2.152364 41 H 4.890859 7.114603 6.242680 9.660330 6.848278 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365428 5.085530 4.956769 9.801681 6.065378 45 H 2.553875 3.867073 3.481356 8.045469 4.411941 46 H 2.756370 4.800558 4.171946 8.521955 5.053757 47 H 2.703927 4.534190 4.422468 9.434046 5.598216 48 H 3.435145 5.727664 5.398546 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970783 9.003464 8.954985 7.855406 6.654588 27 C 8.633061 9.528055 9.278424 8.067615 6.997950 28 C 10.019383 10.912654 10.638099 9.406809 8.363924 29 C 10.783235 11.777606 11.630053 10.452837 9.326682 30 C 10.267808 11.365246 11.381503 10.296981 9.078118 31 C 8.911562 10.035394 10.113938 9.080411 7.826872 32 H 7.815026 8.242695 7.965928 7.218429 6.735256 33 H 9.003828 9.957529 10.011647 9.117102 8.071553 34 H 5.037912 5.927026 5.773604 4.665947 3.477670 35 H 6.797528 8.063913 8.384376 7.524870 6.151456 36 H 2.939961 4.261266 5.278519 5.289149 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182382 8.961096 8.579663 7.317751 6.351714 42 H 11.861970 12.843980 12.667138 11.470242 10.367504 43 H 11.001606 12.151904 12.251218 11.212011 9.959657 44 H 7.011058 8.165884 8.486418 7.727032 6.498562 45 H 5.331013 6.429746 6.739304 6.040887 4.858992 46 H 6.418154 7.396986 7.259353 6.092507 4.865224 47 H 6.812555 7.961436 8.093351 7.110568 5.799023 48 H 7.820030 8.912543 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219944 7.009743 7.080826 33 H 3.016669 3.475639 3.844179 3.842943 3.421606 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273430 9.077529 10.450583 11.100075 10.459748 38 H 9.979015 10.546930 11.932375 12.768449 12.311784 39 H 8.082408 8.108512 9.392294 10.531085 10.517886 40 H 5.845038 6.076015 7.420150 8.429815 8.270178 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684614 6.107065 5.411057 46 H 3.330422 3.686637 4.789009 5.494766 5.261228 47 H 4.010464 4.750098 5.682124 6.005821 5.437565 48 H 2.665609 3.207450 3.968770 4.287155 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948037 4.905852 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826259 8.696703 8.495378 5.183618 5.218130 37 H 9.080022 8.276649 9.182640 5.566855 6.814248 38 H 10.967356 8.990315 10.795850 6.949306 8.936975 39 H 9.379721 7.272067 9.393656 4.964583 8.061612 40 H 7.076906 6.391915 7.492100 2.708606 5.603832 41 H 3.371056 5.069972 4.050950 3.173844 4.530288 42 H 3.392062 7.770668 4.605270 6.933631 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570695 44 H 2.790852 5.162018 2.696430 3.638413 2.573029 45 H 4.093715 4.605179 3.798234 2.549039 3.051993 46 H 4.262057 7.297022 6.143963 2.625830 3.063587 47 H 4.436292 8.521724 6.748874 3.875792 2.519324 48 H 3.083326 7.767550 5.618458 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478832 0.000000 41 H 8.189814 8.738269 10.000991 7.256704 5.387804 42 H 11.086181 12.184619 13.839225 11.506467 9.451121 43 H 9.709749 11.110101 13.067584 11.484909 9.192083 44 H 5.972023 7.013488 8.967386 8.253091 6.073577 45 H 4.766379 5.423550 7.242275 6.626359 4.570976 46 H 5.816778 6.864188 8.428455 6.312117 3.970620 47 H 5.434126 7.013622 8.902076 7.516028 5.117387 48 H 6.732829 8.113100 9.909842 8.021472 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501834 0.000000 45 H 4.540990 7.162563 6.063695 1.773792 0.000000 46 H 3.524729 6.459285 6.096530 4.759945 4.396382 47 H 4.917935 6.929750 6.018899 4.919118 4.841879 48 H 3.562173 5.192648 4.591945 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755125458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211241610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000032 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1355 726. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000330 -0.000003305 -0.000002153 2 9 -0.000000469 -0.000001532 -0.000000850 3 9 0.000002377 0.000003125 0.000001497 4 8 0.000000709 0.000000783 0.000000488 5 7 -0.000002085 0.000000649 0.000000958 6 7 -0.000002460 0.000001704 0.000001747 7 7 -0.000002935 0.000002309 0.000002268 8 7 0.000000384 -0.000001008 -0.000000826 9 7 -0.000000065 0.000001685 0.000001128 10 6 -0.000002830 0.000002334 0.000002297 11 6 -0.000002547 0.000001468 0.000001578 12 6 -0.000001488 -0.000000378 0.000000051 13 6 0.000000086 -0.000000141 -0.000000145 14 6 0.000000863 -0.000001239 -0.000001116 15 6 0.000002459 -0.000001123 -0.000001349 16 6 0.000000445 -0.000001767 -0.000001202 17 6 -0.000000424 -0.000002796 -0.000001779 18 6 0.000000028 -0.000001668 -0.000001126 19 6 0.000000052 0.000001066 0.000000874 20 6 -0.000000058 -0.000000906 -0.000000609 21 6 -0.000000915 -0.000001454 -0.000000773 22 6 -0.000000976 -0.000000687 -0.000000237 23 6 -0.000000047 0.000000426 0.000000282 24 6 0.000000738 0.000000944 0.000000337 25 6 0.000000719 0.000000354 -0.000000024 26 6 0.000000587 0.000000368 0.000000072 27 6 0.000001295 0.000001547 0.000000707 28 6 0.000001701 0.000001956 0.000000889 29 6 0.000001336 0.000001237 0.000000491 30 6 0.000000574 0.000000052 -0.000000103 31 6 0.000000328 -0.000000425 -0.000000329 32 1 -0.000003195 0.000003188 0.000002928 33 1 -0.000002344 0.000000910 0.000001203 34 1 0.000000645 0.000000496 0.000000168 35 1 0.000000432 -0.000002003 -0.000001450 36 1 -0.000000849 -0.000003534 -0.000002146 37 1 -0.000001508 -0.000002326 -0.000001163 38 1 -0.000001489 -0.000001137 -0.000000352 39 1 0.000001389 0.000001845 0.000000897 40 1 0.000001359 0.000000636 0.000000129 41 1 0.000001623 0.000002148 0.000001023 42 1 0.000001617 0.000001603 0.000000657 43 1 0.000000291 -0.000000557 -0.000000449 44 1 -0.000001942 -0.000001026 -0.000000194 45 1 -0.000001815 -0.000000737 -0.000000052 46 1 0.000002926 -0.000000333 -0.000000966 47 1 0.000002966 -0.000001922 -0.000002019 48 1 0.000002842 -0.000000825 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001480 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 0.000000036 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 24 DE= -4.96D-11 DEPred=-3.64D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00257 0.00307 0.00327 0.00428 0.00826 Eigenvalues --- 0.00905 0.01071 0.01342 0.01502 0.01648 Eigenvalues --- 0.01802 0.01896 0.02047 0.02063 0.02125 Eigenvalues --- 0.02134 0.02156 0.02171 0.02177 0.02177 Eigenvalues --- 0.02193 0.02202 0.02205 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02246 0.02283 0.02422 Eigenvalues --- 0.02479 0.02520 0.02682 0.03261 0.04482 Eigenvalues --- 0.04791 0.04821 0.05161 0.05479 0.05539 Eigenvalues --- 0.05643 0.05923 0.06187 0.06646 0.06832 Eigenvalues --- 0.07620 0.08408 0.08461 0.09464 0.12479 Eigenvalues --- 0.14931 0.15528 0.15747 0.15899 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16027 0.16033 0.16151 0.16717 0.18066 Eigenvalues --- 0.19237 0.19316 0.20668 0.22051 0.22150 Eigenvalues --- 0.22687 0.22952 0.23342 0.23545 0.23919 Eigenvalues --- 0.24224 0.24658 0.24894 0.24975 0.25019 Eigenvalues --- 0.25071 0.25394 0.25844 0.25953 0.26391 Eigenvalues --- 0.28081 0.29168 0.30200 0.30395 0.30881 Eigenvalues --- 0.31364 0.33290 0.34432 0.34468 0.34534 Eigenvalues --- 0.34664 0.34732 0.34926 0.34981 0.35303 Eigenvalues --- 0.35360 0.35388 0.35392 0.35428 0.35461 Eigenvalues --- 0.35735 0.35900 0.35925 0.36464 0.36917 Eigenvalues --- 0.40562 0.41036 0.41813 0.41950 0.42306 Eigenvalues --- 0.43049 0.43738 0.45373 0.45594 0.46296 Eigenvalues --- 0.46463 0.46906 0.46981 0.47147 0.47393 Eigenvalues --- 0.47765 0.47857 0.48971 0.50251 0.52219 Eigenvalues --- 0.52415 0.53854 0.54169 0.55823 0.59309 Eigenvalues --- 0.64084 0.67526 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.88103720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56892870D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 -0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 -0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 -0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 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A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 0.00000 0.00000 -0.00000 -0.00000 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00000 -0.00000 -0.67416 D19 -2.72384 0.00000 0.00000 -0.00000 -0.00000 -2.72385 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00467 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D28 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 0.00000 0.00000 0.00000 0.00000 -3.13843 D30 0.93047 -0.00000 0.00000 -0.00000 -0.00000 0.93046 D31 3.05380 0.00000 0.00000 -0.00000 -0.00000 3.05380 D32 -1.11630 -0.00000 0.00000 -0.00000 -0.00000 -1.11630 D33 3.05354 0.00000 0.00000 -0.00000 -0.00000 3.05353 D34 -1.10631 0.00000 0.00000 -0.00000 -0.00000 -1.10631 D35 1.00677 -0.00000 0.00000 -0.00000 -0.00000 1.00677 D36 -1.13115 -0.00000 0.00000 -0.00000 -0.00000 -1.13115 D37 0.99219 0.00000 0.00000 -0.00000 -0.00000 0.99218 D38 3.10527 -0.00000 0.00000 -0.00000 -0.00000 3.10527 D39 -1.03538 0.00000 0.00000 -0.00000 -0.00000 -1.03538 D40 1.08405 0.00000 0.00000 -0.00000 -0.00000 1.08405 D41 -3.13326 -0.00000 0.00000 -0.00000 -0.00000 -3.13326 D42 3.13197 -0.00000 0.00000 -0.00000 -0.00000 3.13196 D43 -1.03179 -0.00000 0.00000 -0.00000 -0.00000 -1.03179 D44 1.03408 -0.00000 0.00000 -0.00000 -0.00000 1.03408 D45 1.03612 0.00000 0.00000 -0.00000 -0.00000 1.03612 D46 -3.12763 0.00000 0.00000 -0.00000 -0.00000 -3.12763 D47 -1.06176 0.00000 0.00000 -0.00000 -0.00000 -1.06176 D48 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D49 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.03826 0.00000 0.00000 0.00000 0.00000 2.03826 D51 -1.06289 0.00000 0.00000 0.00000 0.00000 -1.06289 D52 -2.14330 -0.00000 0.00000 0.00000 0.00000 -2.14329 D53 1.03873 -0.00000 0.00000 0.00000 0.00000 1.03874 D54 1.00439 -0.00000 0.00000 -0.00000 -0.00000 1.00439 D55 3.10156 -0.00000 0.00000 -0.00000 -0.00000 3.10156 D56 -1.08607 -0.00000 0.00000 -0.00000 -0.00000 -1.08607 D57 -1.11501 0.00000 0.00000 -0.00000 -0.00000 -1.11501 D58 0.98216 0.00000 0.00000 -0.00000 -0.00000 0.98216 D59 3.07771 0.00000 0.00000 -0.00000 -0.00000 3.07771 D60 3.09041 -0.00000 0.00000 -0.00000 -0.00000 3.09041 D61 -1.09560 -0.00000 0.00000 -0.00000 -0.00000 -1.09561 D62 0.99995 -0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33821 -0.00000 0.00000 0.00000 0.00000 2.33821 D64 -0.80416 -0.00000 0.00000 0.00000 0.00000 -0.80416 D65 -1.81086 0.00000 0.00000 0.00000 0.00000 -1.81086 D66 1.32996 0.00000 0.00000 0.00000 0.00000 1.32996 D67 0.27576 0.00000 0.00000 0.00000 0.00000 0.27576 D68 -2.86661 0.00000 0.00000 0.00000 0.00000 -2.86661 D69 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D70 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D71 3.09987 0.00000 0.00000 0.00000 0.00000 3.09987 D72 -0.02914 0.00000 0.00000 0.00000 0.00000 -0.02914 D73 2.85499 0.00000 0.00000 0.00002 0.00002 2.85500 D74 -0.28482 0.00000 0.00000 0.00002 0.00002 -0.28481 D75 -0.29980 0.00000 0.00000 0.00002 0.00002 -0.29979 D76 2.84357 0.00000 0.00000 0.00002 0.00002 2.84359 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.03021 0.00000 0.00000 0.00000 0.00000 -0.03021 D79 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D80 3.10961 0.00000 0.00000 0.00000 0.00000 3.10961 D81 -3.13528 0.00000 0.00000 -0.00000 -0.00000 -3.13528 D82 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D83 0.00806 0.00000 0.00000 -0.00000 -0.00000 0.00806 D84 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 0.00000 0.00000 3.13825 D87 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11443 D88 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D91 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D92 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D93 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D95 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13358 0.00000 0.00000 0.00000 0.00000 -3.13357 D99 3.13807 -0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D101 -3.10258 0.00000 0.00000 -0.00000 -0.00000 -3.10258 D102 0.03111 0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 -0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000011 0.000004 NO Predicted change in Energy=-3.974619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979333 6.700012 2 9 0 -2.025396 10.793241 2.825098 3 9 0 2.451662 9.492845 0.044059 4 8 0 1.048677 8.394974 4.494278 5 7 0 1.086027 11.149276 5.102096 6 7 0 2.097041 10.862108 5.947822 7 7 0 2.723939 12.460353 4.473068 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815127 4.275763 11.919165 10 6 0 3.051930 11.675305 5.531695 11 6 0 1.478434 12.094210 4.228381 12 6 0 -0.145746 10.401605 5.140512 13 6 0 -0.086174 9.166725 4.198456 14 6 0 -1.387629 8.317743 4.367628 15 6 0 -1.372945 7.095181 3.442899 16 6 0 -1.517968 7.870662 5.795370 17 6 0 -2.201400 7.295544 8.057923 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017751 4.747227 11.215795 20 6 0 0.113349 6.455742 8.663743 21 6 0 -0.088983 6.423681 10.051638 22 6 0 0.858282 5.861459 10.892575 23 6 0 2.036642 5.325519 10.352125 24 6 0 2.254666 5.360349 8.967736 25 6 0 1.298028 5.921805 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196453 9.331175 2.025183 28 6 0 1.340229 9.811702 0.731402 29 6 0 0.380224 10.610018 0.125275 30 6 0 -0.763065 10.931694 0.851018 31 6 0 -0.904335 10.449556 2.143190 32 1 0 4.018662 11.706858 6.015553 33 1 0 0.832320 12.479274 3.452390 34 1 0 0.863561 7.954279 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739353 7.102431 8.975450 37 1 0 -0.985535 6.858381 10.482486 38 1 0 0.698627 5.841816 11.965730 39 1 0 3.168218 4.945577 8.554077 40 1 0 1.458408 5.944581 7.063055 41 1 0 1.968571 8.716725 2.471408 42 1 0 0.527753 10.969058 -0.887541 43 1 0 -1.546210 11.552203 0.428220 44 1 0 -0.971798 11.058751 4.865905 45 1 0 -0.284879 10.075114 6.172403 46 1 0 -0.491644 6.482798 3.646399 47 1 0 -2.267373 6.486088 3.597061 48 1 0 -1.343694 7.408180 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494766 2.820819 0.000000 6 N 5.900391 5.172102 6.070837 3.049362 1.349025 7 N 7.599724 5.296344 5.338199 4.397074 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339811 9 N 9.345939 12.621066 13.042052 8.930291 10.058111 10 C 7.183445 5.820906 5.936127 3.981184 2.079912 11 C 6.562101 3.992311 5.022233 3.733596 1.345459 12 C 4.052535 3.007924 5.791908 2.422980 1.441441 13 C 4.016766 2.879627 4.879137 1.403922 2.474092 14 C 2.853277 2.985673 5.900361 2.440818 3.830927 15 C 3.744945 3.805657 5.650533 2.942637 5.023462 16 C 1.736254 4.197794 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864755 18 C 2.542175 6.307129 8.760774 4.033852 5.280173 19 C 8.185551 11.506147 12.151091 7.896968 9.060635 20 C 3.980607 7.581419 9.433486 4.692537 5.971658 21 C 4.701471 8.664043 10.771550 6.005375 6.943333 22 C 6.076017 9.885458 11.550590 6.884269 7.844905 23 C 6.760733 10.151467 11.126324 6.686704 7.898268 24 C 6.290507 9.250257 9.836073 5.538518 7.058369 25 C 4.973172 7.935829 8.919422 4.408844 6.047602 26 C 5.252983 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644757 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794862 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972925 6.895241 6.558665 4.701454 3.121802 33 H 6.741816 3.376795 4.812250 4.220645 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783315 37 H 4.427793 8.671795 11.301127 6.508285 7.186915 38 H 6.778389 10.746538 12.590845 7.903401 8.684969 39 H 7.116041 9.694845 9.675304 5.733478 7.398485 40 H 4.910520 7.321658 7.927359 3.573642 5.574305 41 H 6.562863 4.515394 2.593793 2.245379 3.690082 42 H 8.884020 4.509231 2.597788 5.988426 6.018297 43 H 7.362234 2.559426 4.513481 5.764925 5.379232 44 H 4.116298 2.312025 6.117380 3.363946 2.073313 45 H 3.467060 3.840515 6.736786 2.723480 2.044203 46 H 4.223228 4.648317 5.540784 2.597673 5.136547 47 H 3.519785 4.382471 6.628250 3.930017 5.937655 48 H 4.645530 3.479585 4.927677 3.331684 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406958 6.369985 0.000000 9 N 9.054761 11.118569 7.617960 0.000000 10 C 1.321463 1.358149 5.684375 9.804870 0.000000 11 C 2.203912 1.321067 5.609525 11.213225 2.085665 12 C 2.427737 3.594304 3.341578 9.958142 3.464169 13 C 3.271243 4.338218 2.938145 9.937354 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828674 3.158159 10.330164 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970720 7.986577 2.304866 7.760596 7.291201 18 C 5.179646 7.298704 1.376074 6.856900 6.481155 19 C 8.123485 10.249049 6.472282 1.163106 8.961497 20 C 5.543223 7.773821 2.454793 5.390105 6.759351 21 C 6.428036 8.687600 3.724287 4.831489 7.607548 22 C 7.140840 9.393410 4.867669 3.508739 8.206823 23 C 7.074981 9.270467 5.075589 2.592414 8.036613 24 C 6.278063 8.416194 4.238681 3.510313 7.233304 25 C 5.461808 7.628887 2.857959 4.833288 6.554328 26 C 3.973127 4.237705 4.397290 11.261237 4.555882 27 C 4.306032 4.256420 5.162084 11.415144 4.607968 28 C 5.374678 4.788536 6.517169 12.725478 5.426394 29 C 6.075613 5.274472 7.189312 13.820897 6.123906 30 C 5.844866 5.255021 6.664906 13.702742 6.084068 31 C 4.863506 4.757732 5.332414 12.488344 5.351305 32 H 2.100195 2.150191 6.305845 9.492905 1.081520 33 H 3.231397 2.149503 6.096886 12.160634 3.145877 34 H 3.215204 4.952782 1.886205 8.089021 4.320762 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878420 3.348575 7.721187 8.143070 37 H 6.789350 9.014177 4.065525 5.637403 8.000888 38 H 7.960786 10.200338 5.828471 3.488161 8.998024 39 H 6.553268 8.562936 4.881167 3.491555 7.378181 40 H 5.082683 7.124948 2.510174 5.649857 6.142115 41 H 4.087129 4.311841 4.908374 10.601510 4.392291 42 H 7.014007 5.981916 8.265829 14.819539 6.933746 43 H 6.649475 5.951446 7.426411 14.619587 6.870480 44 H 3.259906 3.972063 4.056102 10.893670 4.124779 45 H 2.518599 4.198820 2.740973 9.136071 3.755718 46 H 5.583564 6.837728 2.961512 9.584254 6.563032 47 H 6.612393 7.834056 3.474206 10.542284 7.678918 48 H 6.031912 6.810613 4.159312 11.274610 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319497 1.554332 0.000000 14 C 4.742933 2.545998 1.563066 0.000000 15 C 5.808411 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505982 1.501771 2.481234 17 C 7.157777 4.731239 4.782362 3.914766 4.693073 18 C 6.607504 4.329351 4.228260 3.662575 4.347081 19 C 10.255321 8.881935 8.854905 8.891195 9.230873 20 C 7.302617 5.296237 5.227621 4.916969 5.465818 21 C 8.277803 6.320306 6.464058 6.130410 6.765716 22 C 9.145669 7.396434 7.525159 7.324779 7.873889 23 C 9.144781 7.595419 7.558363 7.516199 7.905340 24 C 8.270968 6.769334 6.535599 6.570653 6.833229 25 C 7.307354 5.578852 5.286450 5.210645 5.525601 26 C 3.187488 2.502483 1.520228 2.534754 3.002503 27 C 3.545132 3.557048 2.528891 3.632020 3.689362 28 C 4.178255 4.690027 3.804088 4.784900 4.700321 29 C 4.499375 5.047047 4.346427 5.135892 5.141431 30 C 4.216912 4.365986 3.844300 4.425987 4.669971 31 C 3.567983 3.092199 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517560 4.804600 5.818225 34 H 4.332337 2.655349 1.921439 2.481889 3.060532 35 H 4.873928 2.747860 2.170433 1.093238 2.158749 36 H 8.077267 5.684901 5.841262 4.953399 5.698793 37 H 8.520497 6.465011 6.754726 6.299436 7.054214 38 H 9.978331 8.251560 8.485368 8.259166 8.860078 39 H 8.524669 7.238994 6.883356 7.046531 7.167085 40 H 6.771537 5.112196 4.579723 4.582265 4.737718 41 H 3.838567 3.799114 2.721611 3.875424 3.839131 42 H 5.323760 6.092045 5.430716 6.189908 6.113287 43 H 4.887071 5.048848 4.694347 5.099589 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975605 4.208214 2.769952 2.165637 1.092299 47 H 6.773527 4.713260 3.507866 2.173174 1.093052 48 H 5.768971 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209227 6.708566 27 C 4.869855 7.216866 6.520710 10.430582 7.315169 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577019 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199383 7.934065 12.647956 9.046597 31 C 4.512833 6.827463 6.574171 11.411024 7.713874 32 H 6.739374 7.894311 6.994670 8.745330 7.059646 33 H 5.679148 7.568716 7.151867 11.172784 7.997378 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611383 2.941646 37 H 4.824650 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882287 4.631281 2.673335 3.409523 40 H 3.765053 4.026047 2.680509 4.594612 2.152364 41 H 4.890858 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761324 8.637667 13.546556 9.826082 44 H 3.365430 5.085532 4.956770 9.801680 6.065378 45 H 2.553874 3.867073 3.481356 8.045467 4.411940 46 H 2.756371 4.800559 4.171948 8.521960 5.053760 47 H 2.703926 4.534188 4.422467 9.434049 5.598217 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003468 8.954985 7.855399 6.654580 27 C 8.633067 9.528060 9.278424 8.067608 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783240 11.777611 11.630053 10.452831 9.326675 30 C 10.267813 11.365251 11.381502 10.296975 9.078111 31 C 8.911567 10.035397 10.113937 9.080404 7.826864 32 H 7.815031 8.242696 7.965912 7.218397 6.735225 33 H 9.003838 9.957535 10.011641 9.117083 8.071534 34 H 5.037917 5.927031 5.773603 4.665940 3.477661 35 H 6.797530 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261263 5.278521 5.289153 4.289486 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182388 8.961101 8.579663 7.317744 6.351706 42 H 11.861975 12.843985 12.667137 11.470236 10.367497 43 H 11.001610 12.151908 12.251217 11.212004 9.959650 44 H 7.011068 8.165892 8.486417 7.727022 6.498552 45 H 5.331023 6.429754 6.739302 6.040876 4.858979 46 H 6.418155 7.396988 7.259359 6.092514 4.865232 47 H 6.812551 7.961433 8.093353 7.110575 5.799031 48 H 7.820031 8.912544 8.891831 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009755 7.080834 33 H 3.016668 3.475636 3.844177 3.842943 3.421608 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007829 5.060248 4.100073 36 H 7.271953 8.292411 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100085 10.459758 38 H 9.979023 10.546939 11.932384 12.768458 12.311792 39 H 8.082397 8.108500 9.392282 10.531074 10.517875 40 H 5.845024 6.076000 7.420136 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950040 4.022316 45 H 3.452970 4.466231 5.684615 6.107065 5.411056 46 H 3.330419 3.686633 4.789005 5.494762 5.261226 47 H 4.010463 4.750096 5.682122 6.005820 5.437564 48 H 2.665609 3.207449 3.968769 4.287153 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429262 4.948034 4.905848 0.000000 35 H 2.820245 7.100361 4.729305 3.486571 0.000000 36 H 7.826258 8.696696 8.495380 5.183619 5.218129 37 H 9.080032 8.276667 9.182662 5.566865 6.814252 38 H 10.967363 8.990326 10.795864 6.949313 8.936978 39 H 9.379710 7.272021 9.393627 4.964572 8.061609 40 H 7.076893 6.391869 7.492069 2.708587 5.603828 41 H 3.371056 5.069984 4.050946 3.173844 4.530287 42 H 3.392062 7.770682 4.605270 6.933632 6.069755 43 H 2.137511 7.887332 3.957584 6.553600 4.570694 44 H 2.790851 5.162018 2.696433 3.638414 2.573029 45 H 4.093713 4.605177 3.798235 2.549040 3.051990 46 H 4.262056 7.297024 6.143960 2.625832 3.063587 47 H 4.436293 8.521725 6.748875 3.875793 2.519324 48 H 3.083325 7.767555 5.618458 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301208 4.962263 2.478832 0.000000 41 H 8.189814 8.738280 10.001000 7.256692 5.387788 42 H 11.086179 12.184630 13.839233 11.506456 9.451108 43 H 9.709747 11.110111 13.067591 11.484898 9.192071 44 H 5.972024 7.013507 8.967399 8.253075 6.073557 45 H 4.766378 5.423569 7.242288 6.626342 4.570953 46 H 5.816779 6.864187 8.428456 6.312127 3.970632 47 H 5.434124 7.013614 8.902071 7.516039 5.117401 48 H 6.732829 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946329 4.501831 0.000000 45 H 4.540993 7.162563 6.063693 1.773791 0.000000 46 H 3.524725 6.459281 6.096528 4.759946 4.396382 47 H 4.917932 6.929748 6.018899 4.919119 4.841877 48 H 3.562173 5.192645 4.591944 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755410833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211527132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3059 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 2 cycles NFock= 2 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 -0.000000255 -0.000003260 -0.000002086 2 9 -0.000000472 -0.000001536 -0.000000947 3 9 0.000002431 0.000003115 0.000001455 4 8 0.000000704 0.000000899 0.000000364 5 7 -0.000002183 0.000000892 0.000001252 6 7 -0.000002400 0.000001308 0.000001319 7 7 -0.000002840 0.000002543 0.000002464 8 7 0.000000378 -0.000000996 -0.000000745 9 7 -0.000000072 0.000001696 0.000001124 10 6 -0.000002934 0.000002481 0.000002369 11 6 -0.000002505 0.000000960 0.000001377 12 6 -0.000001514 -0.000000361 0.000000182 13 6 0.000000251 -0.000000033 -0.000000133 14 6 0.000000844 -0.000001349 -0.000001075 15 6 0.000002498 -0.000001028 -0.000001326 16 6 0.000000468 -0.000001795 -0.000001239 17 6 -0.000000551 -0.000002869 -0.000001783 18 6 -0.000000010 -0.000001585 -0.000001157 19 6 -0.000000144 0.000001173 0.000000684 20 6 -0.000000039 -0.000000940 -0.000000523 21 6 -0.000000881 -0.000001398 -0.000000728 22 6 -0.000000761 -0.000000781 -0.000000322 23 6 -0.000000046 0.000000419 0.000000353 24 6 0.000000730 0.000000927 0.000000519 25 6 0.000000753 0.000000254 -0.000000015 26 6 0.000000589 0.000000371 0.000000111 27 6 0.000001368 0.000001543 0.000000693 28 6 0.000001612 0.000001986 0.000000942 29 6 0.000001323 0.000001253 0.000000476 30 6 0.000000613 0.000000031 -0.000000096 31 6 0.000000281 -0.000000355 -0.000000338 32 1 -0.000003203 0.000003210 0.000002920 33 1 -0.000002377 0.000000922 0.000001139 34 1 0.000000526 0.000000519 0.000000200 35 1 0.000000416 -0.000002008 -0.000001456 36 1 -0.000000817 -0.000003565 -0.000002174 37 1 -0.000001496 -0.000002300 -0.000001162 38 1 -0.000001490 -0.000001106 -0.000000391 39 1 0.000001337 0.000001838 0.000000896 40 1 0.000001348 0.000000626 0.000000098 41 1 0.000001625 0.000002144 0.000001023 42 1 0.000001608 0.000001598 0.000000673 43 1 0.000000301 -0.000000571 -0.000000455 44 1 -0.000001931 -0.000001047 -0.000000216 45 1 -0.000001813 -0.000000717 -0.000000022 46 1 0.000002934 -0.000000340 -0.000000951 47 1 0.000002949 -0.000001935 -0.000002025 48 1 0.000002845 -0.000000834 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001479 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 0.000000042 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 25 DE= 4.55D-11 DEPred=-3.97D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00317 0.00350 0.00469 0.00825 Eigenvalues --- 0.00908 0.01055 0.01356 0.01496 0.01647 Eigenvalues --- 0.01802 0.01895 0.02046 0.02063 0.02125 Eigenvalues --- 0.02134 0.02154 0.02171 0.02175 0.02179 Eigenvalues --- 0.02193 0.02202 0.02206 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02246 0.02282 0.02415 Eigenvalues --- 0.02481 0.02517 0.02707 0.03260 0.04484 Eigenvalues --- 0.04808 0.04818 0.05163 0.05477 0.05533 Eigenvalues --- 0.05643 0.05918 0.06189 0.06642 0.06850 Eigenvalues --- 0.07523 0.08409 0.08464 0.09448 0.12464 Eigenvalues --- 0.14858 0.15495 0.15726 0.15895 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16029 0.16152 0.16704 0.18138 Eigenvalues --- 0.19222 0.19306 0.20696 0.22049 0.22097 Eigenvalues --- 0.22629 0.22949 0.23342 0.23547 0.23918 Eigenvalues --- 0.24209 0.24650 0.24884 0.24975 0.25019 Eigenvalues --- 0.25073 0.25396 0.25841 0.25937 0.26392 Eigenvalues --- 0.28120 0.29156 0.30199 0.30379 0.30831 Eigenvalues --- 0.31261 0.33296 0.34426 0.34463 0.34528 Eigenvalues --- 0.34659 0.34720 0.34904 0.34978 0.35299 Eigenvalues --- 0.35360 0.35387 0.35396 0.35428 0.35460 Eigenvalues --- 0.35735 0.35904 0.35927 0.36456 0.36926 Eigenvalues --- 0.40303 0.40956 0.41804 0.41934 0.42308 Eigenvalues --- 0.43015 0.43735 0.45373 0.45569 0.46278 Eigenvalues --- 0.46441 0.46905 0.46958 0.47160 0.47392 Eigenvalues --- 0.47758 0.47855 0.48963 0.50300 0.52100 Eigenvalues --- 0.52420 0.53807 0.54169 0.55809 0.59284 Eigenvalues --- 0.64055 0.67529 1.26536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.06351666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51585527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 -0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 -0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 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D121 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000022 0.000004 NO Predicted change in Energy=-1.165542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700013 2 9 0 -2.025399 10.793231 2.825094 3 9 0 2.451675 9.492864 0.044068 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086019 11.149278 5.102096 6 7 0 2.097039 10.862110 5.947815 7 7 0 2.723919 12.460372 4.473072 8 7 0 -0.528069 7.361680 6.474254 9 7 0 3.815122 4.275751 11.919163 10 6 0 3.051919 11.675319 5.531692 11 6 0 1.478416 12.094219 4.228385 12 6 0 -0.145750 10.401600 5.140513 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317736 4.367625 15 6 0 -1.372937 7.095174 3.442896 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037198 7.762375 19 6 0 3.017747 4.747218 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088965 6.423715 10.051641 22 6 0 0.858300 5.861491 10.892578 23 6 0 2.036639 5.325512 10.352124 24 6 0 2.254646 5.360305 8.967731 25 6 0 1.298010 5.921765 8.135586 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025187 28 6 0 1.340238 9.811713 0.731407 29 6 0 0.380231 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018653 11.706877 6.015547 33 1 0 0.832297 12.479283 3.452399 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950291 4.120626 36 1 0 -2.739347 7.102443 8.975454 37 1 0 -0.985500 6.858447 10.482490 38 1 0 0.698659 5.841878 11.965735 39 1 0 3.168183 4.945503 8.554070 40 1 0 1.458376 5.944514 7.063047 41 1 0 1.968579 8.716736 2.471414 42 1 0 0.527762 10.969069 -0.887535 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058742 4.865907 45 1 0 -0.284880 10.075107 6.172404 46 1 0 -0.491636 6.482793 3.646399 47 1 0 -2.267365 6.486079 3.597056 48 1 0 -1.343684 7.408173 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409638 3.872006 5.494758 2.820821 0.000000 6 N 5.900384 5.172101 6.070818 3.049359 1.349024 7 N 7.599713 5.296340 5.338192 4.397084 2.190286 8 N 2.553981 5.228184 7.400548 2.733886 4.339815 9 N 9.345938 12.621067 13.042053 8.930291 10.058120 10 C 7.183437 5.820903 5.936111 3.981189 2.079912 11 C 6.562087 3.992307 5.022230 3.733604 1.345459 12 C 4.052522 3.007926 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403921 2.474091 14 C 2.853278 2.985671 5.900365 2.440818 3.830926 15 C 3.744952 3.805655 5.650541 2.942637 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864745 18 C 2.542175 6.307126 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151092 7.896968 9.060643 20 C 3.980606 7.581418 9.433487 4.692536 5.971659 21 C 4.701472 8.664031 10.771539 6.005362 6.943308 22 C 6.076017 9.885448 11.550579 6.884258 7.844886 23 C 6.760732 10.151468 11.126325 6.686704 7.898274 24 C 6.290505 9.250268 9.836088 5.538532 7.058401 25 C 4.973171 7.935841 8.919437 4.408860 6.047636 26 C 5.252980 2.376875 3.627205 2.355871 2.964681 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601594 4.083432 1.345136 4.031297 4.577840 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972919 6.895238 6.558645 4.701457 3.121802 33 H 6.741798 3.376790 4.812255 4.220655 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263357 6.242250 3.360396 4.109795 36 H 2.452022 7.208229 10.603324 6.008386 6.783303 37 H 4.427795 8.671772 11.301105 6.508261 7.186867 38 H 6.778391 10.746521 12.590827 7.903384 8.684935 39 H 7.116039 9.694864 9.675330 5.733502 7.398538 40 H 4.910516 7.321680 7.927389 3.573678 5.574365 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116280 2.312028 6.117379 3.363946 2.073312 45 H 3.467048 3.840520 6.736783 2.723479 2.044203 46 H 4.223234 4.648317 5.540794 2.597673 5.136548 47 H 3.519797 4.382468 6.628259 3.930017 5.937655 48 H 4.645537 3.479584 4.927686 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369993 0.000000 9 N 9.054774 11.118589 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804891 0.000000 11 C 2.203912 1.321067 5.609531 11.213238 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271240 4.338221 2.938146 9.937354 4.232990 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701329 6.828678 3.158157 10.330160 6.702250 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970716 7.986568 2.304866 7.760595 7.291196 18 C 5.179647 7.298705 1.376074 6.856900 6.481159 19 C 8.123497 10.249067 6.472282 1.163106 8.961516 20 C 5.543228 7.773828 2.454793 5.390105 6.759359 21 C 6.428013 8.687576 3.724284 4.831489 7.607525 22 C 7.140822 9.393393 4.867666 3.508739 8.206806 23 C 7.074992 9.270483 5.075588 2.592414 8.036630 24 C 6.278104 8.416242 4.238683 3.510313 7.233354 25 C 5.461850 7.628933 2.857963 4.833287 6.554377 26 C 3.973119 4.237704 4.397291 11.261238 4.555877 27 C 4.306018 4.256419 5.162086 11.415145 4.607958 28 C 5.374662 4.788530 6.517171 12.725478 5.426381 29 C 6.075599 5.274463 7.189314 13.820898 6.123893 30 C 5.844857 5.255013 6.664907 13.702743 6.084058 31 C 4.863499 4.757728 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305856 9.492931 1.081520 33 H 3.231397 2.149503 6.096890 12.160645 3.145877 34 H 3.215205 4.952792 1.886205 8.089021 4.320770 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833178 8.878407 3.348575 7.721184 8.143062 37 H 6.789303 9.014125 4.065519 5.637404 8.000838 38 H 7.960751 10.200302 5.828468 3.488161 8.997988 39 H 6.553332 8.563013 4.881171 3.491554 7.378260 40 H 5.082754 7.125025 2.510180 5.649857 6.142195 41 H 4.087114 4.311843 4.908376 10.601511 4.392282 42 H 7.013992 5.981906 8.265831 14.819540 6.933731 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893671 4.124778 45 H 2.518601 4.198820 2.740974 9.136071 3.755718 46 H 5.583562 6.837736 2.961508 9.584248 6.563036 47 H 6.612392 7.834060 3.474204 10.542280 7.678920 48 H 6.031908 6.810616 4.159309 11.274605 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157766 4.731228 4.782358 3.914767 4.693078 18 C 6.607501 4.329346 4.228258 3.662574 4.347082 19 C 10.255333 8.881936 8.854906 8.891194 9.230869 20 C 7.302619 5.296234 5.227620 4.916969 5.465818 21 C 8.277778 6.320283 6.464044 6.130406 6.765719 22 C 9.145650 7.396415 7.525147 7.324775 7.873890 23 C 9.144791 7.595419 7.558363 7.516198 7.905337 24 C 8.271005 6.769354 6.535612 6.570656 6.833222 25 C 7.307391 5.578874 5.286464 5.210648 5.525594 26 C 3.187488 2.502483 1.520228 2.534756 3.002505 27 C 3.545131 3.557046 2.528891 3.632023 3.689368 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499369 5.047045 4.346427 5.135894 5.141436 30 C 4.216906 4.365986 3.844300 4.425988 4.669974 31 C 3.567979 3.092200 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590127 7.546892 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332344 2.655349 1.921439 2.481889 3.060530 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077253 5.684888 5.841257 4.953400 5.698800 37 H 8.520447 6.464970 6.754702 6.299428 7.054220 38 H 9.978296 8.251531 8.485351 8.259161 8.860082 39 H 8.524730 7.239028 6.883378 7.046536 7.167074 40 H 6.771602 5.112238 4.579753 4.582272 4.737705 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092044 5.430716 6.189910 6.113293 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869857 7.216865 6.520710 10.430582 7.315170 28 C 6.130312 8.517752 7.879992 11.763736 8.699986 29 C 6.577021 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739378 7.894308 6.994676 8.745354 7.059657 33 H 5.679145 7.568702 7.151863 11.172794 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611380 2.941645 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765057 4.026042 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365424 5.085517 4.956762 9.801680 6.065373 45 H 2.553872 3.867061 3.481349 8.045467 4.411936 46 H 2.756371 4.800564 4.171949 8.521955 5.053758 47 H 2.703927 4.534198 4.422470 9.434045 5.598217 48 H 3.435145 5.727668 5.398548 10.192752 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970776 9.003457 8.954985 7.855412 6.654594 27 C 8.633055 9.528049 9.278425 8.067622 6.997958 28 C 10.019376 10.912649 10.638100 9.406816 8.363931 29 C 10.783228 11.777600 11.630053 10.452844 9.326689 30 C 10.267800 11.365240 11.381503 10.296987 9.078124 31 C 8.911555 10.035387 10.113937 9.080416 7.826877 32 H 7.815010 8.242681 7.965934 7.218454 6.735279 33 H 9.003812 9.957516 10.011648 9.117117 8.071567 34 H 5.037905 5.927021 5.773604 4.665953 3.477676 35 H 6.797526 8.063911 8.384376 7.524872 6.151458 36 H 2.939962 4.261266 5.278518 5.289146 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182376 8.961091 8.579664 7.317759 6.351722 42 H 11.861963 12.843974 12.667138 11.470249 10.367511 43 H 11.001598 12.151898 12.251217 11.212016 9.959663 44 H 7.011043 8.165872 8.486415 7.727039 6.498569 45 H 5.330997 6.429733 6.739301 6.040894 4.859000 46 H 6.418158 7.396989 7.259354 6.092504 4.865222 47 H 6.812561 7.961440 8.093350 7.110562 5.799018 48 H 7.820032 8.912544 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219942 7.009740 7.080823 33 H 3.016672 3.475642 3.844181 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292410 9.588924 10.018008 9.196483 37 H 8.273417 9.077518 10.450571 11.100062 10.459734 38 H 9.979006 10.546921 11.932365 12.768439 12.311774 39 H 8.082420 8.108525 9.392307 10.531097 10.517897 40 H 5.845052 6.076031 7.420165 8.429829 8.270190 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411057 46 H 3.330423 3.686640 4.789013 5.494769 5.261230 47 H 4.010466 4.750102 5.682128 6.005825 5.437567 48 H 2.665612 3.207455 3.968776 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948042 4.905856 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696690 8.495363 5.183616 5.218130 37 H 9.080009 8.276617 9.182612 5.566845 6.814243 38 H 10.967346 8.990290 10.795829 6.949298 8.936973 39 H 9.379731 7.272109 9.393682 4.964593 8.061615 40 H 7.076918 6.391956 7.492127 2.708623 5.603836 41 H 3.371056 5.069973 4.050954 3.173844 4.530289 42 H 3.392062 7.770664 4.605270 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790853 5.162017 2.696429 3.638413 2.573027 45 H 4.093715 4.605179 3.798233 2.549038 3.051993 46 H 4.262058 7.297028 6.143967 2.625830 3.063587 47 H 4.436293 8.521728 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738258 10.000982 7.256718 5.387821 42 H 11.086178 12.184607 13.839215 11.506480 9.451135 43 H 9.709743 11.110088 13.067573 11.484919 9.192095 44 H 5.972008 7.013463 8.967368 8.253105 6.073593 45 H 4.766364 5.423524 7.242256 6.626374 4.570995 46 H 5.816785 6.864193 8.428459 6.312112 3.970614 47 H 5.434136 7.013632 8.902083 7.516019 5.117376 48 H 6.732835 8.113102 9.909844 8.021470 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501834 0.000000 45 H 4.540989 7.162562 6.063695 1.773791 0.000000 46 H 3.524734 6.459288 6.096531 4.759945 4.396381 47 H 4.917939 6.929754 6.018901 4.919116 4.841878 48 H 3.562178 5.192652 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756306832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212422953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000251 -0.000003292 -0.000002144 2 9 -0.000000409 -0.000001530 -0.000000929 3 9 0.000002382 0.000003115 0.000001481 4 8 0.000000726 0.000000866 0.000000373 5 7 -0.000002083 0.000000727 0.000000786 6 7 -0.000002332 0.000001677 0.000001946 7 7 -0.000003035 0.000002219 0.000002169 8 7 0.000000385 -0.000001003 -0.000000890 9 7 -0.000000065 0.000001692 0.000001127 10 6 -0.000002859 0.000002300 0.000002316 11 6 -0.000002533 0.000001599 0.000001582 12 6 -0.000001531 -0.000000462 0.000000025 13 6 0.000000014 -0.000000090 -0.000000133 14 6 0.000000827 -0.000001364 -0.000001060 15 6 0.000002520 -0.000001043 -0.000001324 16 6 0.000000462 -0.000001682 -0.000001251 17 6 -0.000000411 -0.000002852 -0.000001808 18 6 0.000000001 -0.000001633 -0.000000950 19 6 0.000000071 0.000001044 0.000000883 20 6 -0.000000085 -0.000000922 -0.000000669 21 6 -0.000000846 -0.000001399 -0.000000759 22 6 -0.000000957 -0.000000737 -0.000000264 23 6 -0.000000103 0.000000466 0.000000239 24 6 0.000000753 0.000000977 0.000000380 25 6 0.000000671 0.000000280 0.000000020 26 6 0.000000721 0.000000265 0.000000078 27 6 0.000001327 0.000001551 0.000000701 28 6 0.000001660 0.000001942 0.000000986 29 6 0.000001433 0.000001213 0.000000434 30 6 0.000000558 0.000000083 -0.000000138 31 6 0.000000126 -0.000000373 -0.000000180 32 1 -0.000003189 0.000003182 0.000002929 33 1 -0.000002317 0.000000892 0.000001242 34 1 0.000000602 0.000000437 0.000000211 35 1 0.000000425 -0.000002045 -0.000001452 36 1 -0.000000862 -0.000003566 -0.000002144 37 1 -0.000001551 -0.000002334 -0.000001154 38 1 -0.000001502 -0.000001150 -0.000000374 39 1 0.000001380 0.000001869 0.000000899 40 1 0.000001380 0.000000680 0.000000076 41 1 0.000001603 0.000002154 0.000001004 42 1 0.000001603 0.000001605 0.000000653 43 1 0.000000276 -0.000000548 -0.000000460 44 1 -0.000001924 -0.000001012 -0.000000209 45 1 -0.000001794 -0.000000724 -0.000000012 46 1 0.000002921 -0.000000335 -0.000000958 47 1 0.000002964 -0.000001920 -0.000002019 48 1 0.000002848 -0.000000821 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001481 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 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= -6.82D-12 DEPred=-1.17D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00301 0.00328 0.00426 0.00829 Eigenvalues --- 0.00899 0.01061 0.01345 0.01514 0.01649 Eigenvalues --- 0.01802 0.01896 0.02046 0.02064 0.02125 Eigenvalues --- 0.02135 0.02157 0.02171 0.02177 0.02182 Eigenvalues --- 0.02194 0.02203 0.02206 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02248 0.02281 0.02426 Eigenvalues --- 0.02480 0.02519 0.02717 0.03259 0.04486 Eigenvalues --- 0.04790 0.04821 0.05159 0.05482 0.05540 Eigenvalues --- 0.05643 0.05925 0.06182 0.06648 0.06825 Eigenvalues --- 0.07635 0.08407 0.08460 0.09466 0.12489 Eigenvalues --- 0.14970 0.15537 0.15744 0.15897 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16027 0.16030 0.16156 0.16701 0.18157 Eigenvalues --- 0.19253 0.19309 0.20640 0.22051 0.22142 Eigenvalues --- 0.22650 0.22953 0.23341 0.23548 0.23920 Eigenvalues --- 0.24222 0.24661 0.24883 0.24977 0.25020 Eigenvalues --- 0.25073 0.25408 0.25841 0.25937 0.26414 Eigenvalues --- 0.28113 0.29164 0.30197 0.30394 0.30841 Eigenvalues --- 0.31378 0.33298 0.34433 0.34460 0.34534 Eigenvalues --- 0.34672 0.34745 0.34896 0.34986 0.35303 Eigenvalues --- 0.35360 0.35389 0.35397 0.35427 0.35464 Eigenvalues --- 0.35739 0.35897 0.35928 0.36473 0.36922 Eigenvalues --- 0.40515 0.41032 0.41847 0.41981 0.42305 Eigenvalues --- 0.43099 0.43739 0.45373 0.45593 0.46278 Eigenvalues --- 0.46436 0.46902 0.46961 0.47164 0.47406 Eigenvalues --- 0.47763 0.47855 0.48994 0.50367 0.52234 Eigenvalues --- 0.52417 0.53803 0.54171 0.55799 0.59326 Eigenvalues --- 0.64137 0.67527 1.26575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.52062965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58557744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.458213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979333 6.700013 2 9 0 -2.025396 10.793244 2.825098 3 9 0 2.451659 9.492839 0.044058 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086029 11.149278 5.102095 6 7 0 2.097041 10.862112 5.947824 7 7 0 2.723944 12.460349 4.473064 8 7 0 -0.528070 7.361690 6.474258 9 7 0 3.815127 4.275762 11.919164 10 6 0 3.051932 11.675306 5.531694 11 6 0 1.478437 12.094208 4.228378 12 6 0 -0.145745 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387629 8.317745 4.367630 15 6 0 -1.372945 7.095183 3.442901 16 6 0 -1.517968 7.870664 5.795372 17 6 0 -2.201400 7.295543 8.057924 18 6 0 -0.887284 7.037199 7.762377 19 6 0 3.017752 4.747227 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088988 6.423671 10.051638 22 6 0 0.858278 5.861449 10.892575 23 6 0 2.036642 5.325518 10.352125 24 6 0 2.254670 5.360358 8.967737 25 6 0 1.298032 5.921814 8.135592 26 6 0 0.055861 9.646920 2.763071 27 6 0 1.196452 9.331173 2.025183 28 6 0 1.340227 9.811698 0.731401 29 6 0 0.380223 10.610014 0.125274 30 6 0 -0.763066 10.931692 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018664 11.706859 6.015553 33 1 0 0.832325 12.479270 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950302 4.120632 36 1 0 -2.739355 7.102430 8.975450 37 1 0 -0.985543 6.858363 10.482485 38 1 0 0.698619 5.841799 11.965729 39 1 0 3.168226 4.945594 8.554078 40 1 0 1.458416 5.944598 7.063057 41 1 0 1.968569 8.716723 2.471409 42 1 0 0.527752 10.969053 -0.887542 43 1 0 -1.546210 11.552202 0.428219 44 1 0 -0.971797 11.058754 4.865906 45 1 0 -0.284877 10.075117 6.172403 46 1 0 -0.491644 6.482801 3.646400 47 1 0 -2.267373 6.486089 3.597064 48 1 0 -1.343695 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872007 5.494768 2.820818 0.000000 6 N 5.900392 5.172103 6.070842 3.049364 1.349025 7 N 7.599727 5.296344 5.338197 4.397070 2.190286 8 N 2.553981 5.228185 7.400544 2.733885 4.339812 9 N 9.345939 12.621067 13.042051 8.930291 10.058112 10 C 7.183447 5.820907 5.936130 3.981184 2.079912 11 C 6.562104 3.992311 5.022232 3.733593 1.345459 12 C 4.052537 3.007924 5.791909 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474092 14 C 2.853277 2.985673 5.900360 2.440818 3.830927 15 C 3.744944 3.805657 5.650530 2.942637 5.023461 16 C 1.736254 4.197795 7.174050 2.924964 4.243906 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280176 19 C 8.185551 11.506148 12.151090 7.896968 9.060636 20 C 3.980606 7.581421 9.433485 4.692537 5.971660 21 C 4.701471 8.664048 10.771553 6.005379 6.943342 22 C 6.076017 9.885462 11.550592 6.884272 7.844913 23 C 6.760733 10.151469 11.126323 6.686704 7.898269 24 C 6.290507 9.250255 9.836069 5.538515 7.058363 25 C 4.973173 7.935827 8.919417 4.408840 6.047597 26 C 5.252984 2.376876 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601593 4.083432 1.345136 4.031297 4.577849 29 C 7.845135 3.620721 2.354894 4.943828 5.055464 30 C 6.921914 2.347262 3.613300 4.794861 4.640922 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972927 6.895241 6.558669 4.701453 3.121802 33 H 6.741819 3.376795 4.812245 4.220641 2.134196 34 H 4.089756 4.771523 5.745772 0.977842 3.212108 35 H 2.856714 2.263361 6.242247 3.360397 4.109797 36 H 2.452021 7.208237 10.603322 6.008391 6.783319 37 H 4.427793 8.671803 11.301132 6.508291 7.186930 38 H 6.778389 10.746544 12.590849 7.903406 8.684980 39 H 7.116041 9.694841 9.675296 5.733472 7.398474 40 H 4.910520 7.321653 7.927351 3.573634 5.574292 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884020 4.509231 2.597788 5.988425 6.018298 43 H 7.362235 2.559426 4.513481 5.764925 5.379233 44 H 4.116300 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840516 6.736786 2.723479 2.044203 46 H 4.223227 4.648317 5.540779 2.597672 5.136546 47 H 3.519783 4.382472 6.628247 3.930017 5.937655 48 H 4.645529 3.479585 4.927675 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369984 0.000000 9 N 9.054762 11.118568 7.617960 0.000000 10 C 1.321463 1.358149 5.684375 9.804870 0.000000 11 C 2.203912 1.321067 5.609526 11.213225 2.085665 12 C 2.427737 3.594303 3.341579 9.958143 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232989 14 C 4.594969 5.837578 2.467948 10.021575 5.686648 15 C 5.701333 6.828671 3.158159 10.330163 6.702247 16 C 4.694709 6.388077 1.303779 8.880656 5.952210 17 C 5.970723 7.986580 2.304866 7.760596 7.291204 18 C 5.179648 7.298706 1.376074 6.856900 6.481157 19 C 8.123486 10.249048 6.472282 1.163106 8.961497 20 C 5.543225 7.773822 2.454793 5.390105 6.759353 21 C 6.428045 8.687610 3.724288 4.831489 7.607558 22 C 7.140849 9.393419 4.867670 3.508739 8.206832 23 C 7.074983 9.270467 5.075588 2.592414 8.036614 24 C 6.278058 8.416185 4.238680 3.510313 7.233296 25 C 5.461802 7.628878 2.857958 4.833288 6.554320 26 C 3.973130 4.237703 4.397290 11.261237 4.555883 27 C 4.306036 4.256418 5.162083 11.415143 4.607970 28 C 5.374682 4.788535 6.517168 12.725477 5.426397 29 C 6.075616 5.274471 7.189312 13.820896 6.123909 30 C 5.844869 5.255021 6.664906 13.702742 6.084070 31 C 4.863508 4.757732 5.332415 12.488344 5.351306 32 H 2.100195 2.150191 6.305845 9.492905 1.081520 33 H 3.231397 2.149503 6.096886 12.160633 3.145877 34 H 3.215206 4.952779 1.886205 8.089021 4.320763 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833188 8.878424 3.348576 7.721188 8.143074 37 H 6.789365 9.014194 4.065527 5.637403 8.000904 38 H 7.960798 10.200352 5.828472 3.488161 8.998038 39 H 6.553257 8.562921 4.881166 3.491555 7.378167 40 H 5.082669 7.124931 2.510171 5.649857 6.142099 41 H 4.087134 4.311839 4.908373 10.601509 4.392293 42 H 7.014010 5.981916 8.265829 14.819538 6.933749 43 H 6.649477 5.951446 7.426411 14.619587 6.870482 44 H 3.259905 3.972064 4.056103 10.893671 4.124779 45 H 2.518597 4.198820 2.740975 9.136072 3.755717 46 H 5.583565 6.837723 2.961512 9.584254 6.563030 47 H 6.612394 7.834054 3.474204 10.542282 7.678917 48 H 6.031915 6.810610 4.159312 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742932 2.545998 1.563066 0.000000 15 C 5.808409 3.914122 2.553025 1.532970 0.000000 16 C 5.410383 2.952544 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782363 3.914766 4.693072 18 C 6.607506 4.329354 4.228261 3.662575 4.347080 19 C 10.255321 8.881936 8.854905 8.891194 9.230872 20 C 7.302619 5.296239 5.227622 4.916969 5.465817 21 C 8.277813 6.320314 6.464062 6.130411 6.765714 22 C 9.145677 7.396440 7.525162 7.324780 7.873887 23 C 9.144782 7.595420 7.558364 7.516199 7.905339 24 C 8.270961 6.769331 6.535596 6.570652 6.833229 25 C 7.307347 5.578848 5.286447 5.210643 5.525601 26 C 3.187486 2.502484 1.520228 2.534754 3.002502 27 C 3.545130 3.557049 2.528891 3.632019 3.689360 28 C 4.178253 4.690028 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216912 4.365987 3.844300 4.425987 4.669970 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546889 33 H 1.080694 2.850101 3.517557 4.804598 5.818222 34 H 4.332335 2.655350 1.921439 2.481889 3.060531 35 H 4.873928 2.747861 2.170432 1.093238 2.158749 36 H 8.077272 5.684904 5.841263 4.953399 5.698792 37 H 8.520513 6.465023 6.754733 6.299439 7.054213 38 H 9.978344 8.251569 8.485373 8.259168 8.860076 39 H 8.524656 7.238986 6.883351 7.046529 7.167085 40 H 6.771522 5.112186 4.579716 4.582262 4.737719 41 H 3.838564 3.799114 2.721611 3.875423 3.839128 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887072 5.048849 4.694347 5.099589 5.383618 44 H 2.735371 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769951 2.165637 1.092299 47 H 6.773526 4.713260 3.507865 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759861 2.451935 2.424362 25 C 4.147831 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708566 27 C 4.869854 7.216866 6.520710 10.430581 7.315169 28 C 6.130309 8.517753 7.879992 11.763735 8.699985 29 C 6.577019 8.976494 8.526249 12.819067 9.499193 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512833 6.827464 6.574172 11.411024 7.713875 32 H 6.739374 7.894313 6.994672 8.745330 7.059648 33 H 5.679148 7.568720 7.151869 11.172784 7.997380 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331743 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747350 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174699 5.882288 4.631281 2.673335 3.409523 40 H 3.765052 4.026049 2.680509 4.594612 2.152365 41 H 4.890857 7.114601 6.242679 9.660329 6.848277 42 H 7.645020 10.048101 9.606399 13.834810 10.572075 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365431 5.085535 4.956772 9.801681 6.065380 45 H 2.553875 3.867077 3.481358 8.045468 4.411942 46 H 2.756371 4.800558 4.171948 8.521960 5.053759 47 H 2.703925 4.534186 4.422465 9.434047 5.598214 48 H 3.435145 5.727663 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954985 7.855396 6.654577 27 C 8.633070 9.528063 9.278424 8.067604 6.997939 28 C 10.019392 10.912662 10.638098 9.406798 8.363912 29 C 10.783244 11.777614 11.630052 10.452827 9.326672 30 C 10.267817 11.365254 11.381503 10.296972 9.078108 31 C 8.911571 10.035401 10.113938 9.080402 7.826862 32 H 7.815040 8.242705 7.965913 7.218388 6.735216 33 H 9.003846 9.957543 10.011641 9.117076 8.071527 34 H 5.037921 5.927034 5.773604 4.665937 3.477657 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182390 8.961104 8.579662 7.317740 6.351702 42 H 11.861979 12.843988 12.667137 11.470232 10.367493 43 H 11.001615 12.151912 12.251217 11.212001 9.959648 44 H 7.011075 8.165898 8.486418 7.727018 6.498548 45 H 5.331031 6.429760 6.739304 6.040872 4.858975 46 H 6.418154 7.396987 7.259358 6.092515 4.865233 47 H 6.812546 7.961429 8.093351 7.110574 5.799031 48 H 7.820030 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219962 7.009759 7.080837 33 H 3.016664 3.475631 3.844172 3.842939 3.421605 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588924 10.018011 9.196487 37 H 8.273448 9.077546 10.450600 11.100092 10.459765 38 H 9.979028 10.546943 11.932388 12.768463 12.311797 39 H 8.082391 8.108493 9.392275 10.531067 10.517869 40 H 5.845017 6.075992 7.420128 8.429795 8.270159 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466231 5.684616 6.107065 5.411057 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750094 5.682119 6.005818 5.437564 48 H 2.665609 3.207448 3.968766 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948034 4.905846 0.000000 35 H 2.820245 7.100361 4.729305 3.486571 0.000000 36 H 7.826259 8.696699 8.495385 5.183620 5.218130 37 H 9.080040 8.276683 9.182677 5.566871 6.814255 38 H 10.967368 8.990340 10.795876 6.949317 8.936980 39 H 9.379704 7.272005 9.393614 4.964567 8.061607 40 H 7.076887 6.391853 7.492055 2.708579 5.603825 41 H 3.371056 5.069986 4.050941 3.173843 4.530286 42 H 3.392062 7.770685 4.605267 6.933631 6.069755 43 H 2.137511 7.887334 3.957583 6.553600 4.570695 44 H 2.790853 5.162017 2.696436 3.638415 2.573030 45 H 4.093714 4.605176 3.798236 2.549040 3.051991 46 H 4.262054 7.297022 6.143955 2.625831 3.063587 47 H 4.436293 8.521724 6.748872 3.875791 2.519324 48 H 3.083324 7.767556 5.618453 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738285 10.001004 7.256684 5.387779 42 H 11.086180 12.184637 13.839238 11.506449 9.451101 43 H 9.709749 11.110119 13.067597 11.484893 9.192065 44 H 5.972028 7.013518 8.967407 8.253068 6.073549 45 H 4.766382 5.423582 7.242297 6.626334 4.570943 46 H 5.816779 6.864186 8.428454 6.312128 3.970634 47 H 5.434121 7.013608 8.902065 7.516040 5.117404 48 H 6.732827 8.113099 9.909842 8.021479 5.636989 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501833 0.000000 45 H 4.540992 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459277 6.096526 4.759946 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841877 48 H 3.562171 5.192643 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754875098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210991402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 726. 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 4.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000278 -0.000003255 -0.000002044 2 9 -0.000000388 -0.000001581 -0.000000940 3 9 0.000002511 0.000003092 0.000001414 4 8 0.000000735 0.000000854 0.000000369 5 7 -0.000002345 0.000001212 0.000001193 6 7 -0.000002340 0.000001183 0.000001277 7 7 -0.000003040 0.000002799 0.000002558 8 7 0.000000527 -0.000001029 -0.000000477 9 7 -0.000000101 0.000001721 0.000001098 10 6 -0.000002838 0.000002377 0.000002337 11 6 -0.000002304 0.000000634 0.000001321 12 6 -0.000001555 -0.000000466 0.000000166 13 6 0.000000424 0.000000091 -0.000000108 14 6 0.000000887 -0.000001347 -0.000001107 15 6 0.000002507 -0.000001058 -0.000001303 16 6 0.000000234 -0.000001791 -0.000001344 17 6 -0.000000388 -0.000002850 -0.000001928 18 6 -0.000000167 -0.000001668 -0.000001074 19 6 0.000000186 0.000000960 0.000000972 20 6 -0.000000042 -0.000000890 -0.000000514 21 6 -0.000000900 -0.000001394 -0.000000897 22 6 -0.000000876 -0.000000689 -0.000000267 23 6 -0.000000260 0.000000545 0.000000257 24 6 0.000000722 0.000000922 0.000000263 25 6 0.000000707 0.000000278 0.000000045 26 6 0.000000333 0.000000479 0.000000135 27 6 0.000001479 0.000001508 0.000000657 28 6 0.000001496 0.000002069 0.000000897 29 6 0.000001186 0.000001298 0.000000537 30 6 0.000000744 -0.000000055 -0.000000058 31 6 0.000000245 -0.000000265 -0.000000456 32 1 -0.000003176 0.000003237 0.000002931 33 1 -0.000002357 0.000000896 0.000001174 34 1 0.000000509 0.000000515 0.000000270 35 1 0.000000363 -0.000001950 -0.000001459 36 1 -0.000000742 -0.000003538 -0.000002239 37 1 -0.000001470 -0.000002304 -0.000001163 38 1 -0.000001462 -0.000001128 -0.000000348 39 1 0.000001388 0.000001811 0.000000922 40 1 0.000001350 0.000000610 0.000000122 41 1 0.000001658 0.000002113 0.000001048 42 1 0.000001609 0.000001582 0.000000713 43 1 0.000000342 -0.000000603 -0.000000436 44 1 -0.000001959 -0.000001045 -0.000000269 45 1 -0.000001847 -0.000000736 0.000000019 46 1 0.000002933 -0.000000352 -0.000000954 47 1 0.000002915 -0.000001962 -0.000002029 48 1 0.000002844 -0.000000827 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001483 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 0.000000073 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= -1.23D-11 DEPred=-1.46D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00248 0.00316 0.00352 0.00468 0.00826 Eigenvalues --- 0.00898 0.01048 0.01375 0.01503 0.01648 Eigenvalues --- 0.01802 0.01897 0.02045 0.02063 0.02125 Eigenvalues --- 0.02135 0.02154 0.02172 0.02176 0.02183 Eigenvalues --- 0.02194 0.02203 0.02208 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02247 0.02282 0.02420 Eigenvalues --- 0.02482 0.02519 0.02808 0.03261 0.04484 Eigenvalues --- 0.04812 0.04819 0.05164 0.05475 0.05534 Eigenvalues --- 0.05643 0.05924 0.06219 0.06641 0.06855 Eigenvalues --- 0.07521 0.08410 0.08463 0.09435 0.12458 Eigenvalues --- 0.14844 0.15497 0.15719 0.15894 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16026 0.16029 0.16155 0.16690 0.18198 Eigenvalues --- 0.19229 0.19311 0.20726 0.22050 0.22105 Eigenvalues --- 0.22635 0.22944 0.23345 0.23546 0.23928 Eigenvalues --- 0.24226 0.24655 0.24881 0.24974 0.25021 Eigenvalues --- 0.25074 0.25374 0.25844 0.25956 0.26418 Eigenvalues --- 0.28124 0.29157 0.30194 0.30379 0.30804 Eigenvalues --- 0.31190 0.33299 0.34427 0.34460 0.34531 Eigenvalues --- 0.34664 0.34726 0.34890 0.34968 0.35297 Eigenvalues --- 0.35359 0.35386 0.35398 0.35429 0.35466 Eigenvalues --- 0.35740 0.35894 0.35932 0.36455 0.36930 Eigenvalues --- 0.40352 0.41111 0.41837 0.41930 0.42300 Eigenvalues --- 0.43026 0.43771 0.45371 0.45561 0.46181 Eigenvalues --- 0.46400 0.46904 0.46959 0.47164 0.47394 Eigenvalues --- 0.47778 0.47856 0.48945 0.50382 0.52207 Eigenvalues --- 0.52397 0.53744 0.54183 0.55790 0.59287 Eigenvalues --- 0.63998 0.67521 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.06632636D-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= 2.47747332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 -0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.342387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.979342 6.700014 2 9 0 -2.025398 10.793231 2.825095 3 9 0 2.451674 9.492864 0.044066 4 8 0 1.048681 8.394974 4.494280 5 7 0 1.086019 11.149279 5.102094 6 7 0 2.097039 10.862113 5.947814 7 7 0 2.723915 12.460377 4.473071 8 7 0 -0.528069 7.361680 6.474254 9 7 0 3.815119 4.275745 11.919164 10 6 0 3.051918 11.675325 5.531690 11 6 0 1.478414 12.094221 4.228384 12 6 0 -0.145749 10.401600 5.140513 13 6 0 -0.086171 9.166721 4.198456 14 6 0 -1.387625 8.317736 4.367625 15 6 0 -1.372935 7.095173 3.442897 16 6 0 -1.517965 7.870656 5.795367 17 6 0 -2.201394 7.295554 8.057926 18 6 0 -0.887280 7.037199 7.762375 19 6 0 3.017745 4.747213 11.215794 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088965 6.423716 10.051641 22 6 0 0.858299 5.861491 10.892579 23 6 0 2.036638 5.325509 10.352125 24 6 0 2.254644 5.360301 8.967731 25 6 0 1.298009 5.921762 8.135587 26 6 0 0.055865 9.646919 2.763071 27 6 0 1.196461 9.331182 2.025187 28 6 0 1.340238 9.811713 0.731407 29 6 0 0.380230 10.610025 0.125279 30 6 0 -0.763063 10.931693 0.851020 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018651 11.706884 6.015545 33 1 0 0.832294 12.479284 3.452397 34 1 0 0.863564 7.954276 5.347328 35 1 0 -2.244383 8.950290 4.120625 36 1 0 -2.739346 7.102449 8.975455 37 1 0 -0.985499 6.858449 10.482490 38 1 0 0.698659 5.841878 11.965736 39 1 0 3.168180 4.945497 8.554070 40 1 0 1.458375 5.944511 7.063047 41 1 0 1.968580 8.716736 2.471413 42 1 0 0.527760 10.969068 -0.887535 43 1 0 -1.546210 11.552199 0.428221 44 1 0 -0.971806 11.058741 4.865908 45 1 0 -0.284879 10.075107 6.172404 46 1 0 -0.491633 6.482792 3.646400 47 1 0 -2.267363 6.486078 3.597057 48 1 0 -1.343681 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886194 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793553 0.000000 5 N 5.409636 3.872004 5.494759 2.820821 0.000000 6 N 5.900383 5.172099 6.070819 3.049360 1.349025 7 N 7.599710 5.296336 5.338195 4.397086 2.190286 8 N 2.553981 5.228183 7.400549 2.733886 4.339817 9 N 9.345938 12.621067 13.042057 8.930293 10.058126 10 C 7.183435 5.820901 5.936113 3.981191 2.079912 11 C 6.562084 3.992304 5.022231 3.733605 1.345459 12 C 4.052519 3.007925 5.791906 2.422980 1.441441 13 C 4.016760 2.879627 4.879137 1.403922 2.474091 14 C 2.853278 2.985671 5.900364 2.440818 3.830926 15 C 3.744954 3.805656 5.650540 2.942637 5.023462 16 C 1.736254 4.197790 7.174055 2.924964 4.243905 17 C 1.715453 6.296605 9.523716 4.946846 5.864744 18 C 2.542175 6.307125 8.760776 4.033851 5.280172 19 C 8.185550 11.506148 12.151096 7.896969 9.060648 20 C 3.980606 7.581417 9.433489 4.692536 5.971661 21 C 4.701472 8.664029 10.771540 6.005361 6.943310 22 C 6.076017 9.885447 11.550581 6.884258 7.844888 23 C 6.760732 10.151467 11.126328 6.686705 7.898278 24 C 6.290505 9.250268 9.836091 5.538533 7.058406 25 C 4.973170 7.935840 8.919440 4.408861 6.047640 26 C 5.252979 2.376875 3.627205 2.355872 2.964681 27 C 6.423210 3.627370 2.350859 2.644758 3.575617 28 C 7.601593 4.083432 1.345136 4.031299 4.577841 29 C 7.845132 3.620721 2.354894 4.943829 5.055455 30 C 6.921908 2.347262 3.613300 4.794862 4.640914 31 C 5.589397 1.356428 4.072390 3.682822 3.634039 32 H 7.972919 6.895235 6.558648 4.701460 3.121802 33 H 6.741794 3.376786 4.812257 4.220655 2.134195 34 H 4.089754 4.771522 5.745775 0.977842 3.212114 35 H 2.856713 2.263356 6.242249 3.360397 4.109795 36 H 2.452022 7.208225 10.603324 6.008386 6.783301 37 H 4.427795 8.671770 11.301106 6.508261 7.186868 38 H 6.778391 10.746520 12.590829 7.903384 8.684937 39 H 7.116039 9.694865 9.675334 5.733504 7.398544 40 H 4.910516 7.321680 7.927392 3.573680 5.574370 41 H 6.562864 4.515394 2.593794 2.245381 3.690077 42 H 8.884017 4.509231 2.597788 5.988427 6.018288 43 H 7.362227 2.559426 4.513481 5.764925 5.379225 44 H 4.116275 2.312027 6.117380 3.363946 2.073312 45 H 3.467046 3.840519 6.736783 2.723478 2.044203 46 H 4.223236 4.648318 5.540794 2.597673 5.136549 47 H 3.519800 4.382469 6.628258 3.930017 5.937655 48 H 4.645538 3.479586 4.927684 3.331683 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406968 6.369996 0.000000 9 N 9.054781 11.118599 7.617960 0.000000 10 C 1.321463 1.358149 5.684388 9.804901 0.000000 11 C 2.203912 1.321067 5.609532 11.213245 2.085665 12 C 2.427737 3.594304 3.341579 9.958147 3.464169 13 C 3.271240 4.338222 2.938146 9.937356 4.232990 14 C 4.594968 5.837582 2.467947 10.021575 5.686650 15 C 5.701330 6.828679 3.158156 10.330159 6.702251 16 C 4.694711 6.388080 1.303779 8.880656 5.952215 17 C 5.970715 7.986567 2.304866 7.760595 7.291196 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123504 10.249076 6.472282 1.163106 8.961525 20 C 5.543232 7.773832 2.454793 5.390105 6.759364 21 C 6.428016 8.687579 3.724284 4.831489 7.607529 22 C 7.140826 9.393397 4.867666 3.508739 8.206812 23 C 7.074998 9.270490 5.075588 2.592414 8.036638 24 C 6.278111 8.416250 4.238683 3.510313 7.233363 25 C 5.461856 7.628940 2.857962 4.833288 6.554384 26 C 3.973119 4.237704 4.397291 11.261240 4.555877 27 C 4.306018 4.256421 5.162087 11.415147 4.607960 28 C 5.374662 4.788532 6.517172 12.725482 5.426382 29 C 6.075598 5.274463 7.189314 13.820900 6.123893 30 C 5.844855 5.255011 6.664907 13.702744 6.084056 31 C 4.863498 4.757726 5.332415 12.488346 5.351297 32 H 2.100195 2.150191 6.305861 9.492943 1.081520 33 H 3.231397 2.149503 6.096891 12.160651 3.145877 34 H 3.215208 4.952796 1.886206 8.089023 4.320774 35 H 5.083466 6.093350 3.317979 10.926396 6.121088 36 H 6.833177 8.878405 3.348575 7.721184 8.143061 37 H 6.789305 9.014126 4.065519 5.637404 8.000840 38 H 7.960755 10.200306 5.828468 3.488161 8.997993 39 H 6.553340 8.563023 4.881171 3.491554 7.378271 40 H 5.082761 7.125033 2.510180 5.649857 6.142204 41 H 4.087115 4.311846 4.908377 10.601514 4.392285 42 H 7.013991 5.981906 8.265831 14.819543 6.933731 43 H 6.649465 5.951433 7.426411 14.619589 6.870468 44 H 3.259907 3.972060 4.056099 10.893673 4.124778 45 H 2.518601 4.198820 2.740975 9.136073 3.755719 46 H 5.583563 6.837738 2.961507 9.584247 6.563038 47 H 6.612393 7.834061 3.474203 10.542278 7.678921 48 H 6.031908 6.810617 4.159309 11.274604 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742932 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505982 1.501771 2.481235 17 C 7.157764 4.731226 4.782357 3.914766 4.693079 18 C 6.607502 4.329345 4.228258 3.662574 4.347081 19 C 10.255339 8.881938 8.854907 8.891194 9.230868 20 C 7.302622 5.296234 5.227620 4.916969 5.465817 21 C 8.277780 6.320283 6.464044 6.130405 6.765718 22 C 9.145653 7.396416 7.525148 7.324775 7.873889 23 C 9.144796 7.595421 7.558364 7.516198 7.905335 24 C 8.271011 6.769356 6.535612 6.570655 6.833220 25 C 7.307396 5.578876 5.286465 5.210648 5.525592 26 C 3.187487 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689367 28 C 4.178252 4.690026 3.804088 4.784902 4.700327 29 C 4.499368 5.047045 4.346427 5.135894 5.141436 30 C 4.216903 4.365985 3.844300 4.425988 4.669974 31 C 3.567976 3.092199 2.557179 3.118705 3.627765 32 H 3.129982 4.451031 5.157888 6.590128 7.546893 33 H 1.080694 2.850100 3.517563 4.804598 5.818227 34 H 4.332346 2.655350 1.921439 2.481889 3.060530 35 H 4.873923 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684885 5.841256 4.953400 5.698801 37 H 8.520447 6.464969 6.754702 6.299428 7.054220 38 H 9.978299 8.251531 8.485351 8.259161 8.860081 39 H 8.524737 7.239031 6.883379 7.046536 7.167072 40 H 6.771607 5.112240 4.579754 4.582271 4.737703 41 H 3.838570 3.799112 2.721612 3.875427 3.839136 42 H 5.323752 6.092044 5.430716 6.189909 6.113293 43 H 4.887061 5.048847 4.694347 5.099589 5.383621 44 H 2.735367 1.090693 2.193075 2.816789 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217686 5.717797 10.209229 6.708566 27 C 4.869857 7.216865 6.520711 10.430585 7.315171 28 C 6.130312 8.517752 7.879993 11.763739 8.699987 29 C 6.577020 8.976491 8.526249 12.819071 9.499194 30 C 5.863992 8.199378 7.934063 12.647958 9.046596 31 C 4.512832 6.827457 6.574169 11.411026 7.713873 32 H 6.739380 7.894309 6.994680 8.745366 7.059663 33 H 5.679144 7.568699 7.151863 11.172799 7.997380 34 H 2.424750 4.144300 3.120727 7.025997 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824645 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890861 7.114603 6.242681 9.660334 6.848280 42 H 7.645021 10.048098 9.606399 13.834814 10.572076 43 H 6.508519 8.761318 8.637664 13.546558 9.826080 44 H 3.365422 5.085513 4.956760 9.801681 6.065372 45 H 2.553872 3.867058 3.481348 8.045469 4.411936 46 H 2.756371 4.800565 4.171948 8.521953 5.053757 47 H 2.703927 4.534199 4.422470 9.434043 5.598216 48 H 3.435146 5.727669 5.398548 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970776 9.003458 8.954986 7.855413 6.654595 27 C 8.633056 9.528051 9.278427 8.067624 6.997960 28 C 10.019377 10.912650 10.638102 9.406819 8.363933 29 C 10.783228 11.777600 11.630055 10.452846 9.326691 30 C 10.267800 11.365240 11.381503 10.296988 9.078124 31 C 8.911554 10.035387 10.113938 9.080417 7.826878 32 H 7.815014 8.242688 7.965943 7.218465 6.735288 33 H 9.003813 9.957518 10.011652 9.117121 8.071570 34 H 5.037905 5.927021 5.773604 4.665954 3.477677 35 H 6.797526 8.063912 8.384376 7.524872 6.151458 36 H 2.939962 4.261266 5.278518 5.289146 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961093 8.579666 7.317762 6.351725 42 H 11.861963 12.843975 12.667140 11.470251 10.367512 43 H 11.001596 12.151897 12.251217 11.212017 9.959663 44 H 7.011041 8.165871 8.486416 7.727040 6.498570 45 H 5.330997 6.429733 6.739302 6.040896 4.859002 46 H 6.418157 7.396988 7.259352 6.092502 4.865220 47 H 6.812560 7.961439 8.093348 7.110560 5.799016 48 H 7.820032 8.912543 8.891826 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009740 7.080822 33 H 3.016671 3.475643 3.844182 3.842942 3.421603 34 H 3.193086 3.611553 4.998402 5.878471 5.632736 35 H 2.760324 4.046646 5.007830 5.060248 4.100072 36 H 7.271949 8.292409 9.588923 10.018007 9.196481 37 H 8.273417 9.077518 10.450572 11.100061 10.459733 38 H 9.979006 10.546922 11.932367 12.768440 12.311774 39 H 8.082422 8.108528 9.392310 10.531100 10.517899 40 H 5.845054 6.076033 7.420167 8.429831 8.270191 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330424 3.686640 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005824 5.437567 48 H 2.665612 3.207454 3.968775 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429263 4.948046 4.905858 0.000000 35 H 2.820243 7.100361 4.729298 3.486571 0.000000 36 H 7.826252 8.696690 8.495359 5.183616 5.218129 37 H 9.080007 8.276620 9.182612 5.566844 6.814243 38 H 10.967345 8.990296 10.795830 6.949298 8.936973 39 H 9.379732 7.272123 9.393688 4.964595 8.061615 40 H 7.076919 6.391966 7.492131 2.708625 5.603836 41 H 3.371056 5.069976 4.050956 3.173846 4.530288 42 H 3.392062 7.770664 4.605269 6.933633 6.069754 43 H 2.137511 7.887319 3.957575 6.553600 4.570692 44 H 2.790852 5.162017 2.696429 3.638413 2.573026 45 H 4.093715 4.605179 3.798233 2.549038 3.051994 46 H 4.262059 7.297030 6.143967 2.625829 3.063587 47 H 4.436294 8.521730 6.748875 3.875791 2.519324 48 H 3.083328 7.767555 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727652 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738259 10.000984 7.256721 5.387824 42 H 11.086176 12.184606 13.839215 11.506483 9.451137 43 H 9.709740 11.110086 13.067573 11.484921 9.192095 44 H 5.972003 7.013461 8.967367 8.253107 6.073595 45 H 4.766361 5.423523 7.242256 6.626376 4.570996 46 H 5.816787 6.864193 8.428458 6.312110 3.970611 47 H 5.434137 7.013632 8.902082 7.516016 5.117373 48 H 6.732835 8.113102 9.909844 8.021468 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759944 4.396381 47 H 4.917938 6.929753 6.018901 4.919115 4.841878 48 H 3.562177 5.192652 4.591948 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330329 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755498989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211615098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3193 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000266 -0.000003297 -0.000002146 2 9 -0.000000485 -0.000001481 -0.000000957 3 9 0.000002347 0.000003128 0.000001491 4 8 0.000000691 0.000000892 0.000000319 5 7 -0.000002055 0.000000492 0.000000877 6 7 -0.000002392 0.000001860 0.000001906 7 7 -0.000002748 0.000002155 0.000002207 8 7 0.000000229 -0.000000937 -0.000001105 9 7 -0.000000136 0.000001738 0.000001065 10 6 -0.000002918 0.000002292 0.000002274 11 6 -0.000002665 0.000001670 0.000001711 12 6 -0.000001482 -0.000000487 0.000000036 13 6 -0.000000045 -0.000000085 -0.000000156 14 6 0.000000782 -0.000001398 -0.000001015 15 6 0.000002539 -0.000001011 -0.000001299 16 6 0.000000732 -0.000001734 -0.000001160 17 6 -0.000000619 -0.000002844 -0.000001733 18 6 0.000000129 -0.000001561 -0.000001105 19 6 0.000000022 0.000001070 0.000000837 20 6 -0.000000043 -0.000000972 -0.000000579 21 6 -0.000000860 -0.000001407 -0.000000706 22 6 -0.000000862 -0.000000790 -0.000000295 23 6 -0.000000066 0.000000443 0.000000288 24 6 0.000000772 0.000000967 0.000000495 25 6 0.000000700 0.000000279 -0.000000036 26 6 0.000000862 0.000000182 0.000000096 27 6 0.000001268 0.000001576 0.000000717 28 6 0.000001682 0.000001899 0.000001059 29 6 0.000001527 0.000001184 0.000000388 30 6 0.000000512 0.000000126 -0.000000184 31 6 0.000000177 -0.000000436 -0.000000091 32 1 -0.000003218 0.000003181 0.000002900 33 1 -0.000002388 0.000000947 0.000001151 34 1 0.000000593 0.000000464 0.000000178 35 1 0.000000445 -0.000002078 -0.000001440 36 1 -0.000000895 -0.000003587 -0.000002088 37 1 -0.000001553 -0.000002334 -0.000001152 38 1 -0.000001508 -0.000001146 -0.000000383 39 1 0.000001365 0.000001879 0.000000896 40 1 0.000001374 0.000000684 0.000000081 41 1 0.000001582 0.000002171 0.000000995 42 1 0.000001596 0.000001615 0.000000638 43 1 0.000000244 -0.000000524 -0.000000478 44 1 -0.000001908 -0.000001001 -0.000000196 45 1 -0.000001772 -0.000000693 -0.000000049 46 1 0.000002899 -0.000000328 -0.000000966 47 1 0.000002968 -0.000001925 -0.000002028 48 1 0.000002846 -0.000000837 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000066 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= -2.91D-11 DEPred=-2.34D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00289 0.00328 0.00422 0.00832 Eigenvalues --- 0.00897 0.01056 0.01364 0.01520 0.01649 Eigenvalues --- 0.01803 0.01898 0.02046 0.02064 0.02125 Eigenvalues --- 0.02136 0.02158 0.02171 0.02176 0.02184 Eigenvalues --- 0.02195 0.02203 0.02209 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02249 0.02282 0.02429 Eigenvalues --- 0.02481 0.02521 0.02849 0.03262 0.04487 Eigenvalues --- 0.04785 0.04821 0.05160 0.05487 0.05541 Eigenvalues --- 0.05643 0.05923 0.06164 0.06651 0.06833 Eigenvalues --- 0.07670 0.08407 0.08458 0.09476 0.12499 Eigenvalues --- 0.15001 0.15557 0.15742 0.15898 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16025 0.16034 0.16157 0.16714 0.18220 Eigenvalues --- 0.19256 0.19314 0.20663 0.22051 0.22142 Eigenvalues --- 0.22641 0.22950 0.23347 0.23546 0.23923 Eigenvalues --- 0.24251 0.24659 0.24887 0.24983 0.25021 Eigenvalues --- 0.25074 0.25416 0.25844 0.25955 0.26439 Eigenvalues --- 0.28129 0.29164 0.30195 0.30396 0.30821 Eigenvalues --- 0.31526 0.33306 0.34431 0.34461 0.34533 Eigenvalues --- 0.34669 0.34750 0.34881 0.35003 0.35302 Eigenvalues --- 0.35360 0.35393 0.35403 0.35428 0.35468 Eigenvalues --- 0.35744 0.35902 0.35935 0.36478 0.36931 Eigenvalues --- 0.40464 0.41140 0.41835 0.41987 0.42308 Eigenvalues --- 0.43186 0.43729 0.45374 0.45615 0.46255 Eigenvalues --- 0.46419 0.46904 0.46957 0.47168 0.47412 Eigenvalues --- 0.47798 0.47855 0.49069 0.50477 0.52203 Eigenvalues --- 0.52409 0.53751 0.54184 0.55798 0.59338 Eigenvalues --- 0.64251 0.67548 1.26670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.57758159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59772371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 -0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 -0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 -0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 -0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 -0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00919 -0.00000 0.00000 -0.00001 -0.00001 0.00918 D9 3.05969 -0.00000 0.00000 -0.00001 -0.00001 3.05968 D10 -0.01108 0.00000 0.00000 0.00001 0.00001 -0.01107 D11 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00001 0.00001 -3.05188 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56540 -0.00000 0.00000 -0.00001 -0.00001 -1.56542 D15 2.57800 -0.00000 0.00000 -0.00002 -0.00002 2.57798 D16 0.52831 -0.00000 0.00000 -0.00002 -0.00002 0.52829 D17 1.46563 0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00002 -0.00002 -0.67417 D19 -2.72384 0.00000 0.00000 -0.00002 -0.00002 -2.72386 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12919 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00001 -0.00001 0.00752 D25 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00001 0.00001 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 -0.00000 0.00000 0.00000 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-0.00000 0.00063 D121 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.477413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979331 6.700013 2 9 0 -2.025396 10.793247 2.825097 3 9 0 2.451655 9.492833 0.044056 4 8 0 1.048676 8.394977 4.494278 5 7 0 1.086031 11.149276 5.102096 6 7 0 2.097040 10.862110 5.947830 7 7 0 2.723953 12.460340 4.473065 8 7 0 -0.528071 7.361692 6.474258 9 7 0 3.815130 4.275768 11.919164 10 6 0 3.051935 11.675300 5.531700 11 6 0 1.478445 12.094203 4.228377 12 6 0 -0.145744 10.401609 5.140512 13 6 0 -0.086175 9.166728 4.198457 14 6 0 -1.387631 8.317747 4.367630 15 6 0 -1.372948 7.095186 3.442900 16 6 0 -1.517969 7.870665 5.795372 17 6 0 -2.201402 7.295540 8.057924 18 6 0 -0.887284 7.037199 7.762377 19 6 0 3.017754 4.747232 11.215794 20 6 0 0.113349 6.455743 8.663744 21 6 0 -0.088993 6.423661 10.051637 22 6 0 0.858273 5.861440 10.892574 23 6 0 2.036644 5.325522 10.352125 24 6 0 2.254677 5.360373 8.967737 25 6 0 1.298038 5.921827 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196449 9.331171 2.025182 28 6 0 1.340225 9.811695 0.731399 29 6 0 0.380221 10.610012 0.125272 30 6 0 -0.763067 10.931692 0.851016 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018665 11.706851 6.015562 33 1 0 0.832337 12.479264 3.452380 34 1 0 0.863559 7.954282 5.347328 35 1 0 -2.244388 8.950305 4.120634 36 1 0 -2.739357 7.102426 8.975449 37 1 0 -0.985553 6.858343 10.482484 38 1 0 0.698610 5.841781 11.965727 39 1 0 3.168238 4.945618 8.554080 40 1 0 1.458426 5.944619 7.063058 41 1 0 1.968566 8.716720 2.471407 42 1 0 0.527750 10.969049 -0.887545 43 1 0 -1.546211 11.552203 0.428218 44 1 0 -0.971795 11.058757 4.865906 45 1 0 -0.284878 10.075118 6.172403 46 1 0 -0.491646 6.482804 3.646399 47 1 0 -2.267376 6.486092 3.597065 48 1 0 -1.343700 7.408185 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886210 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793550 0.000000 5 N 5.409655 3.872010 5.494771 2.820815 0.000000 6 N 5.900392 5.172106 6.070851 3.049365 1.349025 7 N 7.599730 5.296348 5.338199 4.397064 2.190286 8 N 2.553981 5.228186 7.400543 2.733885 4.339809 9 N 9.345939 12.621067 13.042049 8.930291 10.058107 10 C 7.183447 5.820910 5.936138 3.981181 2.079912 11 C 6.562108 3.992315 5.022231 3.733587 1.345459 12 C 4.052541 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985674 5.900359 2.440818 3.830927 15 C 3.744943 3.805658 5.650527 2.942638 5.023461 16 C 1.736254 4.197797 7.174049 2.924964 4.243906 17 C 1.715453 6.296618 9.523713 4.946851 5.864760 18 C 2.542175 6.307133 8.760773 4.033853 5.280175 19 C 8.185551 11.506149 12.151088 7.896967 9.060630 20 C 3.980607 7.581422 9.433484 4.692538 5.971658 21 C 4.701471 8.664053 10.771555 6.005382 6.943348 22 C 6.076016 9.885466 11.550594 6.884275 7.844916 23 C 6.760733 10.151470 11.126321 6.686704 7.898264 24 C 6.290507 9.250253 9.836063 5.538511 7.058351 25 C 4.973173 7.935825 8.919411 4.408835 6.047584 26 C 5.252985 2.376876 3.627205 2.355870 2.964687 27 C 6.423211 3.627371 2.350859 2.644755 3.575626 28 C 7.601594 4.083432 1.345136 4.031296 4.577853 29 C 7.845136 3.620722 2.354894 4.943827 5.055468 30 C 6.921916 2.347262 3.613300 4.794861 4.640926 31 C 5.589407 1.356428 4.072390 3.682822 3.634048 32 H 7.972926 6.895245 6.558680 4.701451 3.121802 33 H 6.741825 3.376799 4.812238 4.220634 2.134196 34 H 4.089757 4.771523 5.745771 0.977842 3.212105 35 H 2.856714 2.263362 6.242247 3.360397 4.109797 36 H 2.452020 7.208240 10.603322 6.008391 6.783321 37 H 4.427793 8.671811 11.301138 6.508298 7.186942 38 H 6.778389 10.746550 12.590853 7.903411 8.684988 39 H 7.116042 9.694836 9.675287 5.733464 7.398456 40 H 4.910522 7.321648 7.927341 3.573623 5.574272 41 H 6.562862 4.515395 2.593793 2.245378 3.690084 42 H 8.884021 4.509232 2.597788 5.988424 6.018302 43 H 7.362237 2.559426 4.513481 5.764924 5.379237 44 H 4.116306 2.312027 6.117382 3.363946 2.073313 45 H 3.467066 3.840516 6.736788 2.723479 2.044202 46 H 4.223226 4.648317 5.540774 2.597672 5.136544 47 H 3.519780 4.382474 6.628245 3.930017 5.937655 48 H 4.645527 3.479585 4.927673 3.331687 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406956 6.369979 0.000000 9 N 9.054754 11.118555 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804858 0.000000 11 C 2.203912 1.321067 5.609523 11.213217 2.085665 12 C 2.427736 3.594303 3.341579 9.958142 3.464169 13 C 3.271247 4.338214 2.938145 9.937354 4.232990 14 C 4.594969 5.837577 2.467948 10.021576 5.686647 15 C 5.701334 6.828669 3.158160 10.330166 6.702247 16 C 4.694707 6.388075 1.303779 8.880657 5.952208 17 C 5.970721 7.986581 2.304866 7.760597 7.291203 18 C 5.179644 7.298703 1.376074 6.856901 6.481153 19 C 8.123478 10.249036 6.472283 1.163106 8.961485 20 C 5.543220 7.773816 2.454793 5.390106 6.759346 21 C 6.428048 8.687613 3.724290 4.831489 7.607560 22 C 7.140849 9.393419 4.867671 3.508739 8.206831 23 C 7.074975 9.270456 5.075589 2.592414 8.036603 24 C 6.278042 8.416165 4.238679 3.510314 7.233275 25 C 5.461786 7.628859 2.857957 4.833288 6.554301 26 C 3.973135 4.237703 4.397290 11.261237 4.555886 27 C 4.306043 4.256418 5.162082 11.415142 4.607975 28 C 5.374690 4.788537 6.517167 12.725476 5.426404 29 C 6.075624 5.274476 7.189312 13.820895 6.123917 30 C 5.844875 5.255027 6.664906 13.702741 6.084077 31 C 4.863512 4.757735 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305840 9.492889 1.081520 33 H 3.231397 2.149503 6.096884 12.160626 3.145877 34 H 3.215205 4.952773 1.886205 8.089021 4.320758 35 H 5.083467 6.093354 3.317979 10.926396 6.121089 36 H 6.833186 8.878426 3.348576 7.721189 8.143073 37 H 6.789375 9.014206 4.065529 5.637403 8.000915 38 H 7.960803 10.200358 5.828474 3.488161 8.998042 39 H 6.553235 8.562892 4.881165 3.491556 7.378138 40 H 5.082645 7.124903 2.510169 5.649857 6.142070 41 H 4.087141 4.311836 4.908371 10.601508 4.392297 42 H 7.014019 5.981922 8.265829 14.819537 6.933758 43 H 6.649483 5.951453 7.426412 14.619587 6.870489 44 H 3.259904 3.972066 4.056104 10.893670 4.124779 45 H 2.518595 4.198820 2.740974 9.136071 3.755715 46 H 5.583566 6.837718 2.961513 9.584257 6.563028 47 H 6.612394 7.834052 3.474204 10.542284 7.678916 48 H 6.031918 6.810610 4.159313 11.274612 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410383 2.952545 2.505983 1.501771 2.481234 17 C 7.157783 4.731245 4.782365 3.914767 4.693071 18 C 6.607505 4.329355 4.228262 3.662575 4.347080 19 C 10.255313 8.881935 8.854905 8.891195 9.230874 20 C 7.302615 5.296240 5.227622 4.916970 5.465818 21 C 8.277818 6.320320 6.464066 6.130413 6.765714 22 C 9.145680 7.396445 7.525165 7.324781 7.873888 23 C 9.144775 7.595419 7.558363 7.516199 7.905341 24 C 8.270945 6.769324 6.535592 6.570651 6.833232 25 C 7.307332 5.578841 5.286442 5.210643 5.525604 26 C 3.187486 2.502485 1.520228 2.534754 3.002501 27 C 3.545128 3.557050 2.528891 3.632018 3.689358 28 C 4.178254 4.690030 3.804088 4.784898 4.700316 29 C 4.499377 5.047049 4.346427 5.135891 5.141426 30 C 4.216915 4.365988 3.844300 4.425987 4.669968 31 C 3.567985 3.092201 2.557179 3.118706 3.627762 32 H 3.129982 4.451031 5.157888 6.590124 7.546889 33 H 1.080694 2.850102 3.517554 4.804598 5.818219 34 H 4.332330 2.655349 1.921439 2.481888 3.060532 35 H 4.873929 2.747861 2.170432 1.093238 2.158749 36 H 8.077275 5.684908 5.841264 4.953399 5.698791 37 H 8.520526 6.465035 6.754740 6.299442 7.054212 38 H 9.978351 8.251577 8.485378 8.259170 8.860076 39 H 8.524633 7.238976 6.883344 7.046528 7.167089 40 H 6.771499 5.112173 4.579708 4.582260 4.737724 41 H 3.838561 3.799115 2.721611 3.875422 3.839126 42 H 5.323763 6.092048 5.430716 6.189907 6.113283 43 H 4.887077 5.048850 4.694347 5.099590 5.383617 44 H 2.735373 1.090693 2.193077 2.816795 4.230339 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975597 4.208214 2.769951 2.165636 1.092299 47 H 6.773525 4.713260 3.507865 2.173174 1.093052 48 H 5.768969 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869854 7.216866 6.520710 10.430580 7.315169 28 C 6.130309 8.517753 7.879992 11.763734 8.699984 29 C 6.577019 8.976495 8.526250 12.819066 9.499193 30 C 5.863994 8.199386 7.934067 12.647956 9.046598 31 C 4.512834 6.827466 6.574173 11.411024 7.713875 32 H 6.739371 7.894310 6.994666 8.745315 7.059638 33 H 5.679149 7.568724 7.151870 11.172778 7.997378 34 H 2.424750 4.144304 3.120730 7.025996 3.715784 35 H 2.120861 4.271106 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765051 4.026051 2.680510 4.594612 2.152365 41 H 4.890856 7.114601 6.242678 9.660328 6.848275 42 H 7.645020 10.048101 9.606399 13.834809 10.572075 43 H 6.508522 8.761327 8.637669 13.546557 9.826084 44 H 3.365434 5.085540 4.956775 9.801680 6.065381 45 H 2.553875 3.867080 3.481360 8.045468 4.411943 46 H 2.756372 4.800558 4.171949 8.521963 5.053761 47 H 2.703924 4.534183 4.422464 9.434048 5.598214 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954984 7.855392 6.654572 27 C 8.633073 9.528065 9.278423 8.067599 6.997933 28 C 10.019395 10.912665 10.638097 9.406793 8.363907 29 C 10.783247 11.777617 11.630052 10.452822 9.326667 30 C 10.267821 11.365258 11.381503 10.296968 9.078104 31 C 8.911576 10.035405 10.113938 9.080398 7.826858 32 H 7.815040 8.242702 7.965899 7.218364 6.735194 33 H 9.003853 9.957547 10.011636 9.117062 8.071514 34 H 5.037924 5.927037 5.773604 4.665934 3.477653 35 H 6.797533 8.063917 8.384376 7.524866 6.151452 36 H 2.939954 4.261262 5.278524 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579660 7.317734 6.351696 42 H 11.861982 12.843991 12.667136 11.470227 10.367488 43 H 11.001619 12.151916 12.251218 11.211998 9.959644 44 H 7.011082 8.165903 8.486418 7.727013 6.498542 45 H 5.331038 6.429766 6.739303 6.040866 4.858967 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812543 7.961426 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891832 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434325 6.219971 7.009768 7.080845 33 H 3.016660 3.475624 3.844166 3.842937 3.421606 34 H 3.193085 3.611550 4.998399 5.878468 5.632735 35 H 2.760325 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196489 37 H 8.273455 9.077553 10.450607 11.100099 10.459773 38 H 9.979033 10.546948 11.932393 12.768468 12.311803 39 H 8.082384 8.108485 9.392267 10.531059 10.517863 40 H 5.845009 6.075982 7.420118 8.429786 8.270151 41 H 2.146807 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412956 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330415 3.686625 4.788997 5.494755 5.261221 47 H 4.010462 4.750092 5.682117 6.005817 5.437564 48 H 2.665609 3.207447 3.968765 4.287149 3.890901 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948030 4.905840 0.000000 35 H 2.820246 7.100361 4.729308 3.486571 0.000000 36 H 7.826261 8.696696 8.495391 5.183621 5.218129 37 H 9.080047 8.276691 9.182692 5.566878 6.814257 38 H 10.967374 8.990343 10.795885 6.949322 8.936982 39 H 9.379698 7.271972 9.393593 4.964560 8.061605 40 H 7.076880 6.391822 7.492034 2.708568 5.603824 41 H 3.371056 5.069992 4.050933 3.173842 4.530285 42 H 3.392062 7.770696 4.605266 6.933630 6.069755 43 H 2.137511 7.887342 3.957587 6.553600 4.570696 44 H 2.790854 5.162017 2.696439 3.638415 2.573032 45 H 4.093714 4.605174 3.798237 2.549040 3.051989 46 H 4.262052 7.297021 6.143949 2.625831 3.063587 47 H 4.436293 8.521723 6.748871 3.875791 2.519325 48 H 3.083324 7.767558 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305985 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189813 8.738291 10.001008 7.256675 5.387768 42 H 11.086180 12.184644 13.839244 11.506441 9.451092 43 H 9.709751 11.110127 13.067603 11.484887 9.192059 44 H 5.972033 7.013531 8.967416 8.253058 6.073538 45 H 4.766385 5.423595 7.242306 6.626324 4.570930 46 H 5.816778 6.864185 8.428454 6.312133 3.970641 47 H 5.434118 7.013603 8.902062 7.516046 5.117411 48 H 6.732826 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540993 7.162565 6.063695 1.773791 0.000000 46 H 3.524717 6.459273 6.096524 4.759947 4.396382 47 H 4.917927 6.929745 6.018900 4.919122 4.841877 48 H 3.562171 5.192641 4.591941 4.423302 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754582821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210699195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000031 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000250 -0.000003228 -0.000002168 2 9 -0.000000250 -0.000001630 -0.000000965 3 9 0.000002552 0.000003088 0.000001373 4 8 0.000000719 0.000000812 0.000000369 5 7 -0.000002302 0.000001586 0.000001158 6 7 -0.000002159 0.000001059 0.000001350 7 7 -0.000003293 0.000002972 0.000002625 8 7 0.000000353 -0.000000900 -0.000000500 9 7 -0.000000074 0.000001715 0.000001119 10 6 -0.000002838 0.000002202 0.000002363 11 6 -0.000002233 0.000000485 0.000001089 12 6 -0.000001720 -0.000000624 0.000000158 13 6 0.000000424 0.000000157 -0.000000195 14 6 0.000000831 -0.000001411 -0.000000979 15 6 0.000002555 -0.000000988 -0.000001248 16 6 0.000000321 -0.000001795 -0.000001382 17 6 -0.000000411 -0.000002813 -0.000001935 18 6 -0.000000016 -0.000001775 -0.000001057 19 6 0.000000053 0.000001020 0.000000855 20 6 -0.000000030 -0.000000900 -0.000000507 21 6 -0.000000892 -0.000001378 -0.000000907 22 6 -0.000000670 -0.000000790 -0.000000316 23 6 -0.000000296 0.000000570 0.000000276 24 6 0.000000698 0.000000926 0.000000392 25 6 0.000000741 0.000000233 0.000000083 26 6 0.000000349 0.000000484 0.000000100 27 6 0.000001504 0.000001538 0.000000598 28 6 0.000001453 0.000002017 0.000001078 29 6 0.000001258 0.000001306 0.000000447 30 6 0.000000730 -0.000000033 -0.000000077 31 6 0.000000079 -0.000000269 -0.000000248 32 1 -0.000003149 0.000003259 0.000002942 33 1 -0.000002305 0.000000852 0.000001246 34 1 0.000000536 0.000000470 0.000000345 35 1 0.000000378 -0.000001931 -0.000001477 36 1 -0.000000739 -0.000003565 -0.000002181 37 1 -0.000001517 -0.000002284 -0.000001163 38 1 -0.000001479 -0.000001123 -0.000000383 39 1 0.000001347 0.000001831 0.000000927 40 1 0.000001337 0.000000625 0.000000099 41 1 0.000001634 0.000002136 0.000001013 42 1 0.000001594 0.000001592 0.000000704 43 1 0.000000329 -0.000000594 -0.000000446 44 1 -0.000001973 -0.000001024 -0.000000324 45 1 -0.000001843 -0.000000707 0.000000047 46 1 0.000002908 -0.000000358 -0.000000972 47 1 0.000002911 -0.000001977 -0.000002044 48 1 0.000002846 -0.000000835 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000086 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= 3.23D-11 DEPred=-2.48D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00313 0.00345 0.00447 0.00830 Eigenvalues --- 0.00894 0.01045 0.01388 0.01514 0.01648 Eigenvalues --- 0.01802 0.01899 0.02045 0.02063 0.02125 Eigenvalues --- 0.02136 0.02155 0.02172 0.02176 0.02184 Eigenvalues --- 0.02195 0.02203 0.02209 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02249 0.02281 0.02423 Eigenvalues --- 0.02483 0.02520 0.03012 0.03276 0.04484 Eigenvalues --- 0.04811 0.04822 0.05163 0.05482 0.05535 Eigenvalues --- 0.05644 0.05928 0.06238 0.06642 0.06864 Eigenvalues --- 0.07565 0.08410 0.08465 0.09447 0.12467 Eigenvalues --- 0.14858 0.15535 0.15722 0.15894 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16024 0.16033 0.16152 0.16691 0.18234 Eigenvalues --- 0.19237 0.19322 0.20721 0.22051 0.22107 Eigenvalues --- 0.22637 0.22946 0.23346 0.23548 0.23933 Eigenvalues --- 0.24253 0.24655 0.24880 0.24982 0.25021 Eigenvalues --- 0.25076 0.25367 0.25844 0.25957 0.26449 Eigenvalues --- 0.28131 0.29160 0.30182 0.30377 0.30819 Eigenvalues --- 0.31279 0.33306 0.34427 0.34462 0.34534 Eigenvalues --- 0.34667 0.34746 0.34876 0.34976 0.35301 Eigenvalues --- 0.35360 0.35390 0.35405 0.35429 0.35468 Eigenvalues --- 0.35743 0.35895 0.35940 0.36460 0.36941 Eigenvalues --- 0.40413 0.41129 0.41805 0.41958 0.42304 Eigenvalues --- 0.43121 0.43717 0.45373 0.45582 0.46260 Eigenvalues --- 0.46405 0.46908 0.46974 0.47169 0.47397 Eigenvalues --- 0.47789 0.47854 0.48997 0.50481 0.52239 Eigenvalues --- 0.52395 0.53713 0.54190 0.55780 0.59317 Eigenvalues --- 0.64062 0.67518 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.55285761D-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= 2.46652719D-03 Quartic linear search produced a step of -0.78264. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 -0.00000 0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 -0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 -0.00000 0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 -0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 -0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 0.00000 2.46378 R14 2.60040 -0.00000 -0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 -0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 0.00000 2.04378 R17 2.04222 -0.00000 -0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 -0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 -0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 -0.00000 0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 -0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 -0.00000 0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 -0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 0.00000 2.63556 R44 2.63917 -0.00000 -0.00000 0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 -0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 0.00000 2.62278 R48 2.63024 -0.00000 -0.00000 0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 -0.00000 0.00000 0.00000 2.61993 R51 2.05025 -0.00000 -0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 -0.00000 0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 -0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 -0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 -0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 -0.00000 0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 -0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 -0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 -0.00000 0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 -0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 0.00000 1.86435 A18 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 -0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 0.00000 1.87241 A24 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 -0.00000 0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 -0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 -0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 -0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 -0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 -0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 -0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 -0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.768832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700013 2 9 0 -2.025398 10.793234 2.825094 3 9 0 2.451674 9.492858 0.044069 4 8 0 1.048679 8.394975 4.494280 5 7 0 1.086020 11.149281 5.102094 6 7 0 2.097041 10.862114 5.947812 7 7 0 2.723919 12.460374 4.473064 8 7 0 -0.528069 7.361683 6.474256 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051922 11.675321 5.531683 11 6 0 1.478414 12.094224 4.228383 12 6 0 -0.145749 10.401603 5.140513 13 6 0 -0.086173 9.166724 4.198458 14 6 0 -1.387626 8.317738 4.367627 15 6 0 -1.372936 7.095176 3.442899 16 6 0 -1.517967 7.870659 5.795369 17 6 0 -2.201398 7.295546 8.057925 18 6 0 -0.887282 7.037197 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113349 6.455739 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325510 10.352124 24 6 0 2.254647 5.360309 8.967731 25 6 0 1.298011 5.921769 8.135587 26 6 0 0.055864 9.646919 2.763072 27 6 0 1.196460 9.331180 2.025189 28 6 0 1.340238 9.811709 0.731408 29 6 0 0.380232 10.610022 0.125279 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904333 10.449553 2.143190 32 1 0 4.018657 11.706877 6.015535 33 1 0 0.832293 12.479288 3.452398 34 1 0 0.863562 7.954277 5.347329 35 1 0 -2.244385 8.950292 4.120628 36 1 0 -2.739350 7.102435 8.975452 37 1 0 -0.985505 6.858437 10.482490 38 1 0 0.698653 5.841866 11.965735 39 1 0 3.168187 4.945511 8.554070 40 1 0 1.458379 5.944522 7.063048 41 1 0 1.968578 8.716733 2.471416 42 1 0 0.527763 10.969064 -0.887536 43 1 0 -1.546207 11.552200 0.428219 44 1 0 -0.971805 11.058744 4.865909 45 1 0 -0.284877 10.075111 6.172405 46 1 0 -0.491635 6.482794 3.646404 47 1 0 -2.267365 6.486082 3.597058 48 1 0 -1.343680 7.408174 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793550 0.000000 5 N 5.409644 3.872004 5.494758 2.820822 0.000000 6 N 5.900391 5.172100 6.070816 3.049360 1.349025 7 N 7.599719 5.296335 5.338189 4.397084 2.190286 8 N 2.553981 5.228185 7.400546 2.733885 4.339817 9 N 9.345938 12.621069 13.042050 8.930291 10.058125 10 C 7.183444 5.820900 5.936106 3.981188 2.079912 11 C 6.562092 3.992304 5.022232 3.733606 1.345459 12 C 4.052527 3.007927 5.791905 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985673 5.900364 2.440818 3.830927 15 C 3.744950 3.805657 5.650537 2.942635 5.023461 16 C 1.736254 4.197794 7.174053 2.924963 4.243907 17 C 1.715453 6.296611 9.523715 4.946848 5.864753 18 C 2.542175 6.307129 8.760774 4.033851 5.280176 19 C 8.185550 11.506150 12.151089 7.896968 9.060648 20 C 3.980606 7.581420 9.433485 4.692536 5.971664 21 C 4.701472 8.664035 10.771538 6.005363 6.943317 22 C 6.076017 9.885451 11.550579 6.884260 7.844894 23 C 6.760732 10.151469 11.126322 6.686704 7.898279 24 C 6.290505 9.250268 9.836083 5.538530 7.058402 25 C 4.973170 7.935841 8.919433 4.408858 6.047637 26 C 5.252981 2.376876 3.627205 2.355871 2.964681 27 C 6.423210 3.627371 2.350859 2.644756 3.575616 28 C 7.601594 4.083432 1.345136 4.031296 4.577840 29 C 7.845135 3.620721 2.354894 4.943827 5.055455 30 C 6.921912 2.347262 3.613300 4.794861 4.640914 31 C 5.589401 1.356428 4.072390 3.682822 3.634039 32 H 7.972927 6.895235 6.558637 4.701456 3.121802 33 H 6.741802 3.376786 4.812262 4.220658 2.134195 34 H 4.089754 4.771524 5.745772 0.977842 3.212115 35 H 2.856714 2.263360 6.242250 3.360397 4.109796 36 H 2.452022 7.208233 10.603323 6.008388 6.783312 37 H 4.427795 8.671777 11.301106 6.508265 7.186879 38 H 6.778391 10.746526 12.590828 7.903386 8.684946 39 H 7.116039 9.694863 9.675323 5.733499 7.398536 40 H 4.910516 7.321678 7.927382 3.573673 5.574362 41 H 6.562863 4.515395 2.593793 2.245378 3.690077 42 H 8.884020 4.509231 2.597789 5.988425 6.018288 43 H 7.362232 2.559426 4.513481 5.764924 5.379225 44 H 4.116284 2.312029 6.117381 3.363946 2.073313 45 H 3.467056 3.840522 6.736782 2.723478 2.044203 46 H 4.223231 4.648319 5.540792 2.597671 5.136549 47 H 3.519795 4.382470 6.628255 3.930016 5.937656 48 H 4.645536 3.479587 4.927680 3.331679 5.217515 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406968 6.369995 0.000000 9 N 9.054780 11.118597 7.617960 0.000000 10 C 1.321463 1.358149 5.684386 9.804898 0.000000 11 C 2.203912 1.321067 5.609533 11.213244 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271240 4.338220 2.938146 9.937355 4.232988 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701329 6.828675 3.158156 10.330158 6.702247 16 C 4.694713 6.388080 1.303779 8.880656 5.952215 17 C 5.970725 7.986577 2.304866 7.760595 7.291206 18 C 5.179654 7.298711 1.376074 6.856900 6.481166 19 C 8.123504 10.249075 6.472282 1.163106 8.961524 20 C 5.543236 7.773835 2.454793 5.390105 6.759367 21 C 6.428024 8.687588 3.724284 4.831489 7.607538 22 C 7.140833 9.393404 4.867666 3.508739 8.206819 23 C 7.074998 9.270490 5.075588 2.592414 8.036638 24 C 6.278106 8.416244 4.238683 3.510313 7.233356 25 C 5.461852 7.628935 2.857962 4.833288 6.554379 26 C 3.973118 4.237701 4.397290 11.261238 4.555873 27 C 4.306016 4.256416 5.162084 11.415143 4.607954 28 C 5.374659 4.788526 6.517169 12.725477 5.426375 29 C 6.075596 5.274458 7.189313 13.820897 6.123887 30 C 5.844854 5.255008 6.664907 13.702743 6.084053 31 C 4.863497 4.757723 5.332415 12.488345 5.351295 32 H 2.100195 2.150191 6.305859 9.492940 1.081520 33 H 3.231397 2.149503 6.096892 12.160650 3.145877 34 H 3.215209 4.952794 1.886205 8.089022 4.320772 35 H 5.083468 6.093351 3.317979 10.926396 6.121089 36 H 6.833189 8.878418 3.348575 7.721185 8.143074 37 H 6.789318 9.014140 4.065519 5.637404 8.000855 38 H 7.960765 10.200317 5.828468 3.488161 8.998005 39 H 6.553330 8.563010 4.881171 3.491554 7.378257 40 H 5.082751 7.125021 2.510179 5.649857 6.142191 41 H 4.087113 4.311842 4.908374 10.601509 4.392279 42 H 7.013989 5.981900 8.265830 14.819538 6.933725 43 H 6.649464 5.951430 7.426412 14.619588 6.870465 44 H 3.259907 3.972061 4.056099 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136072 3.755719 46 H 5.583562 6.837734 2.961506 9.584244 6.563033 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031906 6.810611 4.159308 11.274601 6.882048 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742933 2.545998 1.563066 0.000000 15 C 5.808413 3.914121 2.553025 1.532970 0.000000 16 C 5.410383 2.952541 2.505982 1.501771 2.481234 17 C 7.157773 4.731233 4.782360 3.914766 4.693075 18 C 6.607506 4.329349 4.228259 3.662574 4.347079 19 C 10.255339 8.881938 8.854906 8.891193 9.230866 20 C 7.302625 5.296237 5.227621 4.916969 5.465815 21 C 8.277787 6.320288 6.464046 6.130406 6.765716 22 C 9.145659 7.396420 7.525149 7.324775 7.873887 23 C 9.144797 7.595421 7.558364 7.516197 7.905334 24 C 8.271007 6.769353 6.535610 6.570654 6.833220 25 C 7.307393 5.578873 5.286463 5.210647 5.525592 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545133 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499369 5.047046 4.346427 5.135894 5.141435 30 C 4.216903 4.365986 3.844300 4.425989 4.669974 31 C 3.567977 3.092200 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157885 6.590126 7.546888 33 H 1.080694 2.850101 3.517566 4.804600 5.818229 34 H 4.332348 2.655350 1.921439 2.481888 3.060528 35 H 4.873925 2.747862 2.170433 1.093238 2.158749 36 H 8.077262 5.684895 5.841260 4.953400 5.698796 37 H 8.520459 6.464977 6.754706 6.299429 7.054217 38 H 9.978307 8.251537 8.485354 8.259161 8.860079 39 H 8.524728 7.239025 6.883375 7.046535 7.167072 40 H 6.771599 5.112234 4.579749 4.582270 4.737703 41 H 3.838572 3.799111 2.721611 3.875426 3.839134 42 H 5.323752 6.092044 5.430716 6.189910 6.113292 43 H 4.887061 5.048849 4.694347 5.099591 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749843 4.184984 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768971 4.234171 2.814747 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209228 6.708566 27 C 4.869856 7.216865 6.520709 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699984 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199382 7.934065 12.647957 9.046597 31 C 4.512833 6.827461 6.574171 11.411025 7.713874 32 H 6.739381 7.894319 6.994684 8.745364 7.059666 33 H 5.679146 7.568708 7.151867 11.172799 7.997383 34 H 2.424750 4.144301 3.120728 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890859 7.114601 6.242679 9.660329 6.848276 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508521 8.761323 8.637666 13.546558 9.826082 44 H 3.365424 5.085521 4.956764 9.801681 6.065374 45 H 2.553875 3.867068 3.481353 8.045468 4.411939 46 H 2.756370 4.800559 4.171944 8.521951 5.053754 47 H 2.703928 4.534195 4.422469 9.434044 5.598216 48 H 3.435145 5.727666 5.398546 10.192749 6.505007 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654592 27 C 8.633056 9.528050 9.278424 8.067619 6.997955 28 C 10.019377 10.912649 10.638098 9.406812 8.363928 29 C 10.783229 11.777601 11.630052 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296985 9.078122 31 C 8.911557 10.035389 10.113938 9.080415 7.826876 32 H 7.815024 8.242697 7.965943 7.218457 6.735282 33 H 9.003820 9.957524 10.011653 9.117118 8.071568 34 H 5.037907 5.927022 5.773604 4.665951 3.477675 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939962 4.261266 5.278519 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182376 8.961091 8.579662 7.317755 6.351718 42 H 11.861964 12.843975 12.667137 11.470246 10.367508 43 H 11.001600 12.151900 12.251218 11.212014 9.959661 44 H 7.011046 8.165875 8.486416 7.727037 6.498568 45 H 5.331003 6.429738 6.739302 6.040893 4.858999 46 H 6.418153 7.396984 7.259349 6.092500 4.865218 47 H 6.812558 7.961438 8.093349 7.110562 5.799018 48 H 7.820030 8.912541 8.891823 7.767228 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525004 5.434298 6.219934 7.009732 7.080817 33 H 3.016674 3.475647 3.844186 3.842946 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018010 9.196486 37 H 8.273421 9.077520 10.450574 11.100065 10.459739 38 H 9.979008 10.546923 11.932367 12.768442 12.311777 39 H 8.082416 8.108520 9.392301 10.531092 10.517893 40 H 5.845048 6.076025 7.420159 8.429824 8.270186 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969325 4.898442 4.950044 4.022320 45 H 3.452970 4.466228 5.684613 6.107064 5.411058 46 H 3.330423 3.686639 4.789012 5.494769 5.261231 47 H 4.010464 4.750099 5.682125 6.005822 5.437565 48 H 2.665609 3.207450 3.968771 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388408 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948043 4.905860 0.000000 35 H 2.820245 7.100361 4.729301 3.486571 0.000000 36 H 7.826257 8.696704 8.495370 5.183617 5.218131 37 H 9.080013 8.276636 9.182622 5.566847 6.814245 38 H 10.967349 8.990309 10.795839 6.949300 8.936974 39 H 9.379728 7.272107 9.393681 4.964590 8.061614 40 H 7.076915 6.391952 7.492125 2.708619 5.603834 41 H 3.371056 5.069967 4.050961 3.173843 4.530288 42 H 3.392062 7.770656 4.605273 6.933631 6.069757 43 H 2.137511 7.887315 3.957577 6.553600 4.570695 44 H 2.790855 5.162018 2.696429 3.638414 2.573028 45 H 4.093716 4.605179 3.798233 2.549039 3.051996 46 H 4.262059 7.297024 6.143969 2.625827 3.063587 47 H 4.436293 8.521726 6.748876 3.875790 2.519323 48 H 3.083327 7.767548 5.618461 3.725681 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727652 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738260 10.000983 7.256712 5.387815 42 H 11.086179 12.184610 13.839217 11.506474 9.451130 43 H 9.709747 11.110092 13.067577 11.484916 9.192091 44 H 5.972013 7.013469 8.967373 8.253102 6.073589 45 H 4.766373 5.423533 7.242262 6.626370 4.570990 46 H 5.816780 6.864188 8.428454 6.312109 3.970611 47 H 5.434132 7.013629 8.902081 7.516020 5.117377 48 H 6.732832 8.113100 9.909842 8.021466 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946333 4.501836 0.000000 45 H 4.540988 7.162562 6.063696 1.773792 0.000000 46 H 3.524731 6.459288 6.096532 4.759945 4.396381 47 H 4.917935 6.929751 6.018900 4.919116 4.841880 48 H 3.562173 5.192650 4.591948 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754760783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210876926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000008 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000030 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000003296 -0.000002135 2 9 -0.000000497 -0.000001550 -0.000000834 3 9 0.000002370 0.000003122 0.000001508 4 8 0.000000737 0.000000825 0.000000525 5 7 -0.000002309 0.000000859 0.000001162 6 7 -0.000002369 0.000001361 0.000001508 7 7 -0.000003018 0.000002414 0.000002422 8 7 0.000000451 -0.000001044 -0.000000746 9 7 -0.000000009 0.000001651 0.000001179 10 6 -0.000002865 0.000002527 0.000002297 11 6 -0.000002307 0.000001146 0.000001320 12 6 -0.000001480 -0.000000329 0.000000135 13 6 0.000000182 -0.000000115 -0.000000121 14 6 0.000000889 -0.000001223 -0.000001095 15 6 0.000002464 -0.000001145 -0.000001380 16 6 0.000000341 -0.000001760 -0.000001259 17 6 -0.000000364 -0.000002829 -0.000001772 18 6 -0.000000081 -0.000001657 -0.000001063 19 6 -0.000000221 0.000001227 0.000000631 20 6 -0.000000071 -0.000000886 -0.000000636 21 6 -0.000000890 -0.000001490 -0.000000699 22 6 -0.000000816 -0.000000763 -0.000000295 23 6 0.000000023 0.000000387 0.000000336 24 6 0.000000732 0.000000927 0.000000537 25 6 0.000000780 0.000000340 0.000000009 26 6 0.000000523 0.000000434 0.000000095 27 6 0.000001334 0.000001534 0.000000676 28 6 0.000001681 0.000002010 0.000000783 29 6 0.000001272 0.000001233 0.000000558 30 6 0.000000630 0.000000021 -0.000000118 31 6 0.000000370 -0.000000360 -0.000000422 32 1 -0.000003212 0.000003188 0.000002943 33 1 -0.000002361 0.000000895 0.000001195 34 1 0.000000603 0.000000523 0.000000162 35 1 0.000000430 -0.000001981 -0.000001453 36 1 -0.000000830 -0.000003528 -0.000002183 37 1 -0.000001525 -0.000002323 -0.000001174 38 1 -0.000001501 -0.000001135 -0.000000403 39 1 0.000001349 0.000001873 0.000000896 40 1 0.000001355 0.000000644 0.000000099 41 1 0.000001640 0.000002132 0.000001036 42 1 0.000001615 0.000001592 0.000000681 43 1 0.000000316 -0.000000577 -0.000000435 44 1 -0.000001923 -0.000001029 -0.000000217 45 1 -0.000001860 -0.000000767 -0.000000028 46 1 0.000002933 -0.000000332 -0.000000962 47 1 0.000002951 -0.000001924 -0.000002006 48 1 0.000002837 -0.000000816 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001480 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 0.000000034 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 30 DE= -4.09D-11 DEPred=-2.77D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00258 0.00307 0.00329 0.00426 0.00833 Eigenvalues --- 0.00899 0.01052 0.01385 0.01513 0.01648 Eigenvalues --- 0.01803 0.01899 0.02044 0.02064 0.02125 Eigenvalues --- 0.02136 0.02158 0.02172 0.02175 0.02184 Eigenvalues --- 0.02195 0.02203 0.02209 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02249 0.02282 0.02422 Eigenvalues --- 0.02483 0.02519 0.02934 0.03274 0.04485 Eigenvalues --- 0.04781 0.04821 0.05157 0.05485 0.05540 Eigenvalues --- 0.05643 0.05935 0.06208 0.06648 0.06864 Eigenvalues --- 0.07638 0.08407 0.08457 0.09450 0.12490 Eigenvalues --- 0.14987 0.15550 0.15738 0.15900 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16033 0.16155 0.16708 0.18223 Eigenvalues --- 0.19256 0.19322 0.20681 0.22051 0.22097 Eigenvalues --- 0.22624 0.22953 0.23352 0.23548 0.23930 Eigenvalues --- 0.24277 0.24655 0.24888 0.24986 0.25020 Eigenvalues --- 0.25074 0.25380 0.25844 0.25967 0.26480 Eigenvalues --- 0.28137 0.29161 0.30187 0.30392 0.30851 Eigenvalues --- 0.31326 0.33307 0.34428 0.34463 0.34536 Eigenvalues --- 0.34666 0.34754 0.34883 0.34982 0.35303 Eigenvalues --- 0.35360 0.35391 0.35408 0.35431 0.35469 Eigenvalues --- 0.35748 0.35901 0.35940 0.36465 0.36939 Eigenvalues --- 0.40397 0.41048 0.41821 0.41972 0.42305 Eigenvalues --- 0.43098 0.43744 0.45375 0.45653 0.46271 Eigenvalues --- 0.46430 0.46912 0.46961 0.47169 0.47414 Eigenvalues --- 0.47786 0.47853 0.49052 0.50512 0.52225 Eigenvalues --- 0.52386 0.53703 0.54196 0.55798 0.59318 Eigenvalues --- 0.64153 0.67535 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.31234491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58065006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 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-3.12763 D47 -1.06176 0.00000 0.00000 -0.00000 -0.00000 -1.06176 D48 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D49 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.03826 0.00000 0.00000 0.00000 0.00000 2.03826 D51 -1.06289 0.00000 0.00000 0.00000 0.00000 -1.06289 D52 -2.14330 -0.00000 0.00000 0.00000 0.00000 -2.14329 D53 1.03873 -0.00000 0.00000 0.00000 0.00000 1.03874 D54 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D55 3.10156 0.00000 0.00000 -0.00000 -0.00000 3.10156 D56 -1.08607 0.00000 0.00000 -0.00000 -0.00000 -1.08607 D57 -1.11501 -0.00000 0.00000 -0.00000 -0.00000 -1.11501 D58 0.98216 -0.00000 0.00000 -0.00000 -0.00000 0.98216 D59 3.07772 -0.00000 0.00000 -0.00000 -0.00000 3.07771 D60 3.09041 -0.00000 0.00000 -0.00000 -0.00000 3.09041 D61 -1.09560 -0.00000 0.00000 -0.00000 -0.00000 -1.09561 D62 0.99995 -0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33820 0.00000 0.00000 0.00001 0.00001 2.33821 D64 -0.80416 0.00000 0.00000 0.00001 0.00001 -0.80416 D65 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D102 0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 -0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-9.797647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979333 6.700012 2 9 0 -2.025396 10.793242 2.825100 3 9 0 2.451659 9.492844 0.044056 4 8 0 1.048678 8.394975 4.494279 5 7 0 1.086029 11.149276 5.102095 6 7 0 2.097041 10.862109 5.947823 7 7 0 2.723942 12.460351 4.473067 8 7 0 -0.528070 7.361689 6.474257 9 7 0 3.815126 4.275763 11.919166 10 6 0 3.051931 11.675306 5.531696 11 6 0 1.478438 12.094206 4.228377 12 6 0 -0.145745 10.401606 5.140511 13 6 0 -0.086173 9.166725 4.198456 14 6 0 -1.387628 8.317744 4.367628 15 6 0 -1.372945 7.095182 3.442899 16 6 0 -1.517967 7.870662 5.795370 17 6 0 -2.201400 7.295543 8.057923 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017751 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088986 6.423676 10.051638 22 6 0 0.858279 5.861454 10.892575 23 6 0 2.036641 5.325519 10.352126 24 6 0 2.254668 5.360354 8.967737 25 6 0 1.298030 5.921809 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331174 2.025182 28 6 0 1.340227 9.811701 0.731400 29 6 0 0.380221 10.610017 0.125274 30 6 0 -0.763067 10.931694 0.851019 31 6 0 -0.904335 10.449556 2.143191 32 1 0 4.018662 11.706860 6.015556 33 1 0 0.832326 12.479268 3.452384 34 1 0 0.863562 7.954280 5.347329 35 1 0 -2.244385 8.950301 4.120631 36 1 0 -2.739354 7.102431 8.975449 37 1 0 -0.985539 6.858372 10.482485 38 1 0 0.698622 5.841808 11.965730 39 1 0 3.168222 4.945585 8.554079 40 1 0 1.458412 5.944589 7.063056 41 1 0 1.968570 8.716725 2.471406 42 1 0 0.527750 10.969057 -0.887541 43 1 0 -1.546212 11.552203 0.428222 44 1 0 -0.971797 11.058752 4.865905 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491644 6.482799 3.646399 47 1 0 -2.267373 6.486089 3.597062 48 1 0 -1.343694 7.408181 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886203 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241199 4.793553 0.000000 5 N 5.409651 3.872006 5.494767 2.820817 0.000000 6 N 5.900391 5.172101 6.070840 3.049361 1.349025 7 N 7.599725 5.296344 5.338199 4.397072 2.190286 8 N 2.553981 5.228182 7.400546 2.733885 4.339811 9 N 9.345939 12.621064 13.042056 8.930291 10.058112 10 C 7.183445 5.820906 5.936131 3.981184 2.079912 11 C 6.562102 3.992311 5.022229 3.733592 1.345459 12 C 4.052535 3.007922 5.791909 2.422980 1.441441 13 C 4.016766 2.879627 4.879137 1.403922 2.474091 14 C 2.853278 2.985671 5.900361 2.440818 3.830926 15 C 3.744945 3.805656 5.650532 2.942638 5.023461 16 C 1.736254 4.197792 7.174052 2.924964 4.243906 17 C 1.715453 6.296611 9.523715 4.946849 5.864756 18 C 2.542175 6.307128 8.760776 4.033852 5.280174 19 C 8.185551 11.506146 12.151095 7.896967 9.060635 20 C 3.980607 7.581418 9.433488 4.692537 5.971659 21 C 4.701471 8.664043 10.771554 6.005376 6.943338 22 C 6.076017 9.885458 11.550594 6.884270 7.844909 23 C 6.760733 10.151466 11.126327 6.686704 7.898268 24 C 6.290507 9.250254 9.836075 5.538517 7.058366 25 C 4.973173 7.935827 8.919423 4.408842 6.047599 26 C 5.252983 2.376875 3.627205 2.355872 2.964684 27 C 6.423211 3.627370 2.350859 2.644758 3.575623 28 C 7.601593 4.083432 1.345136 4.031299 4.577848 29 C 7.845134 3.620721 2.354894 4.943829 5.055463 30 C 6.921912 2.347262 3.613300 4.794862 4.640921 31 C 5.589403 1.356428 4.072389 3.682822 3.634043 32 H 7.972925 6.895241 6.558672 4.701454 3.121802 33 H 6.741817 3.376795 4.812241 4.220640 2.134195 34 H 4.089757 4.771522 5.745775 0.977842 3.212107 35 H 2.856714 2.263358 6.242247 3.360397 4.109796 36 H 2.452021 7.208233 10.603324 6.008390 6.783316 37 H 4.427793 8.671796 11.301131 6.508287 7.186922 38 H 6.778389 10.746538 12.590850 7.903403 8.684975 39 H 7.116041 9.694842 9.675304 5.733475 7.398480 40 H 4.910520 7.321654 7.927359 3.573638 5.574299 41 H 6.562864 4.515394 2.593793 2.245381 3.690082 42 H 8.884019 4.509231 2.597788 5.988427 6.018297 43 H 7.362232 2.559426 4.513481 5.764925 5.379231 44 H 4.116298 2.312023 6.117380 3.363946 2.073313 45 H 3.467061 3.840513 6.736787 2.723479 2.044203 46 H 4.223228 4.648317 5.540783 2.597674 5.136546 47 H 3.519785 4.382470 6.628249 3.930018 5.937655 48 H 4.645530 3.479585 4.927676 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406958 6.369984 0.000000 9 N 9.054761 11.118568 7.617960 0.000000 10 C 1.321463 1.358149 5.684375 9.804870 0.000000 11 C 2.203912 1.321067 5.609525 11.213224 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271243 4.338217 2.938145 9.937354 4.232990 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330165 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970721 7.986578 2.304866 7.760596 7.291202 18 C 5.179646 7.298705 1.376074 6.856900 6.481156 19 C 8.123485 10.249048 6.472282 1.163106 8.961497 20 C 5.543224 7.773822 2.454793 5.390105 6.759352 21 C 6.428040 8.687605 3.724288 4.831489 7.607553 22 C 7.140844 9.393414 4.867669 3.508739 8.206827 23 C 7.074981 9.270467 5.075589 2.592414 8.036613 24 C 6.278060 8.416189 4.238680 3.510313 7.233300 25 C 5.461805 7.628882 2.857959 4.833288 6.554324 26 C 3.973128 4.237704 4.397290 11.261238 4.555883 27 C 4.306034 4.256420 5.162085 11.415146 4.607971 28 C 5.374680 4.788537 6.517170 12.725480 5.426398 29 C 6.075615 5.274473 7.189312 13.820898 6.123910 30 C 5.844867 5.255022 6.664906 13.702742 6.084070 31 C 4.863506 4.757732 5.332414 12.488344 5.351306 32 H 2.100195 2.150191 6.305846 9.492905 1.081520 33 H 3.231397 2.149503 6.096885 12.160633 3.145877 34 H 3.215204 4.952780 1.886205 8.089021 4.320762 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833185 8.878421 3.348575 7.721187 8.143071 37 H 6.789357 9.014185 4.065526 5.637403 8.000895 38 H 7.960791 10.200345 5.828472 3.488161 8.998030 39 H 6.553262 8.562929 4.881167 3.491555 7.378175 40 H 5.082675 7.124940 2.510173 5.649857 6.142107 41 H 4.087132 4.311841 4.908375 10.601513 4.392294 42 H 7.014009 5.981918 8.265830 14.819541 6.933750 43 H 6.649475 5.951447 7.426410 14.619587 6.870482 44 H 3.259905 3.972064 4.056102 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583565 6.837727 2.961512 9.584255 6.563032 47 H 6.612393 7.834055 3.474206 10.542284 7.678918 48 H 6.031913 6.810612 4.159312 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554331 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157778 4.731240 4.782363 3.914766 4.693073 18 C 6.607504 4.329352 4.228260 3.662575 4.347081 19 C 10.255320 8.881935 8.854905 8.891195 9.230873 20 C 7.302617 5.296238 5.227622 4.916969 5.465818 21 C 8.277808 6.320310 6.464060 6.130411 6.765715 22 C 9.145673 7.396437 7.525160 7.324779 7.873889 23 C 9.144781 7.595419 7.558363 7.516199 7.905340 24 C 8.270963 6.769332 6.535598 6.570653 6.833230 25 C 7.307350 5.578850 5.286448 5.210644 5.525602 26 C 3.187485 2.502483 1.520228 2.534754 3.002502 27 C 3.545128 3.557048 2.528892 3.632020 3.689361 28 C 4.178251 4.690028 3.804089 4.784899 4.700320 29 C 4.499372 5.047047 4.346427 5.135891 5.141429 30 C 4.216910 4.365985 3.844299 4.425986 4.669970 31 C 3.567980 3.092198 2.557179 3.118705 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332334 2.655349 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520505 6.465017 6.754730 6.299438 7.054214 38 H 9.978337 8.251565 8.485371 8.259167 8.860078 39 H 8.524661 7.238990 6.883354 7.046531 7.167086 40 H 6.771528 5.112191 4.579720 4.582264 4.737719 41 H 3.838562 3.799115 2.721612 3.875424 3.839130 42 H 5.323757 6.092045 5.430716 6.189907 6.113286 43 H 4.887070 5.048847 4.694346 5.099588 5.383618 44 H 2.735371 1.090693 2.193076 2.816793 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975601 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402932 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708566 27 C 4.869855 7.216867 6.520711 10.430584 7.315171 28 C 6.130310 8.517753 7.879993 11.763738 8.699987 29 C 6.577019 8.976493 8.526249 12.819069 9.499194 30 C 5.863992 8.199382 7.934065 12.647956 9.046597 31 C 4.512832 6.827462 6.574171 11.411024 7.713874 32 H 6.739374 7.894311 6.994671 8.745330 7.059647 33 H 5.679147 7.568718 7.151868 11.172784 7.997379 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152364 41 H 4.890859 7.114603 6.242681 9.660333 6.848280 42 H 7.645019 10.048100 9.606399 13.834813 10.572076 43 H 6.508519 8.761322 8.637666 13.546557 9.826081 44 H 3.365431 5.085533 4.956771 9.801680 6.065379 45 H 2.553874 3.867074 3.481357 8.045468 4.411941 46 H 2.756371 4.800559 4.171948 8.521961 5.053760 47 H 2.703925 4.534188 4.422467 9.434049 5.598216 48 H 3.435145 5.727663 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954985 7.855398 6.654579 27 C 8.633070 9.528063 9.278426 8.067609 6.997943 28 C 10.019392 10.912663 10.638101 9.406803 8.363917 29 C 10.783242 11.777613 11.630054 10.452831 9.326675 30 C 10.267814 11.365252 11.381503 10.296974 9.078110 31 C 8.911568 10.035399 10.113937 9.080403 7.826863 32 H 7.815035 8.242700 7.965913 7.218393 6.735221 33 H 9.003842 9.957539 10.011641 9.117078 8.071529 34 H 5.037919 5.927032 5.773603 4.665939 3.477659 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182392 8.961105 8.579665 7.317745 6.351707 42 H 11.861978 12.843987 12.667139 11.470236 10.367497 43 H 11.001611 12.151909 12.251217 11.212003 9.959649 44 H 7.011071 8.165895 8.486418 7.727020 6.498550 45 H 5.331027 6.429757 6.739303 6.040874 4.858977 46 H 6.418155 7.396988 7.259359 6.092515 4.865233 47 H 6.812549 7.961432 8.093353 7.110576 5.799032 48 H 7.820031 8.912544 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434320 6.219964 7.009760 7.080837 33 H 3.016662 3.475627 3.844168 3.842936 3.421603 34 H 3.193086 3.611553 4.998402 5.878470 5.632736 35 H 2.760324 4.046645 5.007828 5.060247 4.100072 36 H 7.271953 8.292411 9.588925 10.018009 9.196485 37 H 8.273444 9.077545 10.450598 11.100088 10.459760 38 H 9.979026 10.546943 11.932388 12.768461 12.311794 39 H 8.082395 8.108499 9.392282 10.531073 10.517874 40 H 5.845021 6.075999 7.420134 8.429800 8.270163 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950040 4.022315 45 H 3.452970 4.466231 5.684616 6.107065 5.411055 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010463 4.750095 5.682120 6.005818 5.437563 48 H 2.665609 3.207448 3.968767 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948035 4.905845 0.000000 35 H 2.820243 7.100361 4.729304 3.486571 0.000000 36 H 7.826257 8.696696 8.495382 5.183619 5.218129 37 H 9.080035 8.276673 9.182670 5.566868 6.814253 38 H 10.967365 8.990332 10.795870 6.949315 8.936979 39 H 9.379707 7.272014 9.393619 4.964569 8.061608 40 H 7.076891 6.391862 7.492060 2.708583 5.603827 41 H 3.371056 5.069989 4.050938 3.173846 4.530287 42 H 3.392062 7.770687 4.605264 6.933633 6.069753 43 H 2.137511 7.887334 3.957581 6.553600 4.570692 44 H 2.790850 5.162017 2.696436 3.638414 2.573029 45 H 4.093713 4.605176 3.798236 2.549039 3.051990 46 H 4.262055 7.297025 6.143955 2.625833 3.063587 47 H 4.436292 8.521726 6.748871 3.875793 2.519324 48 H 3.083325 7.767557 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301208 4.962263 2.478832 0.000000 41 H 8.189815 8.738285 10.001005 7.256691 5.387787 42 H 11.086178 12.184633 13.839236 11.506455 9.451107 43 H 9.709745 11.110113 13.067593 11.484896 9.192069 44 H 5.972025 7.013512 8.967403 8.253072 6.073553 45 H 4.766379 5.423575 7.242292 6.626338 4.570948 46 H 5.816779 6.864187 8.428456 6.312128 3.970634 47 H 5.434124 7.013612 8.902069 7.516041 5.117404 48 H 6.732828 8.113100 9.909843 8.021480 5.636989 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946329 4.501830 0.000000 45 H 4.540994 7.162563 6.063692 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396382 47 H 4.917932 6.929746 6.018898 4.919118 4.841877 48 H 3.562172 5.192644 4.591943 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756027003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212143178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1645 1452. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 365. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000151 -0.000003300 -0.000002151 2 9 -0.000000388 -0.000001515 -0.000001064 3 9 0.000002445 0.000003117 0.000001433 4 8 0.000000677 0.000000937 0.000000135 5 7 -0.000001874 0.000000809 0.000000843 6 7 -0.000002432 0.000001627 0.000001733 7 7 -0.000002968 0.000002443 0.000002152 8 7 0.000000377 -0.000000976 -0.000000779 9 7 -0.000000119 0.000001728 0.000001082 10 6 -0.000002878 0.000002177 0.000002433 11 6 -0.000002718 0.000001366 0.000001683 12 6 -0.000001592 -0.000000500 0.000000095 13 6 0.000000201 -0.000000022 -0.000000098 14 6 0.000000823 -0.000001467 -0.000000986 15 6 0.000002497 -0.000001005 -0.000001286 16 6 0.000000346 -0.000001676 -0.000001340 17 6 -0.000000541 -0.000002813 -0.000001855 18 6 -0.000000029 -0.000001670 -0.000000972 19 6 0.000000227 0.000000943 0.000001006 20 6 -0.000000030 -0.000000927 -0.000000528 21 6 -0.000000896 -0.000001391 -0.000000800 22 6 -0.000000911 -0.000000695 -0.000000268 23 6 -0.000000249 0.000000534 0.000000244 24 6 0.000000729 0.000000945 0.000000259 25 6 0.000000748 0.000000252 0.000000010 26 6 0.000000714 0.000000269 0.000000074 27 6 0.000001350 0.000001542 0.000000718 28 6 0.000001622 0.000001916 0.000001097 29 6 0.000001387 0.000001266 0.000000396 30 6 0.000000578 0.000000059 -0.000000095 31 6 0.000000088 -0.000000355 -0.000000173 32 1 -0.000003148 0.000003218 0.000002916 33 1 -0.000002317 0.000000896 0.000001223 34 1 0.000000498 0.000000503 0.000000252 35 1 0.000000442 -0.000002026 -0.000001437 36 1 -0.000000794 -0.000003573 -0.000002160 37 1 -0.000001495 -0.000002296 -0.000001155 38 1 -0.000001475 -0.000001117 -0.000000350 39 1 0.000001380 0.000001813 0.000000907 40 1 0.000001350 0.000000620 0.000000094 41 1 0.000001605 0.000002155 0.000001018 42 1 0.000001602 0.000001608 0.000000656 43 1 0.000000279 -0.000000554 -0.000000470 44 1 -0.000001899 -0.000001048 -0.000000206 45 1 -0.000001789 -0.000000674 -0.000000006 46 1 0.000002927 -0.000000346 -0.000000960 47 1 0.000002958 -0.000001951 -0.000002043 48 1 0.000002843 -0.000000846 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000066 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 DE= 5.00D-12 DEPred=-9.80D-12 R=-5.11D-01 Trust test=-5.11D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00316 0.00357 0.00472 0.00832 Eigenvalues --- 0.00896 0.01041 0.01389 0.01507 0.01648 Eigenvalues --- 0.01803 0.01899 0.02045 0.02063 0.02125 Eigenvalues --- 0.02136 0.02157 0.02172 0.02178 0.02185 Eigenvalues --- 0.02195 0.02203 0.02211 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02249 0.02282 0.02423 Eigenvalues --- 0.02483 0.02525 0.02927 0.03269 0.04486 Eigenvalues --- 0.04800 0.04824 0.05160 0.05483 0.05533 Eigenvalues --- 0.05643 0.05927 0.06193 0.06642 0.06848 Eigenvalues --- 0.07547 0.08408 0.08460 0.09463 0.12471 Eigenvalues --- 0.14889 0.15532 0.15725 0.15898 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16023 0.16032 0.16155 0.16710 0.18284 Eigenvalues --- 0.19235 0.19316 0.20783 0.22052 0.22128 Eigenvalues --- 0.22657 0.22948 0.23345 0.23550 0.23929 Eigenvalues --- 0.24263 0.24654 0.24880 0.24984 0.25020 Eigenvalues --- 0.25080 0.25394 0.25843 0.25960 0.26490 Eigenvalues --- 0.28088 0.29161 0.30200 0.30374 0.30800 Eigenvalues --- 0.31525 0.33307 0.34423 0.34464 0.34530 Eigenvalues --- 0.34672 0.34733 0.34871 0.34996 0.35299 Eigenvalues --- 0.35359 0.35391 0.35408 0.35428 0.35470 Eigenvalues --- 0.35746 0.35896 0.35941 0.36469 0.36948 Eigenvalues --- 0.40377 0.41128 0.41830 0.41948 0.42304 Eigenvalues --- 0.43149 0.43716 0.45374 0.45621 0.46217 Eigenvalues --- 0.46404 0.46905 0.46949 0.47198 0.47406 Eigenvalues --- 0.47786 0.47854 0.48990 0.50519 0.52184 Eigenvalues --- 0.52386 0.53706 0.54197 0.55777 0.59328 Eigenvalues --- 0.64087 0.67516 1.26636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.51035833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48851916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 -0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08371 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56541 0.00000 0.00000 0.00001 0.00001 -1.56540 D15 2.57799 -0.00000 0.00000 0.00001 0.00001 2.57800 D16 0.52830 0.00000 0.00000 0.00001 0.00001 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67416 0.00000 0.00000 0.00001 0.00001 -0.67415 D19 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D30 0.93046 -0.00000 0.00000 0.00001 0.00001 0.93047 D31 3.05380 -0.00000 0.00000 0.00001 0.00001 3.05381 D32 -1.11630 0.00000 0.00000 0.00001 0.00001 -1.11630 D33 3.05353 0.00000 0.00000 0.00001 0.00001 3.05354 D34 -1.10631 -0.00000 0.00000 0.00000 0.00000 -1.10631 D35 1.00677 0.00000 0.00000 0.00001 0.00001 1.00677 D36 -1.13115 -0.00000 0.00000 0.00001 0.00001 -1.13115 D37 0.99218 -0.00000 0.00000 0.00000 0.00000 0.99219 D38 3.10527 0.00000 0.00000 0.00001 0.00001 3.10527 D39 -1.03538 0.00000 0.00000 0.00000 0.00000 -1.03538 D40 1.08405 0.00000 0.00000 0.00000 0.00000 1.08406 D41 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D42 3.13196 0.00000 0.00000 0.00000 0.00000 3.13197 D43 -1.03179 0.00000 0.00000 0.00000 0.00000 -1.03179 D44 1.03408 0.00000 0.00000 0.00000 0.00000 1.03408 D45 1.03612 -0.00000 0.00000 0.00000 0.00000 1.03612 D46 -3.12763 -0.00000 0.00000 0.00000 0.00000 -3.12763 D47 -1.06176 -0.00000 0.00000 0.00000 0.00000 -1.06176 D48 -0.03704 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000027 0.000004 NO Predicted change in Energy=-1.696105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700014 2 9 0 -2.025399 10.793231 2.825092 3 9 0 2.451677 9.492862 0.044070 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086018 11.149280 5.102095 6 7 0 2.097038 10.862114 5.947814 7 7 0 2.723915 12.460377 4.473069 8 7 0 -0.528069 7.361680 6.474254 9 7 0 3.815121 4.275745 11.919162 10 6 0 3.051918 11.675323 5.531688 11 6 0 1.478411 12.094224 4.228386 12 6 0 -0.145750 10.401601 5.140513 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387626 8.317736 4.367626 15 6 0 -1.372935 7.095173 3.442898 16 6 0 -1.517966 7.870657 5.795368 17 6 0 -2.201395 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747213 11.215792 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088964 6.423716 10.051641 22 6 0 0.858300 5.861491 10.892578 23 6 0 2.036639 5.325509 10.352124 24 6 0 2.254644 5.360301 8.967730 25 6 0 1.298009 5.921762 8.135586 26 6 0 0.055865 9.646919 2.763072 27 6 0 1.196461 9.331182 2.025189 28 6 0 1.340240 9.811712 0.731409 29 6 0 0.380233 10.610024 0.125279 30 6 0 -0.763061 10.931692 0.851018 31 6 0 -0.904333 10.449552 2.143188 32 1 0 4.018652 11.706881 6.015541 33 1 0 0.832290 12.479288 3.452401 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120626 36 1 0 -2.739346 7.102447 8.975455 37 1 0 -0.985498 6.858450 10.482490 38 1 0 0.698661 5.841879 11.965736 39 1 0 3.168180 4.945496 8.554068 40 1 0 1.458373 5.944509 7.063046 41 1 0 1.968580 8.716735 2.471416 42 1 0 0.527765 10.969067 -0.887535 43 1 0 -1.546207 11.552199 0.428218 44 1 0 -0.971807 11.058742 4.865909 45 1 0 -0.284879 10.075108 6.172404 46 1 0 -0.491634 6.482793 3.646401 47 1 0 -2.267363 6.486078 3.597057 48 1 0 -1.343681 7.408172 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241201 4.793550 0.000000 5 N 5.409637 3.872006 5.494758 2.820822 0.000000 6 N 5.900384 5.172101 6.070816 3.049361 1.349025 7 N 7.599711 5.296337 5.338191 4.397085 2.190286 8 N 2.553981 5.228185 7.400546 2.733886 4.339817 9 N 9.345938 12.621070 13.042051 8.930293 10.058126 10 C 7.183436 5.820902 5.936107 3.981190 2.079912 11 C 6.562084 3.992305 5.022233 3.733607 1.345459 12 C 4.052520 3.007928 5.791905 2.422980 1.441441 13 C 4.016760 2.879629 4.879137 1.403921 2.474092 14 C 2.853278 2.985673 5.900364 2.440818 3.830927 15 C 3.744954 3.805657 5.650540 2.942636 5.023462 16 C 1.736254 4.197793 7.174054 2.924963 4.243905 17 C 1.715453 6.296609 9.523714 4.946846 5.864745 18 C 2.542175 6.307128 8.760774 4.033851 5.280172 19 C 8.185550 11.506151 12.151090 7.896969 9.060648 20 C 3.980606 7.581420 9.433485 4.692536 5.971661 21 C 4.701472 8.664033 10.771536 6.005361 6.943309 22 C 6.076017 9.885450 11.550577 6.884258 7.844888 23 C 6.760732 10.151470 11.126323 6.686705 7.898278 24 C 6.290505 9.250270 9.836086 5.538534 7.058407 25 C 4.973170 7.935843 8.919436 4.408862 6.047641 26 C 5.252979 2.376876 3.627205 2.355871 2.964681 27 C 6.423209 3.627371 2.350859 2.644755 3.575617 28 C 7.601593 4.083432 1.345136 4.031296 4.577840 29 C 7.845134 3.620721 2.354894 4.943827 5.055455 30 C 6.921911 2.347262 3.613300 4.794861 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972920 6.895236 6.558640 4.701458 3.121802 33 H 6.741795 3.376787 4.812263 4.220658 2.134195 34 H 4.089753 4.771524 5.745772 0.977842 3.212114 35 H 2.856713 2.263360 6.242250 3.360396 4.109796 36 H 2.452022 7.208230 10.603322 6.008386 6.783302 37 H 4.427795 8.671773 11.301102 6.508260 7.186866 38 H 6.778391 10.746523 12.590824 7.903384 8.684936 39 H 7.116039 9.694867 9.675329 5.733504 7.398545 40 H 4.910516 7.321683 7.927389 3.573681 5.574372 41 H 6.562862 4.515395 2.593793 2.245378 3.690076 42 H 8.884019 4.509231 2.597788 5.988425 6.018288 43 H 7.362230 2.559426 4.513481 5.764924 5.379226 44 H 4.116276 2.312030 6.117381 3.363946 2.073312 45 H 3.467047 3.840522 6.736782 2.723478 2.044203 46 H 4.223235 4.648319 5.540793 2.597672 5.136549 47 H 3.519800 4.382471 6.628258 3.930017 5.937656 48 H 4.645538 3.479586 4.927685 3.331681 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406968 6.369996 0.000000 9 N 9.054781 11.118598 7.617960 0.000000 10 C 1.321463 1.358149 5.684387 9.804900 0.000000 11 C 2.203912 1.321067 5.609533 11.213245 2.085665 12 C 2.427737 3.594303 3.341579 9.958147 3.464169 13 C 3.271241 4.338221 2.938146 9.937356 4.232989 14 C 4.594969 5.837581 2.467947 10.021575 5.686650 15 C 5.701330 6.828678 3.158155 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970716 7.986568 2.304866 7.760595 7.291197 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123504 10.249076 6.472282 1.163106 8.961525 20 C 5.543232 7.773832 2.454793 5.390105 6.759364 21 C 6.428015 8.687579 3.724284 4.831489 7.607529 22 C 7.140826 9.393397 4.867666 3.508739 8.206811 23 C 7.074998 9.270489 5.075588 2.592414 8.036637 24 C 6.278112 8.416250 4.238683 3.510313 7.233363 25 C 5.461857 7.628940 2.857963 4.833288 6.554385 26 C 3.973119 4.237703 4.397291 11.261239 4.555875 27 C 4.306017 4.256418 5.162085 11.415144 4.607956 28 C 5.374660 4.788528 6.517170 12.725478 5.426377 29 C 6.075597 5.274460 7.189314 13.820898 6.123889 30 C 5.844855 5.255009 6.664907 13.702744 6.084054 31 C 4.863498 4.757725 5.332415 12.488346 5.351296 32 H 2.100195 2.150191 6.305860 9.492942 1.081520 33 H 3.231397 2.149503 6.096892 12.160651 3.145877 34 H 3.215209 4.952795 1.886205 8.089023 4.320773 35 H 5.083468 6.093351 3.317979 10.926396 6.121088 36 H 6.833178 8.878407 3.348575 7.721184 8.143063 37 H 6.789303 9.014126 4.065518 5.637404 8.000840 38 H 7.960754 10.200305 5.828468 3.488161 8.997992 39 H 6.553341 8.563023 4.881171 3.491554 7.378271 40 H 5.082763 7.125034 2.510180 5.649857 6.142204 41 H 4.087113 4.311843 4.908375 10.601510 4.392280 42 H 7.013990 5.981902 8.265831 14.819540 6.933727 43 H 6.649465 5.951432 7.426412 14.619590 6.870467 44 H 3.259907 3.972060 4.056099 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755719 46 H 5.583563 6.837736 2.961506 9.584245 6.563036 47 H 6.612394 7.834060 3.474203 10.542277 7.678920 48 H 6.031908 6.810615 4.159308 11.274602 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545998 1.563066 0.000000 15 C 5.808415 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952539 2.505982 1.501771 2.481235 17 C 7.157764 4.731226 4.782357 3.914766 4.693079 18 C 6.607503 4.329345 4.228258 3.662574 4.347081 19 C 10.255339 8.881938 8.854907 8.891194 9.230867 20 C 7.302622 5.296234 5.227621 4.916969 5.465816 21 C 8.277779 6.320282 6.464044 6.130405 6.765717 22 C 9.145653 7.396415 7.525148 7.324775 7.873889 23 C 9.144796 7.595421 7.558364 7.516198 7.905334 24 C 8.271013 6.769356 6.535613 6.570655 6.833219 25 C 7.307397 5.578876 5.286465 5.210648 5.525591 26 C 3.187489 2.502483 1.520228 2.534756 3.002506 27 C 3.545135 3.557046 2.528891 3.632022 3.689367 28 C 4.178254 4.690026 3.804088 4.784902 4.700327 29 C 4.499370 5.047046 4.346427 5.135895 5.141436 30 C 4.216905 4.365987 3.844300 4.425989 4.669975 31 C 3.567978 3.092201 2.557179 3.118707 3.627766 32 H 3.129982 4.451031 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517566 4.804600 5.818231 34 H 4.332348 2.655350 1.921439 2.481888 3.060528 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077251 5.684886 5.841256 4.953400 5.698800 37 H 8.520446 6.464968 6.754701 6.299428 7.054219 38 H 9.978298 8.251531 8.485351 8.259161 8.860081 39 H 8.524739 7.239031 6.883380 7.046536 7.167071 40 H 6.771610 5.112241 4.579755 4.582271 4.737701 41 H 3.838573 3.799111 2.721611 3.875426 3.839136 42 H 5.323754 6.092045 5.430716 6.189911 6.113294 43 H 4.887062 5.048849 4.694347 5.099591 5.383622 44 H 2.735366 1.090693 2.193075 2.816790 4.230336 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975613 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713260 3.507866 2.173174 1.093052 48 H 5.768975 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209229 6.708565 27 C 4.869856 7.216864 6.520709 10.430582 7.315169 28 C 6.130312 8.517751 7.879992 11.763736 8.699985 29 C 6.577021 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647958 9.046597 31 C 4.512833 6.827459 6.574170 11.411026 7.713874 32 H 6.739380 7.894310 6.994680 8.745365 7.059663 33 H 5.679145 7.568700 7.151863 11.172800 7.997381 34 H 2.424749 4.144300 3.120727 7.025998 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765057 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114601 6.242679 9.660330 6.848276 42 H 7.645022 10.048099 9.606399 13.834811 10.572075 43 H 6.508521 8.761321 8.637666 13.546559 9.826082 44 H 3.365423 5.085513 4.956760 9.801681 6.065372 45 H 2.553873 3.867059 3.481349 8.045468 4.411936 46 H 2.756371 4.800564 4.171947 8.521952 5.053756 47 H 2.703928 4.534199 4.422470 9.434043 5.598216 48 H 3.435145 5.727669 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970775 9.003457 8.954985 7.855413 6.654595 27 C 8.633053 9.528048 9.278424 8.067622 6.997958 28 C 10.019375 10.912647 10.638099 9.406816 8.363931 29 C 10.783227 11.777599 11.630053 10.452844 9.326689 30 C 10.267800 11.365240 11.381503 10.296988 9.078124 31 C 8.911555 10.035387 10.113938 9.080417 7.826878 32 H 7.815014 8.242688 7.965943 7.218465 6.735288 33 H 9.003812 9.957517 10.011653 9.117123 8.071572 34 H 5.037905 5.927021 5.773604 4.665954 3.477678 35 H 6.797526 8.063911 8.384376 7.524872 6.151458 36 H 2.939962 4.261266 5.278518 5.289146 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961089 8.579662 7.317758 6.351722 42 H 11.861962 12.843973 12.667138 11.470249 10.367511 43 H 11.001598 12.151898 12.251218 11.212017 9.959664 44 H 7.011041 8.165871 8.486416 7.727040 6.498570 45 H 5.330996 6.429733 6.739302 6.040896 4.859002 46 H 6.418156 7.396987 7.259351 6.092501 4.865219 47 H 6.812560 7.961439 8.093348 7.110559 5.799015 48 H 7.820031 8.912543 8.891825 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525006 5.434301 6.219937 7.009734 7.080819 33 H 3.016675 3.475648 3.844187 3.842948 3.421606 34 H 3.193085 3.611551 4.998399 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271950 8.292408 9.588923 10.018008 9.196483 37 H 8.273416 9.077516 10.450569 11.100061 10.459734 38 H 9.979005 10.546920 11.932364 12.768438 12.311774 39 H 8.082421 8.108526 9.392307 10.531098 10.517899 40 H 5.845054 6.076031 7.420165 8.429830 8.270191 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969325 4.898442 4.950044 4.022321 45 H 3.452970 4.466228 5.684613 6.107064 5.411058 46 H 3.330424 3.686640 4.789013 5.494770 5.261231 47 H 4.010466 4.750101 5.682128 6.005825 5.437568 48 H 2.665612 3.207454 3.968775 4.287160 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388410 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429262 4.948045 4.905860 0.000000 35 H 2.820245 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696692 8.495360 5.183616 5.218130 37 H 9.080009 8.276620 9.182610 5.566844 6.814243 38 H 10.967346 8.990296 10.795829 6.949298 8.936973 39 H 9.379733 7.272122 9.393691 4.964596 8.061615 40 H 7.076920 6.391966 7.492134 2.708626 5.603836 41 H 3.371056 5.069969 4.050962 3.173842 4.530288 42 H 3.392062 7.770658 4.605274 6.933631 6.069757 43 H 2.137511 7.887316 3.957578 6.553600 4.570695 44 H 2.790855 5.162018 2.696428 3.638413 2.573027 45 H 4.093716 4.605179 3.798232 2.549038 3.051995 46 H 4.262059 7.297027 6.143970 2.625827 3.063587 47 H 4.436294 8.521728 6.748877 3.875790 2.519324 48 H 3.083328 7.767552 5.618464 3.725682 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325226 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962264 2.478833 0.000000 41 H 8.189812 8.738255 10.000980 7.256718 5.387821 42 H 11.086178 12.184605 13.839214 11.506480 9.451135 43 H 9.709744 11.110088 13.067574 11.484921 9.192096 44 H 5.972004 7.013460 8.967367 8.253108 6.073596 45 H 4.766363 5.423522 7.242256 6.626376 4.570997 46 H 5.816786 6.864192 8.428457 6.312108 3.970609 47 H 5.434137 7.013632 8.902083 7.516015 5.117372 48 H 6.732835 8.113102 9.909843 8.021467 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946333 4.501837 0.000000 45 H 4.540988 7.162562 6.063697 1.773791 0.000000 46 H 3.524733 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018902 4.919116 4.841879 48 H 3.562177 5.192653 4.591949 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754877672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210993886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000024 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2930 919. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000385 -0.000003265 -0.000002057 2 9 -0.000000408 -0.000001579 -0.000000843 3 9 0.000002430 0.000003095 0.000001464 4 8 0.000000764 0.000000791 0.000000548 5 7 -0.000002410 0.000000813 0.000001252 6 7 -0.000002374 0.000001412 0.000001436 7 7 -0.000002838 0.000002447 0.000002538 8 7 0.000000443 -0.000001048 -0.000000783 9 7 -0.000000067 0.000001692 0.000001125 10 6 -0.000002866 0.000002540 0.000002225 11 6 -0.000002335 0.000001026 0.000001345 12 6 -0.000001447 -0.000000307 0.000000102 13 6 0.000000145 -0.000000065 -0.000000154 14 6 0.000000854 -0.000001275 -0.000001169 15 6 0.000002512 -0.000001051 -0.000001353 16 6 0.000000544 -0.000001796 -0.000001121 17 6 -0.000000435 -0.000002876 -0.000001798 18 6 -0.000000006 -0.000001549 -0.000001177 19 6 -0.000000131 0.000001169 0.000000707 20 6 -0.000000087 -0.000000928 -0.000000629 21 6 -0.000000860 -0.000001403 -0.000000734 22 6 -0.000000838 -0.000000798 -0.000000306 23 6 0.000000008 0.000000401 0.000000321 24 6 0.000000757 0.000000958 0.000000547 25 6 0.000000686 0.000000288 -0.000000018 26 6 0.000000481 0.000000410 0.000000096 27 6 0.000001382 0.000001528 0.000000691 28 6 0.000001608 0.000002027 0.000000860 29 6 0.000001303 0.000001239 0.000000508 30 6 0.000000634 0.000000017 -0.000000091 31 6 0.000000249 -0.000000341 -0.000000348 32 1 -0.000003235 0.000003190 0.000002924 33 1 -0.000002397 0.000000931 0.000001129 34 1 0.000000631 0.000000447 0.000000205 35 1 0.000000379 -0.000001990 -0.000001477 36 1 -0.000000860 -0.000003552 -0.000002173 37 1 -0.000001532 -0.000002344 -0.000001163 38 1 -0.000001509 -0.000001146 -0.000000390 39 1 0.000001360 0.000001884 0.000000895 40 1 0.000001374 0.000000682 0.000000099 41 1 0.000001633 0.000002134 0.000001017 42 1 0.000001613 0.000001593 0.000000673 43 1 0.000000312 -0.000000575 -0.000000442 44 1 -0.000001977 -0.000001014 -0.000000239 45 1 -0.000001833 -0.000000753 -0.000000032 46 1 0.000002935 -0.000000332 -0.000000944 47 1 0.000002947 -0.000001918 -0.000002004 48 1 0.000002847 -0.000000810 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000055 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 DE= -5.46D-12 DEPred=-1.70D-11 R= 3.22D-01 Trust test= 3.22D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00295 0.00329 0.00424 0.00836 Eigenvalues --- 0.00897 0.01051 0.01386 0.01521 0.01649 Eigenvalues --- 0.01803 0.01900 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02157 0.02172 0.02175 0.02187 Eigenvalues --- 0.02195 0.02203 0.02212 0.02217 0.02223 Eigenvalues --- 0.02228 0.02243 0.02250 0.02282 0.02422 Eigenvalues --- 0.02483 0.02525 0.02964 0.03277 0.04485 Eigenvalues --- 0.04782 0.04820 0.05156 0.05488 0.05542 Eigenvalues --- 0.05644 0.05945 0.06225 0.06651 0.06858 Eigenvalues --- 0.07652 0.08406 0.08461 0.09448 0.12509 Eigenvalues --- 0.15034 0.15562 0.15739 0.15901 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16032 0.16154 0.16729 0.18260 Eigenvalues --- 0.19275 0.19332 0.20660 0.22051 0.22096 Eigenvalues --- 0.22623 0.22955 0.23374 0.23550 0.23941 Eigenvalues --- 0.24284 0.24666 0.24897 0.24988 0.25020 Eigenvalues --- 0.25076 0.25383 0.25843 0.25963 0.26508 Eigenvalues --- 0.28145 0.29179 0.30197 0.30414 0.30832 Eigenvalues --- 0.31327 0.33310 0.34425 0.34465 0.34537 Eigenvalues --- 0.34659 0.34753 0.34899 0.34979 0.35303 Eigenvalues --- 0.35360 0.35390 0.35410 0.35430 0.35471 Eigenvalues --- 0.35747 0.35911 0.35943 0.36465 0.36945 Eigenvalues --- 0.40399 0.41095 0.41823 0.41987 0.42306 Eigenvalues --- 0.43133 0.43745 0.45375 0.45645 0.46280 Eigenvalues --- 0.46447 0.46914 0.46960 0.47199 0.47413 Eigenvalues --- 0.47787 0.47854 0.49137 0.50572 0.52199 Eigenvalues --- 0.52416 0.53688 0.54210 0.55806 0.59310 Eigenvalues --- 0.64195 0.67563 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.41886887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59980281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 -0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.995436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700011 2 9 0 -2.025395 10.793245 2.825102 3 9 0 2.451652 9.492839 0.044052 4 8 0 1.048678 8.394976 4.494278 5 7 0 1.086032 11.149274 5.102096 6 7 0 2.097041 10.862107 5.947829 7 7 0 2.723952 12.460342 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815129 4.275769 11.919167 10 6 0 3.051934 11.675300 5.531702 11 6 0 1.478447 12.094199 4.228375 12 6 0 -0.145744 10.401608 5.140511 13 6 0 -0.086173 9.166726 4.198456 14 6 0 -1.387629 8.317746 4.367629 15 6 0 -1.372947 7.095185 3.442899 16 6 0 -1.517968 7.870664 5.795371 17 6 0 -2.201402 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747233 11.215796 20 6 0 0.113348 6.455743 8.663743 21 6 0 -0.088992 6.423665 10.051637 22 6 0 0.858274 5.861445 10.892574 23 6 0 2.036643 5.325523 10.352126 24 6 0 2.254674 5.360369 8.967738 25 6 0 1.298036 5.921823 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025180 28 6 0 1.340223 9.811698 0.731397 29 6 0 0.380217 10.610015 0.125273 30 6 0 -0.763069 10.931694 0.851019 31 6 0 -0.904336 10.449557 2.143191 32 1 0 4.018663 11.706854 6.015566 33 1 0 0.832340 12.479260 3.452378 34 1 0 0.863562 7.954280 5.347328 35 1 0 -2.244386 8.950304 4.120632 36 1 0 -2.739357 7.102427 8.975447 37 1 0 -0.985551 6.858351 10.482484 38 1 0 0.698612 5.841790 11.965728 39 1 0 3.168234 4.945611 8.554081 40 1 0 1.458423 5.944611 7.063058 41 1 0 1.968567 8.716722 2.471403 42 1 0 0.527744 10.969054 -0.887544 43 1 0 -1.546214 11.552204 0.428223 44 1 0 -0.971794 11.058755 4.865904 45 1 0 -0.284878 10.075116 6.172402 46 1 0 -0.491645 6.482802 3.646398 47 1 0 -2.267375 6.486092 3.597063 48 1 0 -1.343698 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241199 4.793554 0.000000 5 N 5.409654 3.872007 5.494771 2.820815 0.000000 6 N 5.900391 5.172102 6.070851 3.049362 1.349024 7 N 7.599729 5.296348 5.338203 4.397067 2.190287 8 N 2.553981 5.228181 7.400546 2.733885 4.339809 9 N 9.345939 12.621062 13.042056 8.930290 10.058106 10 C 7.183446 5.820909 5.936142 3.981183 2.079912 11 C 6.562107 3.992314 5.022228 3.733586 1.345459 12 C 4.052540 3.007921 5.791910 2.422980 1.441441 13 C 4.016767 2.879626 4.879138 1.403922 2.474091 14 C 2.853278 2.985670 5.900359 2.440818 3.830926 15 C 3.744943 3.805655 5.650528 2.942638 5.023460 16 C 1.736254 4.197792 7.174051 2.924964 4.243905 17 C 1.715453 6.296612 9.523715 4.946851 5.864759 18 C 2.542175 6.307127 8.760776 4.033853 5.280174 19 C 8.185551 11.506144 12.151095 7.896967 9.060629 20 C 3.980607 7.581417 9.433488 4.692537 5.971657 21 C 4.701471 8.664046 10.771558 6.005380 6.943344 22 C 6.076016 9.885459 11.550598 6.884273 7.844912 23 C 6.760733 10.151464 11.126327 6.686703 7.898263 24 C 6.290507 9.250250 9.836071 5.538512 7.058353 25 C 4.973173 7.935822 8.919419 4.408837 6.047586 26 C 5.252984 2.376875 3.627205 2.355872 2.964686 27 C 6.423211 3.627370 2.350859 2.644759 3.575625 28 C 7.601593 4.083432 1.345136 4.031299 4.577852 29 C 7.845133 3.620721 2.354894 4.943830 5.055467 30 C 6.921912 2.347262 3.613300 4.794863 4.640924 31 C 5.589403 1.356428 4.072389 3.682822 3.634045 32 H 7.972925 6.895243 6.558687 4.701454 3.121802 33 H 6.741824 3.376798 4.812231 4.220632 2.134196 34 H 4.089758 4.771521 5.745776 0.977842 3.212105 35 H 2.856714 2.263357 6.242245 3.360397 4.109796 36 H 2.452020 7.208233 10.603324 6.008391 6.783320 37 H 4.427793 8.671802 11.301139 6.508295 7.186936 38 H 6.778389 10.746542 12.590857 7.903408 8.684983 39 H 7.116042 9.694834 9.675297 5.733466 7.398460 40 H 4.910521 7.321646 7.927350 3.573627 5.574277 41 H 6.562864 4.515394 2.593793 2.245382 3.690084 42 H 8.884018 4.509232 2.597788 5.988427 6.018301 43 H 7.362232 2.559426 4.513481 5.764925 5.379234 44 H 4.116305 2.312021 6.117380 3.363946 2.073313 45 H 3.467065 3.840511 6.736789 2.723480 2.044203 46 H 4.223226 4.648315 5.540778 2.597673 5.136544 47 H 3.519781 4.382470 6.628245 3.930018 5.937654 48 H 4.645528 3.479584 4.927673 3.331687 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369980 0.000000 9 N 9.054753 11.118555 7.617960 0.000000 10 C 1.321463 1.358149 5.684370 9.804857 0.000000 11 C 2.203912 1.321067 5.609522 11.213215 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937353 4.232990 14 C 4.594967 5.837578 2.467948 10.021576 5.686647 15 C 5.701332 6.828670 3.158160 10.330167 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970720 7.986580 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123477 10.249036 6.472282 1.163106 8.961485 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428044 8.687609 3.724289 4.831489 7.607555 22 C 7.140846 9.393415 4.867670 3.508739 8.206827 23 C 7.074974 9.270456 5.075589 2.592414 8.036603 24 C 6.278043 8.416169 4.238679 3.510314 7.233279 25 C 5.461788 7.628863 2.857957 4.833288 6.554305 26 C 3.973133 4.237705 4.397290 11.261237 4.555887 27 C 4.306042 4.256421 5.162084 11.415146 4.607978 28 C 5.374690 4.788541 6.517169 12.725480 5.426408 29 C 6.075623 5.274479 7.189312 13.820898 6.123919 30 C 5.844873 5.255028 6.664905 13.702741 6.084078 31 C 4.863510 4.757736 5.332413 12.488343 5.351311 32 H 2.100195 2.150191 6.305840 9.492889 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215203 4.952774 1.886205 8.089020 4.320759 35 H 5.083465 6.093353 3.317979 10.926396 6.121088 36 H 6.833185 8.878424 3.348576 7.721189 8.143071 37 H 6.789369 9.014198 4.065528 5.637403 8.000907 38 H 7.960798 10.200352 5.828473 3.488161 8.998036 39 H 6.553239 8.562899 4.881165 3.491555 7.378145 40 H 5.082651 7.124911 2.510170 5.649857 6.142078 41 H 4.087140 4.311839 4.908375 10.601513 4.392300 42 H 7.014018 5.981925 8.265829 14.819541 6.933761 43 H 6.649480 5.951454 7.426409 14.619586 6.870489 44 H 3.259905 3.972065 4.056104 10.893670 4.124779 45 H 2.518596 4.198820 2.740974 9.136071 3.755716 46 H 5.583565 6.837721 2.961514 9.584258 6.563031 47 H 6.612393 7.834053 3.474206 10.542286 7.678917 48 H 6.031915 6.810611 4.159313 11.274613 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914121 2.553025 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157782 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255312 8.881934 8.854905 8.891195 9.230875 20 C 7.302614 5.296239 5.227622 4.916970 5.465819 21 C 8.277814 6.320317 6.464064 6.130412 6.765715 22 C 9.145676 7.396442 7.525163 7.324780 7.873889 23 C 9.144774 7.595419 7.558363 7.516199 7.905342 24 C 8.270947 6.769325 6.535593 6.570652 6.833233 25 C 7.307334 5.578843 5.286443 5.210643 5.525605 26 C 3.187483 2.502484 1.520228 2.534753 3.002501 27 C 3.545125 3.557049 2.528892 3.632019 3.689359 28 C 4.178250 4.690029 3.804089 4.784898 4.700317 29 C 4.499374 5.047047 4.346427 5.135890 5.141426 30 C 4.216913 4.365985 3.844299 4.425985 4.669968 31 C 3.567982 3.092198 2.557178 3.118704 3.627761 32 H 3.129982 4.451031 5.157889 6.590125 7.546891 33 H 1.080694 2.850101 3.517552 4.804596 5.818216 34 H 4.332328 2.655349 1.921439 2.481890 3.060534 35 H 4.873927 2.747859 2.170432 1.093238 2.158749 36 H 8.077274 5.684906 5.841264 4.953399 5.698791 37 H 8.520520 6.465030 6.754737 6.299440 7.054213 38 H 9.978346 8.251573 8.485376 8.259169 8.860077 39 H 8.524636 7.238979 6.883346 7.046529 7.167090 40 H 6.771504 5.112177 4.579710 4.582261 4.737724 41 H 3.838557 3.799116 2.721612 3.875423 3.839128 42 H 5.323760 6.092046 5.430716 6.189905 6.113283 43 H 4.887074 5.048846 4.694346 5.099587 5.383616 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975596 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507865 2.173174 1.093052 48 H 5.768966 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147831 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708566 27 C 4.869855 7.216867 6.520712 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763738 8.699987 29 C 6.577018 8.976493 8.526249 12.819069 9.499194 30 C 5.863991 8.199382 7.934065 12.647956 9.046597 31 C 4.512832 6.827463 6.574171 11.411023 7.713873 32 H 6.739371 7.894309 6.994665 8.745315 7.059638 33 H 5.679148 7.568723 7.151868 11.172776 7.997377 34 H 2.424751 4.144304 3.120730 7.025995 3.715783 35 H 2.120862 4.271105 4.331743 9.782497 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174699 5.882289 4.631281 2.673336 3.409523 40 H 3.765051 4.026050 2.680510 4.594612 2.152365 41 H 4.890859 7.114604 6.242682 9.660333 6.848280 42 H 7.645018 10.048099 9.606399 13.834812 10.572076 43 H 6.508518 8.761322 8.637666 13.546555 9.826081 44 H 3.365433 5.085539 4.956775 9.801680 6.065381 45 H 2.553874 3.867078 3.481359 8.045467 4.411942 46 H 2.756372 4.800558 4.171949 8.521964 5.053762 47 H 2.703924 4.534184 4.422465 9.434050 5.598216 48 H 3.435145 5.727662 5.398548 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654574 27 C 8.633074 9.528067 9.278426 8.067604 6.997938 28 C 10.019396 10.912667 10.638101 9.406799 8.363912 29 C 10.783246 11.777616 11.630054 10.452826 9.326670 30 C 10.267818 11.365255 11.381502 10.296969 9.078105 31 C 8.911572 10.035401 10.113936 9.080398 7.826858 32 H 7.815036 8.242698 7.965899 7.218369 6.735199 33 H 9.003849 9.957543 10.011635 9.117063 8.071515 34 H 5.037922 5.927035 5.773603 4.665934 3.477653 35 H 6.797532 8.063916 8.384376 7.524866 6.151452 36 H 2.939955 4.261263 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182396 8.961109 8.579666 7.317741 6.351702 42 H 11.861981 12.843991 12.667139 11.470232 10.367492 43 H 11.001614 12.151912 12.251216 11.211998 9.959644 44 H 7.011079 8.165901 8.486418 7.727015 6.498544 45 H 5.331035 6.429763 6.739302 6.040867 4.858970 46 H 6.418156 7.396989 7.259362 6.092520 4.865238 47 H 6.812546 7.961429 8.093354 7.110579 5.799036 48 H 7.820031 8.912545 8.891833 7.767242 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525022 5.434329 6.219976 7.009772 7.080847 33 H 3.016656 3.475618 3.844160 3.842931 3.421602 34 H 3.193086 3.611553 4.998402 5.878471 5.632736 35 H 2.760323 4.046644 5.007827 5.060245 4.100070 36 H 7.271954 8.292412 9.588925 10.018009 9.196485 37 H 8.273451 9.077552 10.450606 11.100096 10.459767 38 H 9.979031 10.546949 11.932394 12.768466 12.311799 39 H 8.082387 8.108492 9.392274 10.531065 10.517866 40 H 5.845012 6.075989 7.420126 8.429792 8.270154 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911226 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969324 4.898440 4.950039 4.022314 45 H 3.452970 4.466233 5.684617 6.107065 5.411054 46 H 3.330416 3.686628 4.789000 5.494757 5.261222 47 H 4.010462 4.750093 5.682118 6.005815 5.437561 48 H 2.665608 3.207446 3.968764 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388428 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948031 4.905838 0.000000 35 H 2.820242 7.100361 4.729305 3.486572 0.000000 36 H 7.826258 8.696694 8.495390 5.183621 5.218129 37 H 9.080042 8.276683 9.182686 5.566875 6.814256 38 H 10.967369 8.990336 10.795880 6.949319 8.936980 39 H 9.379700 7.271980 9.393596 4.964561 8.061606 40 H 7.076882 6.391831 7.492037 2.708571 5.603825 41 H 3.371056 5.069997 4.050928 3.173846 4.530286 42 H 3.392062 7.770701 4.605260 6.933633 6.069752 43 H 2.137511 7.887343 3.957583 6.553600 4.570691 44 H 2.790849 5.162017 2.696439 3.638415 2.573030 45 H 4.093711 4.605174 3.798238 2.549040 3.051988 46 H 4.262053 7.297024 6.143947 2.625833 3.063587 47 H 4.436291 8.521725 6.748868 3.875793 2.519325 48 H 3.083323 7.767560 5.618447 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189816 8.738293 10.001011 7.256683 5.387777 42 H 11.086178 12.184640 13.839242 11.506448 9.451098 43 H 9.709745 11.110119 13.067597 11.484889 9.192061 44 H 5.972032 7.013526 8.967412 8.253061 6.073542 45 H 4.766384 5.423590 7.242302 6.626327 4.570934 46 H 5.816778 6.864186 8.428456 6.312134 3.970640 47 H 5.434119 7.013606 8.902065 7.516047 5.117411 48 H 6.732826 8.113099 9.909844 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946328 4.501829 0.000000 45 H 4.540996 7.162563 6.063691 1.773791 0.000000 46 H 3.524721 6.459276 6.096524 4.759946 4.396382 47 H 4.917929 6.929743 6.018897 4.919120 4.841876 48 H 3.562171 5.192640 4.591941 4.423300 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756598974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212715136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000030 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3138 1604. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000199 -0.000003268 -0.000002179 2 9 -0.000000449 -0.000001472 -0.000001088 3 9 0.000002435 0.000003125 0.000001436 4 8 0.000000632 0.000000995 0.000000056 5 7 -0.000001837 0.000000960 0.000000677 6 7 -0.000002333 0.000001645 0.000001932 7 7 -0.000003112 0.000002458 0.000002163 8 7 0.000000234 -0.000000892 -0.000000633 9 7 -0.000000100 0.000001726 0.000001098 10 6 -0.000002867 0.000002051 0.000002373 11 6 -0.000002675 0.000001433 0.000001674 12 6 -0.000001628 -0.000000726 0.000000090 13 6 0.000000255 0.000000045 -0.000000088 14 6 0.000000811 -0.000001514 -0.000000947 15 6 0.000002536 -0.000001008 -0.000001233 16 6 0.000000460 -0.000001733 -0.000001418 17 6 -0.000000474 -0.000002815 -0.000001853 18 6 0.000000013 -0.000001735 -0.000001070 19 6 0.000000115 0.000000989 0.000000905 20 6 -0.000000026 -0.000000914 -0.000000485 21 6 -0.000000881 -0.000001402 -0.000000866 22 6 -0.000000747 -0.000000749 -0.000000303 23 6 -0.000000286 0.000000561 0.000000289 24 6 0.000000699 0.000000936 0.000000326 25 6 0.000000760 0.000000238 0.000000061 26 6 0.000000725 0.000000237 0.000000155 27 6 0.000001409 0.000001548 0.000000652 28 6 0.000001536 0.000001944 0.000001126 29 6 0.000001423 0.000001248 0.000000406 30 6 0.000000643 0.000000053 -0.000000166 31 6 0.000000101 -0.000000334 -0.000000192 32 1 -0.000003139 0.000003228 0.000002921 33 1 -0.000002303 0.000000878 0.000001255 34 1 0.000000436 0.000000530 0.000000271 35 1 0.000000430 -0.000002030 -0.000001416 36 1 -0.000000771 -0.000003579 -0.000002146 37 1 -0.000001520 -0.000002289 -0.000001152 38 1 -0.000001484 -0.000001125 -0.000000375 39 1 0.000001362 0.000001827 0.000000917 40 1 0.000001345 0.000000617 0.000000106 41 1 0.000001607 0.000002147 0.000001028 42 1 0.000001586 0.000001600 0.000000692 43 1 0.000000276 -0.000000555 -0.000000471 44 1 -0.000001881 -0.000001034 -0.000000236 45 1 -0.000001790 -0.000000659 0.000000026 46 1 0.000002896 -0.000000350 -0.000000979 47 1 0.000002932 -0.000001981 -0.000002059 48 1 0.000002842 -0.000000855 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000088 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 33 DE= 1.23D-11 DEPred=-2.00D-11 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00314 0.00348 0.00450 0.00834 Eigenvalues --- 0.00893 0.01041 0.01393 0.01515 0.01648 Eigenvalues --- 0.01803 0.01900 0.02045 0.02063 0.02125 Eigenvalues --- 0.02136 0.02157 0.02172 0.02178 0.02188 Eigenvalues --- 0.02195 0.02203 0.02214 0.02218 0.02223 Eigenvalues --- 0.02229 0.02243 0.02250 0.02282 0.02425 Eigenvalues --- 0.02483 0.02528 0.02970 0.03276 0.04494 Eigenvalues --- 0.04792 0.04826 0.05160 0.05486 0.05535 Eigenvalues --- 0.05643 0.05943 0.06200 0.06643 0.06863 Eigenvalues --- 0.07576 0.08410 0.08466 0.09466 0.12474 Eigenvalues --- 0.14896 0.15550 0.15723 0.15898 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16032 0.16153 0.16714 0.18327 Eigenvalues --- 0.19252 0.19335 0.20799 0.22052 0.22152 Eigenvalues --- 0.22658 0.22951 0.23369 0.23553 0.23937 Eigenvalues --- 0.24270 0.24655 0.24887 0.24987 0.25019 Eigenvalues --- 0.25083 0.25384 0.25846 0.25973 0.26547 Eigenvalues --- 0.28160 0.29189 0.30199 0.30380 0.30795 Eigenvalues --- 0.31581 0.33308 0.34430 0.34466 0.34532 Eigenvalues --- 0.34678 0.34744 0.34900 0.34997 0.35302 Eigenvalues --- 0.35360 0.35391 0.35411 0.35429 0.35471 Eigenvalues --- 0.35749 0.35904 0.35946 0.36480 0.36955 Eigenvalues --- 0.40396 0.41109 0.41796 0.41950 0.42302 Eigenvalues --- 0.43153 0.43751 0.45376 0.45656 0.46323 Eigenvalues --- 0.46423 0.46911 0.46950 0.47218 0.47406 Eigenvalues --- 0.47798 0.47859 0.49056 0.50565 0.52201 Eigenvalues --- 0.52410 0.53716 0.54203 0.55777 0.59334 Eigenvalues --- 0.64089 0.67536 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.70319253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49281406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.128097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700014 2 9 0 -2.025399 10.793234 2.825092 3 9 0 2.451674 9.492858 0.044068 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086019 11.149280 5.102095 6 7 0 2.097039 10.862114 5.947816 7 7 0 2.723919 12.460373 4.473068 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275747 11.919163 10 6 0 3.051920 11.675321 5.531689 11 6 0 1.478415 12.094222 4.228384 12 6 0 -0.145750 10.401602 5.140513 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201395 7.295551 8.057926 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017747 4.747215 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088967 6.423709 10.051641 22 6 0 0.858297 5.861484 10.892578 23 6 0 2.036639 5.325510 10.352124 24 6 0 2.254648 5.360310 8.967731 25 6 0 1.298013 5.921770 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025188 28 6 0 1.340238 9.811709 0.731407 29 6 0 0.380232 10.610022 0.125278 30 6 0 -0.763061 10.931693 0.851017 31 6 0 -0.904334 10.449553 2.143188 32 1 0 4.018654 11.706878 6.015543 33 1 0 0.832296 12.479285 3.452398 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739347 7.102444 8.975455 37 1 0 -0.985505 6.858436 10.482490 38 1 0 0.698654 5.841865 11.965735 39 1 0 3.168187 4.945511 8.554070 40 1 0 1.458381 5.944523 7.063048 41 1 0 1.968578 8.716733 2.471415 42 1 0 0.527763 10.969064 -0.887537 43 1 0 -1.546207 11.552199 0.428218 44 1 0 -0.971806 11.058744 4.865908 45 1 0 -0.284879 10.075109 6.172404 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241201 4.793550 0.000000 5 N 5.409639 3.872006 5.494759 2.820821 0.000000 6 N 5.900385 5.172102 6.070820 3.049361 1.349025 7 N 7.599714 5.296338 5.338192 4.397083 2.190286 8 N 2.553981 5.228186 7.400546 2.733886 4.339816 9 N 9.345938 12.621071 13.042051 8.930293 10.058124 10 C 7.183438 5.820903 5.936111 3.981189 2.079912 11 C 6.562088 3.992306 5.022233 3.733604 1.345459 12 C 4.052523 3.007928 5.791906 2.422980 1.441441 13 C 4.016761 2.879629 4.879137 1.403921 2.474092 14 C 2.853278 2.985674 5.900364 2.440818 3.830927 15 C 3.744952 3.805658 5.650538 2.942636 5.023462 16 C 1.736254 4.197795 7.174053 2.924963 4.243905 17 C 1.715453 6.296611 9.523714 4.946847 5.864747 18 C 2.542175 6.307130 8.760774 4.033851 5.280173 19 C 8.185550 11.506152 12.151091 7.896970 9.060647 20 C 3.980606 7.581421 9.433485 4.692537 5.971662 21 C 4.701471 8.664036 10.771539 6.005364 6.943315 22 C 6.076017 9.885453 11.550580 6.884261 7.844892 23 C 6.760732 10.151471 11.126323 6.686705 7.898277 24 C 6.290505 9.250269 9.836084 5.538531 7.058400 25 C 4.973171 7.935842 8.919433 4.408859 6.047634 26 C 5.252980 2.376876 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644755 3.575618 28 C 7.601593 4.083432 1.345136 4.031296 4.577842 29 C 7.845135 3.620721 2.354894 4.943827 5.055457 30 C 6.921912 2.347262 3.613300 4.794861 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972921 6.895237 6.558644 4.701457 3.121802 33 H 6.741799 3.376788 4.812260 4.220655 2.134195 34 H 4.089753 4.771524 5.745772 0.977842 3.212113 35 H 2.856713 2.263361 6.242250 3.360396 4.109796 36 H 2.452022 7.208232 10.603322 6.008387 6.783305 37 H 4.427794 8.671779 11.301107 6.508265 7.186877 38 H 6.778390 10.746528 12.590829 7.903388 8.684944 39 H 7.116039 9.694864 9.675324 5.733500 7.398534 40 H 4.910517 7.321679 7.927383 3.573674 5.574360 41 H 6.562862 4.515395 2.593793 2.245378 3.690077 42 H 8.884020 4.509231 2.597788 5.988425 6.018290 43 H 7.362232 2.559426 4.513481 5.764924 5.379228 44 H 4.116280 2.312030 6.117381 3.363946 2.073312 45 H 3.467050 3.840522 6.736783 2.723478 2.044203 46 H 4.223234 4.648319 5.540791 2.597672 5.136549 47 H 3.519797 4.382471 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054779 11.118594 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804896 0.000000 11 C 2.203912 1.321067 5.609532 11.213243 2.085665 12 C 2.427737 3.594303 3.341579 9.958147 3.464169 13 C 3.271242 4.338220 2.938146 9.937356 4.232989 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986570 2.304866 7.760595 7.291199 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123502 10.249072 6.472282 1.163106 8.961521 20 C 5.543232 7.773831 2.454793 5.390105 6.759363 21 C 6.428021 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206815 23 C 7.074996 9.270487 5.075588 2.592414 8.036634 24 C 6.278104 8.416241 4.238683 3.510313 7.233353 25 C 5.461849 7.628931 2.857962 4.833288 6.554375 26 C 3.973121 4.237703 4.397291 11.261239 4.555876 27 C 4.306020 4.256418 5.162085 11.415145 4.607958 28 C 5.374664 4.788529 6.517170 12.725478 5.426380 29 C 6.075600 5.274462 7.189314 13.820898 6.123892 30 C 5.844858 5.255011 6.664908 13.702744 6.084057 31 C 4.863500 4.757726 5.332416 12.488347 5.351298 32 H 2.100195 2.150191 6.305857 9.492937 1.081520 33 H 3.231397 2.149503 6.096891 12.160649 3.145877 34 H 3.215209 4.952793 1.886205 8.089024 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833180 8.878410 3.348575 7.721184 8.143065 37 H 6.789314 9.014137 4.065520 5.637404 8.000850 38 H 7.960762 10.200313 5.828468 3.488161 8.998001 39 H 6.553329 8.563008 4.881171 3.491554 7.378255 40 H 5.082748 7.125018 2.510179 5.649857 6.142188 41 H 4.087117 4.311843 4.908374 10.601510 4.392283 42 H 7.013993 5.981904 8.265831 14.819540 6.933731 43 H 6.649467 5.951434 7.426413 14.619590 6.870469 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583564 6.837735 2.961508 9.584247 6.563035 47 H 6.612394 7.834059 3.474203 10.542278 7.678920 48 H 6.031909 6.810615 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545998 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157767 4.731229 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228259 3.662574 4.347081 19 C 10.255337 8.881939 8.854908 8.891194 9.230868 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324776 7.873889 23 C 9.144795 7.595421 7.558365 7.516198 7.905335 24 C 8.271005 6.769353 6.535611 6.570655 6.833221 25 C 7.307390 5.578872 5.286463 5.210647 5.525593 26 C 3.187489 2.502483 1.520228 2.534756 3.002505 27 C 3.545134 3.557046 2.528891 3.632022 3.689366 28 C 4.178254 4.690026 3.804088 4.784902 4.700326 29 C 4.499371 5.047047 4.346427 5.135895 5.141436 30 C 4.216906 4.365987 3.844300 4.425989 4.669975 31 C 3.567979 3.092201 2.557179 3.118707 3.627766 32 H 3.129982 4.451031 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818229 34 H 4.332346 2.655349 1.921439 2.481887 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953400 5.698799 37 H 8.520457 6.464977 6.754706 6.299430 7.054218 38 H 9.978306 8.251537 8.485355 8.259162 8.860080 39 H 8.524726 7.239025 6.883376 7.046536 7.167074 40 H 6.771596 5.112233 4.579749 4.582270 4.737705 41 H 3.838571 3.799111 2.721611 3.875426 3.839135 42 H 5.323755 6.092045 5.430716 6.189910 6.113293 43 H 4.887064 5.048850 4.694347 5.099591 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768974 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209229 6.708566 27 C 4.869856 7.216864 6.520709 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577021 8.976493 8.526249 12.819069 9.499193 30 C 5.863994 8.199382 7.934065 12.647958 9.046598 31 C 4.512834 6.827461 6.574171 11.411027 7.713875 32 H 6.739379 7.894311 6.994679 8.745361 7.059661 33 H 5.679145 7.568703 7.151864 11.172798 7.997381 34 H 2.424749 4.144300 3.120727 7.025998 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890859 7.114601 6.242678 9.660330 6.848276 42 H 7.645022 10.048100 9.606399 13.834812 10.572075 43 H 6.508522 8.761323 8.637667 13.546559 9.826083 44 H 3.365424 5.085517 4.956763 9.801682 6.065374 45 H 2.553873 3.867062 3.481350 8.045469 4.411937 46 H 2.756371 4.800563 4.171948 8.521954 5.053757 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954986 7.855411 6.654592 27 C 8.633056 9.528051 9.278425 8.067620 6.997955 28 C 10.019378 10.912650 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452842 9.326687 30 C 10.267804 11.365243 11.381504 10.296986 9.078123 31 C 8.911558 10.035390 10.113939 9.080416 7.826877 32 H 7.815019 8.242691 7.965939 7.218453 6.735277 33 H 9.003818 9.957522 10.011652 9.117116 8.071565 34 H 5.037908 5.927023 5.773605 4.665952 3.477675 35 H 6.797527 8.063912 8.384376 7.524871 6.151458 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182376 8.961091 8.579662 7.317755 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001602 12.151901 12.251219 11.212015 9.959662 44 H 7.011047 8.165876 8.486417 7.727037 6.498567 45 H 5.331002 6.429738 6.739303 6.040893 4.858998 46 H 6.418156 7.396987 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434304 6.219941 7.009738 7.080822 33 H 3.016673 3.475645 3.844185 3.842946 3.421606 34 H 3.193085 3.611550 4.998399 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060251 4.100075 36 H 7.271951 8.292409 9.588923 10.018009 9.196485 37 H 8.273422 9.077521 10.450574 11.100066 10.459740 38 H 9.979009 10.546924 11.932368 12.768443 12.311779 39 H 8.082417 8.108521 9.392302 10.531093 10.517895 40 H 5.845048 6.076025 7.420159 8.429825 8.270187 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969325 4.898442 4.950044 4.022321 45 H 3.452970 4.466229 5.684614 6.107065 5.411058 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682127 6.005825 5.437568 48 H 2.665612 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820246 7.100361 4.729301 3.486570 0.000000 36 H 7.826256 8.696693 8.495364 5.183616 5.218130 37 H 9.080014 8.276630 9.182621 5.566848 6.814245 38 H 10.967350 8.990304 10.795837 6.949301 8.936974 39 H 9.379729 7.272104 9.393679 4.964592 8.061615 40 H 7.076916 6.391948 7.492122 2.708619 5.603834 41 H 3.371056 5.069973 4.050958 3.173842 4.530288 42 H 3.392062 7.770662 4.605273 6.933631 6.069757 43 H 2.137511 7.887319 3.957579 6.553600 4.570696 44 H 2.790855 5.162018 2.696429 3.638413 2.573028 45 H 4.093716 4.605179 3.798233 2.549038 3.051994 46 H 4.262059 7.297027 6.143968 2.625828 3.063587 47 H 4.436295 8.521727 6.748877 3.875790 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189812 8.738260 10.000984 7.256713 5.387815 42 H 11.086179 12.184611 13.839218 11.506475 9.451130 43 H 9.709746 11.110094 13.067579 11.484917 9.192092 44 H 5.972008 7.013470 8.967374 8.253102 6.073589 45 H 4.766366 5.423532 7.242263 6.626370 4.570989 46 H 5.816784 6.864191 8.428457 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117377 48 H 6.732834 8.113101 9.909843 8.021470 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946333 4.501837 0.000000 45 H 4.540988 7.162563 6.063697 1.773791 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929754 6.018902 4.919117 4.841879 48 H 3.562176 5.192651 4.591948 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754199705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210315969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1355 726. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000265 -0.000003300 -0.000002071 2 9 -0.000000366 -0.000001600 -0.000000847 3 9 0.000002433 0.000003098 0.000001458 4 8 0.000000773 0.000000748 0.000000569 5 7 -0.000002404 0.000000777 0.000001289 6 7 -0.000002391 0.000001434 0.000001365 7 7 -0.000002781 0.000002472 0.000002532 8 7 0.000000476 -0.000001028 -0.000000973 9 7 -0.000000088 0.000001703 0.000001108 10 6 -0.000002863 0.000002534 0.000002271 11 6 -0.000002392 0.000001000 0.000001356 12 6 -0.000001469 -0.000000255 0.000000104 13 6 0.000000120 -0.000000071 -0.000000168 14 6 0.000000834 -0.000001240 -0.000001121 15 6 0.000002496 -0.000001054 -0.000001352 16 6 0.000000438 -0.000001744 -0.000001188 17 6 -0.000000562 -0.000002851 -0.000001812 18 6 -0.000000029 -0.000001559 -0.000001014 19 6 -0.000000064 0.000001134 0.000000763 20 6 -0.000000063 -0.000000939 -0.000000611 21 6 -0.000000884 -0.000001412 -0.000000678 22 6 -0.000000885 -0.000000774 -0.000000296 23 6 0.000000006 0.000000397 0.000000315 24 6 0.000000774 0.000000950 0.000000519 25 6 0.000000731 0.000000286 -0.000000045 26 6 0.000000511 0.000000414 0.000000036 27 6 0.000001334 0.000001541 0.000000719 28 6 0.000001659 0.000001982 0.000000909 29 6 0.000001315 0.000001246 0.000000473 30 6 0.000000587 0.000000032 -0.000000069 31 6 0.000000229 -0.000000372 -0.000000265 32 1 -0.000003234 0.000003193 0.000002917 33 1 -0.000002396 0.000000936 0.000001123 34 1 0.000000673 0.000000450 0.000000199 35 1 0.000000407 -0.000001999 -0.000001476 36 1 -0.000000853 -0.000003554 -0.000002170 37 1 -0.000001518 -0.000002339 -0.000001166 38 1 -0.000001507 -0.000001139 -0.000000383 39 1 0.000001365 0.000001876 0.000000890 40 1 0.000001370 0.000000678 0.000000074 41 1 0.000001622 0.000002147 0.000001007 42 1 0.000001618 0.000001603 0.000000647 43 1 0.000000300 -0.000000565 -0.000000447 44 1 -0.000001973 -0.000001023 -0.000000237 45 1 -0.000001835 -0.000000749 -0.000000045 46 1 0.000002939 -0.000000337 -0.000000948 47 1 0.000002962 -0.000001909 -0.000002009 48 1 0.000002849 -0.000000816 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003554 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000060 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 34 DE= 6.09D-11 DEPred=-2.13D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00289 0.00329 0.00423 0.00838 Eigenvalues --- 0.00899 0.01051 0.01390 0.01522 0.01649 Eigenvalues --- 0.01804 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02136 0.02158 0.02172 0.02176 0.02188 Eigenvalues --- 0.02195 0.02203 0.02215 0.02218 0.02223 Eigenvalues --- 0.02228 0.02243 0.02250 0.02283 0.02424 Eigenvalues --- 0.02483 0.02528 0.03005 0.03285 0.04492 Eigenvalues --- 0.04781 0.04821 0.05157 0.05489 0.05543 Eigenvalues --- 0.05644 0.05957 0.06246 0.06651 0.06861 Eigenvalues --- 0.07660 0.08407 0.08460 0.09450 0.12511 Eigenvalues --- 0.15032 0.15587 0.15744 0.15902 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16034 0.16152 0.16755 0.18299 Eigenvalues --- 0.19274 0.19348 0.20686 0.22052 0.22118 Eigenvalues --- 0.22636 0.22958 0.23395 0.23555 0.23942 Eigenvalues --- 0.24289 0.24673 0.24886 0.24988 0.25023 Eigenvalues --- 0.25078 0.25387 0.25843 0.25969 0.26578 Eigenvalues --- 0.28156 0.29217 0.30196 0.30406 0.30875 Eigenvalues --- 0.31399 0.33309 0.34425 0.34467 0.34537 Eigenvalues --- 0.34663 0.34753 0.34925 0.34983 0.35304 Eigenvalues --- 0.35360 0.35391 0.35413 0.35429 0.35474 Eigenvalues --- 0.35750 0.35917 0.35952 0.36468 0.36959 Eigenvalues --- 0.40423 0.41097 0.41822 0.42029 0.42314 Eigenvalues --- 0.43158 0.43706 0.45374 0.45662 0.46289 Eigenvalues --- 0.46447 0.46919 0.46971 0.47221 0.47410 Eigenvalues --- 0.47802 0.47857 0.49128 0.50614 0.52210 Eigenvalues --- 0.52437 0.53702 0.54227 0.55808 0.59318 Eigenvalues --- 0.64206 0.67588 1.26722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.28360150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59658110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.669845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700011 2 9 0 -2.025395 10.793245 2.825102 3 9 0 2.451652 9.492838 0.044051 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086033 11.149273 5.102096 6 7 0 2.097040 10.862106 5.947830 7 7 0 2.723954 12.460339 4.473070 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275772 11.919166 10 6 0 3.051935 11.675298 5.531704 11 6 0 1.478449 12.094198 4.228376 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086173 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372948 7.095185 3.442899 16 6 0 -1.517969 7.870664 5.795370 17 6 0 -2.201402 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747235 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088993 6.423664 10.051637 22 6 0 0.858274 5.861444 10.892574 23 6 0 2.036643 5.325524 10.352126 24 6 0 2.254676 5.360372 8.967738 25 6 0 1.298037 5.921826 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196449 9.331172 2.025180 28 6 0 1.340222 9.811698 0.731397 29 6 0 0.380217 10.610015 0.125272 30 6 0 -0.763069 10.931694 0.851019 31 6 0 -0.904336 10.449557 2.143191 32 1 0 4.018664 11.706851 6.015569 33 1 0 0.832342 12.479258 3.452378 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950305 4.120633 36 1 0 -2.739357 7.102426 8.975447 37 1 0 -0.985552 6.858348 10.482483 38 1 0 0.698611 5.841788 11.965728 39 1 0 3.168236 4.945616 8.554081 40 1 0 1.458425 5.944615 7.063058 41 1 0 1.968566 8.716721 2.471403 42 1 0 0.527744 10.969054 -0.887544 43 1 0 -1.546214 11.552205 0.428223 44 1 0 -0.971793 11.058756 4.865903 45 1 0 -0.284879 10.075116 6.172402 46 1 0 -0.491647 6.482802 3.646397 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343699 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241199 4.793554 0.000000 5 N 5.409655 3.872007 5.494771 2.820815 0.000000 6 N 5.900391 5.172102 6.070852 3.049363 1.349024 7 N 7.599729 5.296349 5.338203 4.397066 2.190287 8 N 2.553981 5.228181 7.400546 2.733885 4.339808 9 N 9.345940 12.621061 13.042055 8.930289 10.058103 10 C 7.183446 5.820909 5.936144 3.981182 2.079913 11 C 6.562108 3.992315 5.022227 3.733585 1.345459 12 C 4.052540 3.007920 5.791910 2.422980 1.441441 13 C 4.016768 2.879626 4.879138 1.403922 2.474091 14 C 2.853277 2.985670 5.900359 2.440818 3.830926 15 C 3.744942 3.805655 5.650528 2.942639 5.023460 16 C 1.736254 4.197792 7.174051 2.924964 4.243905 17 C 1.715453 6.296612 9.523715 4.946851 5.864759 18 C 2.542175 6.307127 8.760776 4.033853 5.280173 19 C 8.185552 11.506143 12.151094 7.896966 9.060627 20 C 3.980607 7.581416 9.433488 4.692537 5.971655 21 C 4.701471 8.664046 10.771558 6.005381 6.943344 22 C 6.076017 9.885459 11.550598 6.884274 7.844912 23 C 6.760733 10.151464 11.126326 6.686703 7.898261 24 C 6.290508 9.250248 9.836069 5.538510 7.058349 25 C 4.973173 7.935820 8.919417 4.408835 6.047583 26 C 5.252984 2.376875 3.627205 2.355872 2.964687 27 C 6.423211 3.627370 2.350859 2.644758 3.575626 28 C 7.601593 4.083432 1.345136 4.031299 4.577852 29 C 7.845134 3.620722 2.354894 4.943830 5.055467 30 C 6.921912 2.347262 3.613300 4.794862 4.640924 31 C 5.589404 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558689 4.701453 3.121802 33 H 6.741826 3.376800 4.812230 4.220631 2.134196 34 H 4.089758 4.771521 5.745775 0.977842 3.212104 35 H 2.856714 2.263357 6.242245 3.360397 4.109796 36 H 2.452020 7.208233 10.603324 6.008391 6.783320 37 H 4.427793 8.671803 11.301140 6.508296 7.186937 38 H 6.778389 10.746542 12.590857 7.903409 8.684983 39 H 7.116042 9.694832 9.675295 5.733464 7.398455 40 H 4.910522 7.321645 7.927348 3.573624 5.574272 41 H 6.562864 4.515394 2.593793 2.245382 3.690084 42 H 8.884018 4.509232 2.597788 5.988427 6.018301 43 H 7.362232 2.559427 4.513481 5.764925 5.379235 44 H 4.116307 2.312021 6.117379 3.363946 2.073313 45 H 3.467065 3.840510 6.736789 2.723480 2.044203 46 H 4.223226 4.648315 5.540778 2.597673 5.136544 47 H 3.519780 4.382470 6.628245 3.930018 5.937654 48 H 4.645527 3.479584 4.927673 3.331687 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406953 6.369978 0.000000 9 N 9.054749 11.118550 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804852 0.000000 11 C 2.203912 1.321067 5.609520 11.213212 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338216 2.938145 9.937352 4.232990 14 C 4.594967 5.837578 2.467948 10.021576 5.686647 15 C 5.701333 6.828670 3.158161 10.330167 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952208 17 C 5.970719 7.986579 2.304866 7.760597 7.291201 18 C 5.179642 7.298701 1.376074 6.856901 6.481150 19 C 8.123474 10.249032 6.472283 1.163106 8.961480 20 C 5.543217 7.773814 2.454793 5.390106 6.759342 21 C 6.428043 8.687608 3.724289 4.831489 7.607554 22 C 7.140844 9.393413 4.867670 3.508739 8.206825 23 C 7.074971 9.270452 5.075589 2.592414 8.036598 24 C 6.278039 8.416163 4.238680 3.510314 7.233273 25 C 5.461784 7.628858 2.857957 4.833288 6.554299 26 C 3.973134 4.237706 4.397290 11.261236 4.555888 27 C 4.306043 4.256422 5.162084 11.415145 4.607979 28 C 5.374691 4.788542 6.517169 12.725479 5.426409 29 C 6.075624 5.274480 7.189312 13.820897 6.123921 30 C 5.844874 5.255030 6.664905 13.702741 6.084079 31 C 4.863511 4.757738 5.332413 12.488342 5.351312 32 H 2.100195 2.150191 6.305838 9.492883 1.081520 33 H 3.231397 2.149503 6.096882 12.160622 3.145877 34 H 3.215202 4.952773 1.886205 8.089019 4.320758 35 H 5.083465 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878424 3.348576 7.721189 8.143070 37 H 6.789369 9.014200 4.065528 5.637403 8.000908 38 H 7.960797 10.200351 5.828473 3.488161 8.998035 39 H 6.553233 8.562891 4.881165 3.491555 7.378137 40 H 5.082645 7.124904 2.510170 5.649857 6.142072 41 H 4.087141 4.311839 4.908375 10.601512 4.392301 42 H 7.014019 5.981926 8.265829 14.819540 6.933762 43 H 6.649481 5.951456 7.426409 14.619585 6.870491 44 H 3.259905 3.972065 4.056104 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755715 46 H 5.583565 6.837721 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952544 2.505983 1.501771 2.481234 17 C 7.157782 4.731245 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255309 8.881933 8.854904 8.891195 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465819 21 C 8.277813 6.320318 6.464064 6.130412 6.765715 22 C 9.145675 7.396443 7.525163 7.324781 7.873889 23 C 9.144771 7.595418 7.558362 7.516199 7.905342 24 C 8.270942 6.769323 6.535592 6.570651 6.833234 25 C 7.307330 5.578841 5.286442 5.210643 5.525606 26 C 3.187483 2.502483 1.520228 2.534753 3.002501 27 C 3.545125 3.557049 2.528892 3.632019 3.689359 28 C 4.178250 4.690029 3.804089 4.784898 4.700316 29 C 4.499374 5.047047 4.346427 5.135890 5.141426 30 C 4.216913 4.365985 3.844299 4.425985 4.669967 31 C 3.567983 3.092198 2.557178 3.118704 3.627761 32 H 3.129982 4.451031 5.157889 6.590124 7.546891 33 H 1.080694 2.850101 3.517552 4.804596 5.818216 34 H 4.332327 2.655349 1.921439 2.481890 3.060535 35 H 4.873928 2.747859 2.170432 1.093238 2.158749 36 H 8.077274 5.684907 5.841264 4.953399 5.698791 37 H 8.520521 6.465032 6.754738 6.299441 7.054213 38 H 9.978346 8.251574 8.485376 8.259169 8.860078 39 H 8.524631 7.238976 6.883344 7.046528 7.167091 40 H 6.771498 5.112174 4.579708 4.582261 4.737725 41 H 3.838557 3.799116 2.721612 3.875423 3.839128 42 H 5.323760 6.092046 5.430716 6.189905 6.113283 43 H 4.887075 5.048846 4.694346 5.099587 5.383616 44 H 2.735374 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507865 2.173174 1.093052 48 H 5.768966 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209226 6.708566 27 C 4.869855 7.216867 6.520711 10.430583 7.315171 28 C 6.130309 8.517753 7.879993 11.763737 8.699986 29 C 6.577018 8.976493 8.526249 12.819068 9.499194 30 C 5.863991 8.199382 7.934064 12.647955 9.046596 31 C 4.512832 6.827463 6.574171 11.411022 7.713873 32 H 6.739370 7.894307 6.994663 8.745309 7.059635 33 H 5.679148 7.568724 7.151868 11.172774 7.997376 34 H 2.424751 4.144304 3.120730 7.025994 3.715783 35 H 2.120862 4.271105 4.331743 9.782497 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765051 4.026050 2.680510 4.594612 2.152365 41 H 4.890859 7.114604 6.242681 9.660332 6.848280 42 H 7.645018 10.048099 9.606399 13.834812 10.572076 43 H 6.508518 8.761323 8.637666 13.546555 9.826081 44 H 3.365434 5.085540 4.956775 9.801679 6.065381 45 H 2.553874 3.867078 3.481358 8.045466 4.411942 46 H 2.756372 4.800558 4.171950 8.521965 5.053763 47 H 2.703924 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954984 7.855393 6.654573 27 C 8.633075 9.528067 9.278425 8.067603 6.997937 28 C 10.019396 10.912667 10.638100 9.406798 8.363911 29 C 10.783247 11.777616 11.630053 10.452825 9.326669 30 C 10.267818 11.365255 11.381501 10.296968 9.078104 31 C 8.911572 10.035401 10.113936 9.080397 7.826857 32 H 7.815034 8.242695 7.965894 7.218362 6.735193 33 H 9.003849 9.957543 10.011632 9.117060 8.071512 34 H 5.037923 5.927035 5.773602 4.665933 3.477652 35 H 6.797532 8.063916 8.384376 7.524866 6.151452 36 H 2.939955 4.261263 5.278523 5.289157 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182396 8.961109 8.579665 7.317739 6.351701 42 H 11.861982 12.843991 12.667138 11.470231 10.367491 43 H 11.001614 12.151912 12.251215 11.211997 9.959643 44 H 7.011080 8.165902 8.486417 7.727013 6.498542 45 H 5.331036 6.429764 6.739302 6.040866 4.858968 46 H 6.418156 7.396989 7.259363 6.092521 4.865239 47 H 6.812546 7.961429 8.093355 7.110581 5.799037 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434331 6.219978 7.009774 7.080848 33 H 3.016656 3.475617 3.844159 3.842931 3.421602 34 H 3.193087 3.611553 4.998402 5.878471 5.632736 35 H 2.760323 4.046644 5.007827 5.060245 4.100070 36 H 7.271954 8.292412 9.588925 10.018010 9.196485 37 H 8.273453 9.077553 10.450607 11.100097 10.459768 38 H 9.979031 10.546949 11.932394 12.768467 12.311799 39 H 8.082386 8.108489 9.392272 10.531063 10.517864 40 H 5.845010 6.075987 7.420123 8.429790 8.270153 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911226 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969324 4.898440 4.950038 4.022314 45 H 3.452970 4.466233 5.684617 6.107065 5.411054 46 H 3.330416 3.686628 4.788999 5.494757 5.261222 47 H 4.010462 4.750093 5.682118 6.005816 5.437561 48 H 2.665608 3.207446 3.968764 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388429 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948030 4.905837 0.000000 35 H 2.820242 7.100360 4.729306 3.486572 0.000000 36 H 7.826258 8.696692 8.495390 5.183621 5.218129 37 H 9.080043 8.276683 9.182688 5.566876 6.814256 38 H 10.967370 8.990334 10.795880 6.949320 8.936981 39 H 9.379698 7.271971 9.393591 4.964560 8.061605 40 H 7.076880 6.391824 7.492032 2.708569 5.603824 41 H 3.371056 5.069999 4.050926 3.173846 4.530286 42 H 3.392062 7.770703 4.605259 6.933633 6.069752 43 H 2.137511 7.887345 3.957584 6.553600 4.570691 44 H 2.790848 5.162017 2.696440 3.638415 2.573030 45 H 4.093711 4.605174 3.798238 2.549040 3.051987 46 H 4.262052 7.297024 6.143947 2.625834 3.063587 47 H 4.436291 8.521725 6.748869 3.875794 2.519325 48 H 3.083323 7.767561 5.618447 3.725691 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189816 8.738294 10.001011 7.256681 5.387774 42 H 11.086178 12.184641 13.839243 11.506446 9.451097 43 H 9.709746 11.110121 13.067598 11.484887 9.192059 44 H 5.972033 7.013529 8.967414 8.253059 6.073539 45 H 4.766384 5.423592 7.242303 6.626325 4.570932 46 H 5.816778 6.864186 8.428456 6.312135 3.970642 47 H 5.434119 7.013606 8.902065 7.516049 5.117413 48 H 6.732826 8.113100 9.909844 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946328 4.501828 0.000000 45 H 4.540996 7.162563 6.063690 1.773791 0.000000 46 H 3.524721 6.459275 6.096524 4.759946 4.396382 47 H 4.917929 6.929743 6.018897 4.919120 4.841876 48 H 3.562171 5.192640 4.591940 4.423300 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757038978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213155141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3027 2458. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000226 -0.000003263 -0.000002164 2 9 -0.000000501 -0.000001455 -0.000001070 3 9 0.000002416 0.000003129 0.000001452 4 8 0.000000611 0.000001004 0.000000065 5 7 -0.000001838 0.000000960 0.000000664 6 7 -0.000002345 0.000001597 0.000001952 7 7 -0.000003153 0.000002435 0.000002137 8 7 0.000000293 -0.000000909 -0.000000594 9 7 -0.000000085 0.000001715 0.000001112 10 6 -0.000002878 0.000002090 0.000002360 11 6 -0.000002635 0.000001466 0.000001674 12 6 -0.000001610 -0.000000721 0.000000107 13 6 0.000000258 0.000000023 -0.000000081 14 6 0.000000844 -0.000001518 -0.000000954 15 6 0.000002537 -0.000001014 -0.000001252 16 6 0.000000452 -0.000001750 -0.000001359 17 6 -0.000000421 -0.000002825 -0.000001864 18 6 -0.000000022 -0.000001734 -0.000001076 19 6 0.000000080 0.000001012 0.000000875 20 6 -0.000000036 -0.000000906 -0.000000529 21 6 -0.000000869 -0.000001393 -0.000000866 22 6 -0.000000735 -0.000000762 -0.000000309 23 6 -0.000000277 0.000000557 0.000000282 24 6 0.000000694 0.000000942 0.000000356 25 6 0.000000742 0.000000234 0.000000061 26 6 0.000000720 0.000000242 0.000000186 27 6 0.000001410 0.000001549 0.000000643 28 6 0.000001529 0.000001976 0.000001060 29 6 0.000001406 0.000001239 0.000000448 30 6 0.000000666 0.000000047 -0.000000185 31 6 0.000000164 -0.000000334 -0.000000264 32 1 -0.000003139 0.000003222 0.000002929 33 1 -0.000002299 0.000000872 0.000001264 34 1 0.000000418 0.000000544 0.000000256 35 1 0.000000426 -0.000002035 -0.000001422 36 1 -0.000000777 -0.000003577 -0.000002148 37 1 -0.000001530 -0.000002286 -0.000001156 38 1 -0.000001483 -0.000001123 -0.000000380 39 1 0.000001357 0.000001828 0.000000916 40 1 0.000001342 0.000000620 0.000000110 41 1 0.000001618 0.000002138 0.000001035 42 1 0.000001585 0.000001594 0.000000707 43 1 0.000000285 -0.000000562 -0.000000466 44 1 -0.000001873 -0.000001033 -0.000000230 45 1 -0.000001792 -0.000000660 0.000000030 46 1 0.000002898 -0.000000345 -0.000000973 47 1 0.000002928 -0.000001978 -0.000002053 48 1 0.000002843 -0.000000851 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000089 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 DE= -4.59D-11 DEPred=-1.67D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00314 0.00348 0.00448 0.00835 Eigenvalues --- 0.00892 0.01041 0.01393 0.01517 0.01648 Eigenvalues --- 0.01804 0.01901 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02189 Eigenvalues --- 0.02195 0.02203 0.02216 0.02219 0.02223 Eigenvalues --- 0.02229 0.02243 0.02250 0.02282 0.02428 Eigenvalues --- 0.02483 0.02529 0.03013 0.03285 0.04505 Eigenvalues --- 0.04793 0.04826 0.05162 0.05488 0.05536 Eigenvalues --- 0.05643 0.05956 0.06212 0.06643 0.06867 Eigenvalues --- 0.07580 0.08410 0.08468 0.09467 0.12479 Eigenvalues --- 0.14907 0.15570 0.15722 0.15899 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16033 0.16153 0.16735 0.18366 Eigenvalues --- 0.19257 0.19355 0.20804 0.22052 0.22155 Eigenvalues --- 0.22659 0.22955 0.23390 0.23560 0.23940 Eigenvalues --- 0.24274 0.24660 0.24888 0.24987 0.25022 Eigenvalues --- 0.25088 0.25385 0.25846 0.25975 0.26614 Eigenvalues --- 0.28182 0.29230 0.30203 0.30381 0.30841 Eigenvalues --- 0.31621 0.33307 0.34429 0.34467 0.34532 Eigenvalues --- 0.34680 0.34745 0.34923 0.35004 0.35303 Eigenvalues --- 0.35360 0.35391 0.35412 0.35429 0.35474 Eigenvalues --- 0.35754 0.35912 0.35957 0.36487 0.36963 Eigenvalues --- 0.40391 0.41104 0.41798 0.41957 0.42304 Eigenvalues --- 0.43160 0.43767 0.45376 0.45710 0.46341 Eigenvalues --- 0.46436 0.46918 0.46960 0.47242 0.47404 Eigenvalues --- 0.47793 0.47862 0.49054 0.50601 0.52204 Eigenvalues --- 0.52428 0.53716 0.54218 0.55775 0.59333 Eigenvalues --- 0.64090 0.67552 1.26691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.96653379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49089627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.256875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700014 2 9 0 -2.025399 10.793234 2.825092 3 9 0 2.451674 9.492858 0.044068 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149280 5.102095 6 7 0 2.097039 10.862114 5.947815 7 7 0 2.723919 12.460373 4.473068 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275747 11.919163 10 6 0 3.051920 11.675321 5.531688 11 6 0 1.478415 12.094222 4.228384 12 6 0 -0.145749 10.401602 5.140513 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317737 4.367627 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201395 7.295551 8.057926 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017747 4.747215 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325510 10.352124 24 6 0 2.254648 5.360310 8.967731 25 6 0 1.298013 5.921770 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025188 28 6 0 1.340238 9.811709 0.731407 29 6 0 0.380232 10.610022 0.125278 30 6 0 -0.763061 10.931693 0.851017 31 6 0 -0.904334 10.449553 2.143188 32 1 0 4.018654 11.706878 6.015543 33 1 0 0.832296 12.479285 3.452398 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739347 7.102443 8.975454 37 1 0 -0.985505 6.858436 10.482490 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945512 8.554070 40 1 0 1.458381 5.944524 7.063048 41 1 0 1.968578 8.716733 2.471415 42 1 0 0.527763 10.969064 -0.887537 43 1 0 -1.546207 11.552199 0.428218 44 1 0 -0.971805 11.058744 4.865908 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241201 4.793550 0.000000 5 N 5.409640 3.872006 5.494759 2.820821 0.000000 6 N 5.900386 5.172102 6.070820 3.049361 1.349025 7 N 7.599714 5.296338 5.338192 4.397083 2.190286 8 N 2.553981 5.228186 7.400546 2.733886 4.339816 9 N 9.345938 12.621070 13.042051 8.930293 10.058124 10 C 7.183438 5.820903 5.936111 3.981189 2.079912 11 C 6.562088 3.992306 5.022233 3.733604 1.345459 12 C 4.052523 3.007928 5.791906 2.422980 1.441441 13 C 4.016761 2.879629 4.879137 1.403921 2.474092 14 C 2.853278 2.985674 5.900364 2.440817 3.830927 15 C 3.744952 3.805658 5.650538 2.942636 5.023462 16 C 1.736254 4.197795 7.174053 2.924963 4.243906 17 C 1.715453 6.296611 9.523714 4.946847 5.864748 18 C 2.542175 6.307130 8.760774 4.033851 5.280173 19 C 8.185550 11.506152 12.151091 7.896970 9.060646 20 C 3.980606 7.581421 9.433485 4.692537 5.971662 21 C 4.701471 8.664036 10.771539 6.005364 6.943316 22 C 6.076017 9.885453 11.550580 6.884261 7.844893 23 C 6.760732 10.151471 11.126323 6.686705 7.898277 24 C 6.290505 9.250269 9.836083 5.538531 7.058400 25 C 4.973171 7.935841 8.919433 4.408859 6.047634 26 C 5.252981 2.376876 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644755 3.575618 28 C 7.601593 4.083432 1.345136 4.031296 4.577841 29 C 7.845135 3.620721 2.354894 4.943827 5.055457 30 C 6.921912 2.347262 3.613300 4.794861 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972921 6.895237 6.558645 4.701457 3.121802 33 H 6.741799 3.376788 4.812260 4.220655 2.134195 34 H 4.089753 4.771524 5.745772 0.977842 3.212113 35 H 2.856713 2.263361 6.242250 3.360396 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783306 37 H 4.427794 8.671779 11.301107 6.508266 7.186878 38 H 6.778390 10.746528 12.590829 7.903388 8.684945 39 H 7.116039 9.694864 9.675324 5.733500 7.398534 40 H 4.910517 7.321679 7.927382 3.573673 5.574359 41 H 6.562863 4.515395 2.593793 2.245378 3.690077 42 H 8.884020 4.509231 2.597788 5.988425 6.018290 43 H 7.362232 2.559426 4.513481 5.764924 5.379227 44 H 4.116281 2.312030 6.117381 3.363946 2.073312 45 H 3.467050 3.840522 6.736783 2.723478 2.044203 46 H 4.223234 4.648319 5.540791 2.597672 5.136548 47 H 3.519797 4.382471 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054779 11.118594 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804896 0.000000 11 C 2.203912 1.321067 5.609532 11.213243 2.085665 12 C 2.427737 3.594303 3.341579 9.958147 3.464169 13 C 3.271242 4.338221 2.938146 9.937356 4.232989 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298708 1.376074 6.856900 6.481161 19 C 8.123502 10.249072 6.472282 1.163106 8.961521 20 C 5.543232 7.773831 2.454793 5.390105 6.759363 21 C 6.428021 8.687585 3.724284 4.831489 7.607535 22 C 7.140831 9.393401 4.867667 3.508739 8.206815 23 C 7.074996 9.270487 5.075588 2.592414 8.036634 24 C 6.278103 8.416240 4.238683 3.510313 7.233353 25 C 5.461848 7.628931 2.857962 4.833288 6.554375 26 C 3.973121 4.237703 4.397291 11.261239 4.555876 27 C 4.306020 4.256418 5.162085 11.415145 4.607958 28 C 5.374664 4.788529 6.517170 12.725478 5.426380 29 C 6.075600 5.274462 7.189314 13.820898 6.123892 30 C 5.844858 5.255011 6.664908 13.702744 6.084057 31 C 4.863500 4.757726 5.332416 12.488347 5.351298 32 H 2.100195 2.150191 6.305857 9.492937 1.081520 33 H 3.231397 2.149503 6.096890 12.160649 3.145877 34 H 3.215209 4.952793 1.886205 8.089023 4.320772 35 H 5.083468 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014138 4.065520 5.637404 8.000851 38 H 7.960763 10.200314 5.828468 3.488161 8.998001 39 H 6.553328 8.563007 4.881171 3.491554 7.378254 40 H 5.082747 7.125017 2.510179 5.649857 6.142187 41 H 4.087116 4.311843 4.908374 10.601510 4.392283 42 H 7.013993 5.981905 8.265831 14.819540 6.933731 43 H 6.649467 5.951434 7.426413 14.619590 6.870469 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583564 6.837735 2.961508 9.584247 6.563035 47 H 6.612394 7.834059 3.474203 10.542278 7.678920 48 H 6.031909 6.810615 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545998 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607504 4.329347 4.228259 3.662574 4.347081 19 C 10.255337 8.881939 8.854907 8.891194 9.230868 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277786 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324776 7.873888 23 C 9.144794 7.595421 7.558365 7.516198 7.905335 24 C 8.271005 6.769353 6.535611 6.570655 6.833221 25 C 7.307390 5.578872 5.286463 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534756 3.002505 27 C 3.545134 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700326 29 C 4.499371 5.047047 4.346427 5.135895 5.141436 30 C 4.216906 4.365987 3.844300 4.425989 4.669975 31 C 3.567978 3.092201 2.557179 3.118707 3.627766 32 H 3.129982 4.451031 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818229 34 H 4.332346 2.655349 1.921439 2.481887 3.060528 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953400 5.698799 37 H 8.520458 6.464977 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485355 8.259162 8.860080 39 H 8.524726 7.239024 6.883376 7.046535 7.167074 40 H 6.771595 5.112232 4.579749 4.582270 4.737705 41 H 3.838571 3.799111 2.721611 3.875426 3.839135 42 H 5.323755 6.092045 5.430716 6.189910 6.113293 43 H 4.887064 5.048850 4.694347 5.099591 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768973 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209229 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577021 8.976493 8.526249 12.819069 9.499194 30 C 5.863994 8.199382 7.934065 12.647958 9.046598 31 C 4.512834 6.827461 6.574171 11.411027 7.713874 32 H 6.739379 7.894312 6.994679 8.745361 7.059661 33 H 5.679145 7.568704 7.151864 11.172798 7.997381 34 H 2.424749 4.144300 3.120727 7.025998 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890859 7.114601 6.242679 9.660330 6.848276 42 H 7.645022 10.048100 9.606399 13.834812 10.572075 43 H 6.508522 8.761323 8.637667 13.546559 9.826083 44 H 3.365424 5.085518 4.956763 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800563 4.171947 8.521953 5.053757 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954986 7.855411 6.654592 27 C 8.633056 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912650 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452842 9.326687 30 C 10.267804 11.365243 11.381504 10.296986 9.078122 31 C 8.911558 10.035390 10.113939 9.080416 7.826876 32 H 7.815020 8.242692 7.965939 7.218453 6.735277 33 H 9.003819 9.957522 10.011651 9.117116 8.071565 34 H 5.037908 5.927023 5.773605 4.665952 3.477675 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182376 8.961091 8.579662 7.317755 6.351718 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001602 12.151901 12.251219 11.212015 9.959662 44 H 7.011047 8.165876 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418156 7.396987 7.259352 6.092503 4.865221 47 H 6.812557 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434304 6.219941 7.009738 7.080822 33 H 3.016673 3.475645 3.844184 3.842946 3.421606 34 H 3.193085 3.611551 4.998399 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060251 4.100075 36 H 7.271951 8.292409 9.588923 10.018009 9.196485 37 H 8.273422 9.077521 10.450575 11.100066 10.459740 38 H 9.979010 10.546924 11.932368 12.768443 12.311779 39 H 8.082417 8.108521 9.392302 10.531093 10.517894 40 H 5.845048 6.076025 7.420159 8.429824 8.270186 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969325 4.898442 4.950044 4.022321 45 H 3.452970 4.466229 5.684614 6.107065 5.411058 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682127 6.005825 5.437568 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820246 7.100362 4.729301 3.486570 0.000000 36 H 7.826256 8.696694 8.495365 5.183616 5.218130 37 H 9.080014 8.276631 9.182622 5.566848 6.814245 38 H 10.967351 8.990305 10.795838 6.949301 8.936974 39 H 9.379729 7.272104 9.393678 4.964592 8.061614 40 H 7.076915 6.391948 7.492121 2.708619 5.603834 41 H 3.371056 5.069973 4.050958 3.173843 4.530288 42 H 3.392062 7.770662 4.605273 6.933631 6.069757 43 H 2.137511 7.887319 3.957579 6.553600 4.570696 44 H 2.790855 5.162017 2.696429 3.638413 2.573028 45 H 4.093716 4.605179 3.798233 2.549038 3.051994 46 H 4.262059 7.297027 6.143967 2.625828 3.063587 47 H 4.436295 8.521727 6.748876 3.875790 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189812 8.738260 10.000984 7.256712 5.387814 42 H 11.086179 12.184611 13.839218 11.506475 9.451130 43 H 9.709746 11.110094 13.067579 11.484917 9.192091 44 H 5.972009 7.013470 8.967374 8.253102 6.073588 45 H 4.766367 5.423533 7.242263 6.626370 4.570989 46 H 5.816784 6.864191 8.428457 6.312112 3.970614 47 H 5.434134 7.013628 8.902079 7.516020 5.117377 48 H 6.732834 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946333 4.501837 0.000000 45 H 4.540988 7.162563 6.063697 1.773791 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929753 6.018902 4.919117 4.841879 48 H 3.562176 5.192651 4.591948 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754259930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210376186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000003287 -0.000002075 2 9 -0.000000366 -0.000001597 -0.000000850 3 9 0.000002431 0.000003098 0.000001462 4 8 0.000000789 0.000000744 0.000000570 5 7 -0.000002403 0.000000762 0.000001282 6 7 -0.000002378 0.000001455 0.000001389 7 7 -0.000002776 0.000002443 0.000002526 8 7 0.000000453 -0.000001030 -0.000000934 9 7 -0.000000074 0.000001694 0.000001120 10 6 -0.000002864 0.000002534 0.000002269 11 6 -0.000002401 0.000001035 0.000001360 12 6 -0.000001461 -0.000000251 0.000000097 13 6 0.000000097 -0.000000081 -0.000000160 14 6 0.000000836 -0.000001216 -0.000001138 15 6 0.000002489 -0.000001071 -0.000001357 16 6 0.000000465 -0.000001767 -0.000001184 17 6 -0.000000523 -0.000002862 -0.000001811 18 6 -0.000000010 -0.000001561 -0.000001036 19 6 -0.000000075 0.000001141 0.000000755 20 6 -0.000000068 -0.000000932 -0.000000622 21 6 -0.000000883 -0.000001418 -0.000000694 22 6 -0.000000910 -0.000000758 -0.000000285 23 6 0.000000023 0.000000388 0.000000320 24 6 0.000000769 0.000000950 0.000000494 25 6 0.000000716 0.000000300 -0.000000038 26 6 0.000000524 0.000000404 0.000000031 27 6 0.000001336 0.000001537 0.000000722 28 6 0.000001667 0.000001976 0.000000911 29 6 0.000001323 0.000001244 0.000000468 30 6 0.000000576 0.000000037 -0.000000067 31 6 0.000000213 -0.000000367 -0.000000263 32 1 -0.000003238 0.000003190 0.000002917 33 1 -0.000002398 0.000000941 0.000001124 34 1 0.000000673 0.000000455 0.000000192 35 1 0.000000404 -0.000001995 -0.000001474 36 1 -0.000000859 -0.000003549 -0.000002172 37 1 -0.000001512 -0.000002343 -0.000001163 38 1 -0.000001505 -0.000001141 -0.000000379 39 1 0.000001368 0.000001875 0.000000890 40 1 0.000001373 0.000000672 0.000000089 41 1 0.000001620 0.000002148 0.000001008 42 1 0.000001618 0.000001604 0.000000644 43 1 0.000000298 -0.000000563 -0.000000447 44 1 -0.000001975 -0.000001025 -0.000000235 45 1 -0.000001835 -0.000000753 -0.000000047 46 1 0.000002941 -0.000000337 -0.000000947 47 1 0.000002962 -0.000001909 -0.000002008 48 1 0.000002848 -0.000000814 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000057 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= 2.27D-11 DEPred=-2.26D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00288 0.00329 0.00422 0.00839 Eigenvalues --- 0.00900 0.01052 0.01392 0.01523 0.01650 Eigenvalues --- 0.01804 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02189 Eigenvalues --- 0.02195 0.02203 0.02216 0.02219 0.02223 Eigenvalues --- 0.02228 0.02243 0.02251 0.02284 0.02428 Eigenvalues --- 0.02483 0.02529 0.03038 0.03293 0.04503 Eigenvalues --- 0.04782 0.04822 0.05159 0.05490 0.05544 Eigenvalues --- 0.05645 0.05967 0.06261 0.06651 0.06863 Eigenvalues --- 0.07662 0.08407 0.08460 0.09450 0.12514 Eigenvalues --- 0.15034 0.15599 0.15745 0.15902 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16035 0.16152 0.16777 0.18341 Eigenvalues --- 0.19277 0.19369 0.20709 0.22052 0.22128 Eigenvalues --- 0.22639 0.22960 0.23411 0.23562 0.23945 Eigenvalues --- 0.24297 0.24679 0.24889 0.24988 0.25024 Eigenvalues --- 0.25084 0.25383 0.25844 0.25976 0.26655 Eigenvalues --- 0.28164 0.29256 0.30201 0.30408 0.30920 Eigenvalues --- 0.31438 0.33309 0.34425 0.34468 0.34537 Eigenvalues --- 0.34666 0.34753 0.34954 0.34984 0.35304 Eigenvalues --- 0.35360 0.35391 0.35413 0.35429 0.35475 Eigenvalues --- 0.35754 0.35922 0.35968 0.36474 0.36966 Eigenvalues --- 0.40431 0.41094 0.41823 0.42047 0.42315 Eigenvalues --- 0.43167 0.43707 0.45375 0.45700 0.46294 Eigenvalues --- 0.46465 0.46923 0.46978 0.47245 0.47412 Eigenvalues --- 0.47801 0.47861 0.49132 0.50650 0.52212 Eigenvalues --- 0.52449 0.53711 0.54243 0.55806 0.59320 Eigenvalues --- 0.64206 0.67597 1.26744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.87037898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59894402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.666341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979329 6.700011 2 9 0 -2.025395 10.793246 2.825102 3 9 0 2.451652 9.492837 0.044051 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086033 11.149273 5.102097 6 7 0 2.097040 10.862105 5.947830 7 7 0 2.723955 12.460338 4.473070 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275773 11.919167 10 6 0 3.051935 11.675297 5.531705 11 6 0 1.478450 12.094197 4.228376 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317747 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870664 5.795370 17 6 0 -2.201402 7.295539 8.057922 18 6 0 -0.887284 7.037198 7.762375 19 6 0 3.017754 4.747236 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088993 6.423663 10.051637 22 6 0 0.858273 5.861444 10.892574 23 6 0 2.036644 5.325525 10.352126 24 6 0 2.254677 5.360374 8.967739 25 6 0 1.298038 5.921827 8.135594 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196449 9.331172 2.025180 28 6 0 1.340222 9.811697 0.731397 29 6 0 0.380217 10.610015 0.125272 30 6 0 -0.763069 10.931694 0.851019 31 6 0 -0.904336 10.449558 2.143191 32 1 0 4.018664 11.706849 6.015569 33 1 0 0.832343 12.479258 3.452378 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950305 4.120633 36 1 0 -2.739357 7.102425 8.975447 37 1 0 -0.985553 6.858346 10.482483 38 1 0 0.698610 5.841786 11.965727 39 1 0 3.168238 4.945618 8.554082 40 1 0 1.458426 5.944617 7.063059 41 1 0 1.968566 8.716721 2.471403 42 1 0 0.527744 10.969054 -0.887544 43 1 0 -1.546214 11.552205 0.428223 44 1 0 -0.971793 11.058756 4.865903 45 1 0 -0.284879 10.075116 6.172402 46 1 0 -0.491648 6.482802 3.646397 47 1 0 -2.267377 6.486093 3.597063 48 1 0 -1.343700 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241199 4.793553 0.000000 5 N 5.409655 3.872007 5.494772 2.820815 0.000000 6 N 5.900391 5.172103 6.070853 3.049363 1.349024 7 N 7.599730 5.296349 5.338203 4.397065 2.190287 8 N 2.553981 5.228181 7.400545 2.733885 4.339807 9 N 9.345940 12.621062 13.042055 8.930289 10.058102 10 C 7.183446 5.820910 5.936144 3.981182 2.079912 11 C 6.562109 3.992315 5.022228 3.733584 1.345459 12 C 4.052541 3.007921 5.791910 2.422980 1.441441 13 C 4.016768 2.879626 4.879138 1.403922 2.474091 14 C 2.853277 2.985671 5.900359 2.440818 3.830926 15 C 3.744942 3.805655 5.650528 2.942639 5.023460 16 C 1.736254 4.197792 7.174051 2.924964 4.243905 17 C 1.715453 6.296613 9.523715 4.946851 5.864759 18 C 2.542175 6.307128 8.760775 4.033853 5.280173 19 C 8.185552 11.506143 12.151094 7.896966 9.060626 20 C 3.980607 7.581417 9.433488 4.692537 5.971655 21 C 4.701471 8.664047 10.771559 6.005381 6.943344 22 C 6.076017 9.885460 11.550598 6.884274 7.844912 23 C 6.760733 10.151464 11.126326 6.686703 7.898260 24 C 6.290508 9.250248 9.836069 5.538510 7.058347 25 C 4.973173 7.935821 8.919417 4.408835 6.047581 26 C 5.252984 2.376875 3.627205 2.355872 2.964687 27 C 6.423211 3.627370 2.350859 2.644758 3.575626 28 C 7.601593 4.083432 1.345136 4.031299 4.577853 29 C 7.845134 3.620721 2.354894 4.943829 5.055468 30 C 6.921913 2.347262 3.613300 4.794862 4.640925 31 C 5.589404 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895245 6.558689 4.701453 3.121802 33 H 6.741827 3.376800 4.812230 4.220631 2.134196 34 H 4.089758 4.771521 5.745775 0.977842 3.212104 35 H 2.856714 2.263357 6.242246 3.360397 4.109796 36 H 2.452020 7.208234 10.603323 6.008391 6.783320 37 H 4.427793 8.671804 11.301141 6.508297 7.186938 38 H 6.778389 10.746543 12.590857 7.903409 8.684983 39 H 7.116042 9.694832 9.675294 5.733464 7.398453 40 H 4.910522 7.321645 7.927347 3.573623 5.574270 41 H 6.562864 4.515394 2.593793 2.245382 3.690085 42 H 8.884019 4.509232 2.597788 5.988427 6.018302 43 H 7.362233 2.559426 4.513481 5.764925 5.379235 44 H 4.116307 2.312021 6.117380 3.363946 2.073313 45 H 3.467065 3.840510 6.736789 2.723480 2.044203 46 H 4.223225 4.648315 5.540777 2.597673 5.136544 47 H 3.519779 4.382470 6.628246 3.930018 5.937654 48 H 4.645527 3.479584 4.927673 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406952 6.369978 0.000000 9 N 9.054748 11.118549 7.617961 0.000000 10 C 1.321463 1.358149 5.684368 9.804851 0.000000 11 C 2.203912 1.321067 5.609520 11.213211 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338216 2.938145 9.937352 4.232990 14 C 4.594967 5.837577 2.467948 10.021576 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952208 17 C 5.970719 7.986579 2.304866 7.760597 7.291200 18 C 5.179641 7.298700 1.376074 6.856901 6.481150 19 C 8.123472 10.249030 6.472283 1.163106 8.961478 20 C 5.543216 7.773813 2.454793 5.390106 6.759341 21 C 6.428043 8.687608 3.724289 4.831489 7.607554 22 C 7.140844 9.393413 4.867670 3.508739 8.206824 23 C 7.074970 9.270451 5.075589 2.592414 8.036597 24 C 6.278037 8.416161 4.238680 3.510314 7.233271 25 C 5.461782 7.628856 2.857957 4.833288 6.554297 26 C 3.973134 4.237706 4.397290 11.261236 4.555888 27 C 4.306044 4.256422 5.162084 11.415145 4.607979 28 C 5.374691 4.788542 6.517169 12.725479 5.426409 29 C 6.075625 5.274480 7.189312 13.820897 6.123921 30 C 5.844875 5.255030 6.664905 13.702741 6.084079 31 C 4.863511 4.757738 5.332413 12.488342 5.351312 32 H 2.100195 2.150191 6.305837 9.492881 1.081520 33 H 3.231397 2.149503 6.096882 12.160621 3.145877 34 H 3.215202 4.952772 1.886205 8.089020 4.320757 35 H 5.083465 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878424 3.348576 7.721189 8.143070 37 H 6.789370 9.014200 4.065528 5.637403 8.000908 38 H 7.960797 10.200351 5.828473 3.488161 8.998035 39 H 6.553230 8.562888 4.881165 3.491555 7.378134 40 H 5.082642 7.124902 2.510170 5.649857 6.142069 41 H 4.087142 4.311839 4.908374 10.601512 4.392301 42 H 7.014019 5.981927 8.265829 14.819540 6.933763 43 H 6.649482 5.951456 7.426409 14.619585 6.870491 44 H 3.259904 3.972066 4.056104 10.893669 4.124779 45 H 2.518595 4.198820 2.740973 9.136070 3.755715 46 H 5.583565 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834053 3.474206 10.542288 7.678917 48 H 6.031916 6.810612 4.159314 11.274614 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157782 4.731245 4.782364 3.914766 4.693071 18 C 6.607502 4.329354 4.228261 3.662575 4.347081 19 C 10.255308 8.881933 8.854904 8.891195 9.230876 20 C 7.302612 5.296238 5.227622 4.916970 5.465820 21 C 8.277814 6.320318 6.464064 6.130412 6.765715 22 C 9.145675 7.396443 7.525164 7.324781 7.873889 23 C 9.144770 7.595417 7.558362 7.516199 7.905343 24 C 8.270941 6.769322 6.535592 6.570652 6.833235 25 C 7.307328 5.578840 5.286442 5.210643 5.525607 26 C 3.187484 2.502484 1.520228 2.534753 3.002501 27 C 3.545125 3.557050 2.528892 3.632019 3.689358 28 C 4.178250 4.690029 3.804089 4.784898 4.700316 29 C 4.499375 5.047047 4.346427 5.135890 5.141426 30 C 4.216914 4.365985 3.844299 4.425985 4.669968 31 C 3.567983 3.092198 2.557178 3.118704 3.627761 32 H 3.129982 4.451031 5.157889 6.590124 7.546891 33 H 1.080694 2.850102 3.517552 4.804596 5.818216 34 H 4.332327 2.655349 1.921439 2.481890 3.060535 35 H 4.873928 2.747859 2.170432 1.093238 2.158749 36 H 8.077274 5.684907 5.841264 4.953399 5.698791 37 H 8.520522 6.465033 6.754739 6.299441 7.054213 38 H 9.978346 8.251575 8.485377 8.259169 8.860078 39 H 8.524628 7.238975 6.883344 7.046529 7.167092 40 H 6.771496 5.112173 4.579708 4.582261 4.737726 41 H 3.838557 3.799116 2.721612 3.875423 3.839128 42 H 5.323760 6.092046 5.430716 6.189905 6.113283 43 H 4.887076 5.048846 4.694346 5.099587 5.383616 44 H 2.735374 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507865 2.173174 1.093052 48 H 5.768966 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209226 6.708566 27 C 4.869855 7.216867 6.520711 10.430583 7.315171 28 C 6.130309 8.517753 7.879993 11.763737 8.699986 29 C 6.577018 8.976493 8.526249 12.819068 9.499194 30 C 5.863991 8.199383 7.934065 12.647955 9.046597 31 C 4.512832 6.827463 6.574171 11.411022 7.713873 32 H 6.739370 7.894307 6.994663 8.745307 7.059634 33 H 5.679148 7.568724 7.151868 11.172773 7.997375 34 H 2.424751 4.144304 3.120730 7.025995 3.715783 35 H 2.120862 4.271105 4.331743 9.782497 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890859 7.114604 6.242681 9.660332 6.848279 42 H 7.645019 10.048100 9.606399 13.834812 10.572076 43 H 6.508519 8.761323 8.637666 13.546555 9.826081 44 H 3.365434 5.085540 4.956775 9.801679 6.065381 45 H 2.553874 3.867079 3.481358 8.045466 4.411942 46 H 2.756372 4.800558 4.171950 8.521966 5.053763 47 H 2.703924 4.534183 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954984 7.855392 6.654573 27 C 8.633075 9.528067 9.278425 8.067602 6.997936 28 C 10.019396 10.912667 10.638100 9.406797 8.363911 29 C 10.783247 11.777617 11.630053 10.452825 9.326669 30 C 10.267819 11.365255 11.381501 10.296968 9.078104 31 C 8.911573 10.035402 10.113936 9.080397 7.826857 32 H 7.815034 8.242695 7.965892 7.218359 6.735191 33 H 9.003850 9.957543 10.011632 9.117058 8.071510 34 H 5.037923 5.927035 5.773602 4.665933 3.477652 35 H 6.797532 8.063916 8.384376 7.524866 6.151452 36 H 2.939955 4.261263 5.278523 5.289157 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579665 7.317739 6.351700 42 H 11.861982 12.843991 12.667138 11.470230 10.367491 43 H 11.001615 12.151912 12.251215 11.211997 9.959643 44 H 7.011081 8.165902 8.486417 7.727012 6.498542 45 H 5.331036 6.429764 6.739301 6.040865 4.858967 46 H 6.418156 7.396990 7.259363 6.092522 4.865240 47 H 6.812546 7.961430 8.093355 7.110582 5.799038 48 H 7.820032 8.912546 8.891834 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434331 6.219978 7.009774 7.080849 33 H 3.016656 3.475617 3.844159 3.842931 3.421602 34 H 3.193086 3.611553 4.998402 5.878470 5.632736 35 H 2.760323 4.046644 5.007827 5.060246 4.100071 36 H 7.271955 8.292412 9.588925 10.018010 9.196486 37 H 8.273453 9.077554 10.450607 11.100097 10.459769 38 H 9.979032 10.546949 11.932395 12.768467 12.311800 39 H 8.082385 8.108489 9.392271 10.531063 10.517864 40 H 5.845010 6.075986 7.420123 8.429790 8.270152 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911226 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969324 4.898440 4.950039 4.022314 45 H 3.452970 4.466233 5.684617 6.107065 5.411054 46 H 3.330416 3.686628 4.788999 5.494757 5.261221 47 H 4.010462 4.750093 5.682118 6.005816 5.437562 48 H 2.665608 3.207446 3.968764 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388429 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948029 4.905837 0.000000 35 H 2.820243 7.100360 4.729306 3.486572 0.000000 36 H 7.826258 8.696692 8.495391 5.183621 5.218129 37 H 9.080043 8.276684 9.182689 5.566876 6.814256 38 H 10.967371 8.990334 10.795880 6.949320 8.936981 39 H 9.379698 7.271968 9.393589 4.964559 8.061606 40 H 7.076880 6.391821 7.492031 2.708568 5.603824 41 H 3.371056 5.069999 4.050926 3.173846 4.530286 42 H 3.392062 7.770703 4.605259 6.933633 6.069752 43 H 2.137511 7.887345 3.957584 6.553600 4.570691 44 H 2.790849 5.162017 2.696440 3.638415 2.573030 45 H 4.093711 4.605174 3.798238 2.549040 3.051987 46 H 4.262052 7.297024 6.143947 2.625834 3.063587 47 H 4.436291 8.521725 6.748869 3.875794 2.519325 48 H 3.083323 7.767561 5.618447 3.725691 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189816 8.738294 10.001012 7.256680 5.387774 42 H 11.086179 12.184642 13.839243 11.506445 9.451096 43 H 9.709746 11.110121 13.067598 11.484887 9.192059 44 H 5.972033 7.013529 8.967414 8.253058 6.073538 45 H 4.766384 5.423593 7.242303 6.626323 4.570930 46 H 5.816778 6.864186 8.428457 6.312137 3.970643 47 H 5.434119 7.013605 8.902065 7.516050 5.117415 48 H 6.732826 8.113100 9.909844 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946328 4.501828 0.000000 45 H 4.540996 7.162563 6.063691 1.773791 0.000000 46 H 3.524720 6.459275 6.096524 4.759946 4.396382 47 H 4.917929 6.929744 6.018897 4.919120 4.841876 48 H 3.562171 5.192640 4.591941 4.423300 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756863275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212979463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2499 509. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003269 -0.000002163 2 9 -0.000000501 -0.000001464 -0.000001049 3 9 0.000002418 0.000003127 0.000001451 4 8 0.000000614 0.000000994 0.000000085 5 7 -0.000001884 0.000001003 0.000000687 6 7 -0.000002327 0.000001552 0.000001918 7 7 -0.000003181 0.000002470 0.000002163 8 7 0.000000285 -0.000000917 -0.000000620 9 7 -0.000000090 0.000001718 0.000001107 10 6 -0.000002871 0.000002103 0.000002359 11 6 -0.000002592 0.000001407 0.000001636 12 6 -0.000001617 -0.000000717 0.000000108 13 6 0.000000260 0.000000033 -0.000000093 14 6 0.000000847 -0.000001516 -0.000000956 15 6 0.000002543 -0.000001006 -0.000001250 16 6 0.000000461 -0.000001736 -0.000001360 17 6 -0.000000432 -0.000002828 -0.000001849 18 6 -0.000000021 -0.000001718 -0.000001074 19 6 0.000000077 0.000001016 0.000000872 20 6 -0.000000040 -0.000000913 -0.000000530 21 6 -0.000000863 -0.000001389 -0.000000857 22 6 -0.000000723 -0.000000773 -0.000000314 23 6 -0.000000276 0.000000556 0.000000280 24 6 0.000000697 0.000000941 0.000000376 25 6 0.000000737 0.000000229 0.000000063 26 6 0.000000696 0.000000255 0.000000192 27 6 0.000001413 0.000001552 0.000000639 28 6 0.000001519 0.000001987 0.000001050 29 6 0.000001403 0.000001236 0.000000456 30 6 0.000000677 0.000000041 -0.000000187 31 6 0.000000183 -0.000000339 -0.000000274 32 1 -0.000003137 0.000003223 0.000002931 33 1 -0.000002297 0.000000867 0.000001268 34 1 0.000000432 0.000000528 0.000000266 35 1 0.000000422 -0.000002033 -0.000001426 36 1 -0.000000780 -0.000003579 -0.000002147 37 1 -0.000001533 -0.000002283 -0.000001155 38 1 -0.000001483 -0.000001121 -0.000000383 39 1 0.000001354 0.000001829 0.000000916 40 1 0.000001344 0.000000624 0.000000099 41 1 0.000001618 0.000002138 0.000001034 42 1 0.000001584 0.000001593 0.000000710 43 1 0.000000287 -0.000000565 -0.000000464 44 1 -0.000001878 -0.000001028 -0.000000238 45 1 -0.000001794 -0.000000661 0.000000033 46 1 0.000002897 -0.000000343 -0.000000973 47 1 0.000002928 -0.000001976 -0.000002052 48 1 0.000002844 -0.000000849 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000083 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 37 DE= -4.50D-11 DEPred=-1.67D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00314 0.00350 0.00449 0.00836 Eigenvalues --- 0.00892 0.01042 0.01394 0.01518 0.01649 Eigenvalues --- 0.01804 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02190 Eigenvalues --- 0.02195 0.02203 0.02216 0.02220 0.02223 Eigenvalues --- 0.02230 0.02243 0.02250 0.02283 0.02430 Eigenvalues --- 0.02483 0.02530 0.03041 0.03291 0.04514 Eigenvalues --- 0.04795 0.04826 0.05164 0.05489 0.05537 Eigenvalues --- 0.05644 0.05968 0.06231 0.06643 0.06869 Eigenvalues --- 0.07579 0.08410 0.08468 0.09465 0.12484 Eigenvalues --- 0.14916 0.15584 0.15721 0.15898 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16023 0.16034 0.16152 0.16753 0.18391 Eigenvalues --- 0.19259 0.19372 0.20814 0.22052 0.22154 Eigenvalues --- 0.22659 0.22958 0.23404 0.23566 0.23942 Eigenvalues --- 0.24279 0.24666 0.24888 0.24986 0.25023 Eigenvalues --- 0.25091 0.25384 0.25846 0.25976 0.26683 Eigenvalues --- 0.28192 0.29265 0.30206 0.30383 0.30877 Eigenvalues --- 0.31631 0.33307 0.34428 0.34468 0.34532 Eigenvalues --- 0.34681 0.34746 0.34944 0.35012 0.35303 Eigenvalues --- 0.35360 0.35391 0.35413 0.35429 0.35476 Eigenvalues --- 0.35757 0.35918 0.35972 0.36490 0.36969 Eigenvalues --- 0.40394 0.41097 0.41801 0.41975 0.42306 Eigenvalues --- 0.43160 0.43767 0.45376 0.45754 0.46334 Eigenvalues --- 0.46449 0.46923 0.46969 0.47263 0.47403 Eigenvalues --- 0.47795 0.47866 0.49054 0.50633 0.52206 Eigenvalues --- 0.52441 0.53720 0.54234 0.55774 0.59332 Eigenvalues --- 0.64095 0.67555 1.26714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.91162942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49266025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 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0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.285530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700014 2 9 0 -2.025399 10.793234 2.825093 3 9 0 2.451674 9.492859 0.044068 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149280 5.102095 6 7 0 2.097039 10.862114 5.947815 7 7 0 2.723919 12.460373 4.473068 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275748 11.919163 10 6 0 3.051920 11.675321 5.531689 11 6 0 1.478415 12.094222 4.228384 12 6 0 -0.145749 10.401602 5.140513 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201395 7.295551 8.057926 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017747 4.747215 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088967 6.423709 10.051641 22 6 0 0.858297 5.861485 10.892578 23 6 0 2.036639 5.325510 10.352124 24 6 0 2.254648 5.360309 8.967731 25 6 0 1.298012 5.921769 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025188 28 6 0 1.340238 9.811710 0.731407 29 6 0 0.380232 10.610022 0.125278 30 6 0 -0.763061 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143188 32 1 0 4.018654 11.706879 6.015543 33 1 0 0.832296 12.479285 3.452398 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739347 7.102443 8.975454 37 1 0 -0.985505 6.858437 10.482490 38 1 0 0.698654 5.841866 11.965735 39 1 0 3.168187 4.945510 8.554070 40 1 0 1.458380 5.944523 7.063048 41 1 0 1.968578 8.716734 2.471415 42 1 0 0.527763 10.969065 -0.887536 43 1 0 -1.546207 11.552199 0.428218 44 1 0 -0.971805 11.058744 4.865908 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241201 4.793550 0.000000 5 N 5.409640 3.872006 5.494759 2.820821 0.000000 6 N 5.900386 5.172101 6.070820 3.049361 1.349025 7 N 7.599714 5.296338 5.338193 4.397084 2.190286 8 N 2.553981 5.228186 7.400546 2.733886 4.339816 9 N 9.345938 12.621070 13.042051 8.930293 10.058124 10 C 7.183439 5.820902 5.936111 3.981189 2.079912 11 C 6.562088 3.992306 5.022233 3.733605 1.345459 12 C 4.052523 3.007927 5.791906 2.422980 1.441441 13 C 4.016761 2.879629 4.879137 1.403921 2.474092 14 C 2.853278 2.985673 5.900364 2.440818 3.830927 15 C 3.744952 3.805657 5.650539 2.942636 5.023462 16 C 1.736254 4.197794 7.174053 2.924963 4.243906 17 C 1.715453 6.296610 9.523714 4.946847 5.864748 18 C 2.542175 6.307129 8.760774 4.033851 5.280173 19 C 8.185550 11.506151 12.151091 7.896969 9.060646 20 C 3.980606 7.581420 9.433485 4.692537 5.971662 21 C 4.701471 8.664035 10.771539 6.005364 6.943315 22 C 6.076017 9.885452 11.550580 6.884260 7.844892 23 C 6.760732 10.151470 11.126323 6.686705 7.898277 24 C 6.290505 9.250269 9.836084 5.538531 7.058401 25 C 4.973171 7.935841 8.919434 4.408859 6.047635 26 C 5.252980 2.376876 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644756 3.575617 28 C 7.601593 4.083432 1.345136 4.031296 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921912 2.347262 3.613300 4.794861 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895237 6.558645 4.701458 3.121802 33 H 6.741799 3.376788 4.812259 4.220655 2.134195 34 H 4.089753 4.771523 5.745773 0.977842 3.212113 35 H 2.856713 2.263360 6.242250 3.360396 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783306 37 H 4.427794 8.671778 11.301107 6.508265 7.186876 38 H 6.778390 10.746527 12.590829 7.903387 8.684944 39 H 7.116039 9.694864 9.675325 5.733500 7.398535 40 H 4.910516 7.321679 7.927383 3.573674 5.574360 41 H 6.562863 4.515395 2.593793 2.245378 3.690077 42 H 8.884020 4.509231 2.597788 5.988425 6.018290 43 H 7.362232 2.559426 4.513481 5.764925 5.379227 44 H 4.116281 2.312030 6.117381 3.363946 2.073312 45 H 3.467050 3.840521 6.736783 2.723478 2.044203 46 H 4.223233 4.648319 5.540791 2.597672 5.136548 47 H 3.519797 4.382471 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406967 6.369994 0.000000 9 N 9.054779 11.118594 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804896 0.000000 11 C 2.203912 1.321067 5.609532 11.213243 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937356 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686650 15 C 5.701331 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298708 1.376074 6.856900 6.481161 19 C 8.123502 10.249072 6.472282 1.163106 8.961521 20 C 5.543232 7.773831 2.454793 5.390105 6.759363 21 C 6.428020 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206815 23 C 7.074996 9.270487 5.075588 2.592414 8.036635 24 C 6.278104 8.416241 4.238683 3.510313 7.233354 25 C 5.461849 7.628932 2.857962 4.833288 6.554376 26 C 3.973120 4.237703 4.397291 11.261239 4.555876 27 C 4.306020 4.256418 5.162085 11.415145 4.607958 28 C 5.374663 4.788530 6.517170 12.725478 5.426380 29 C 6.075600 5.274462 7.189314 13.820898 6.123892 30 C 5.844857 5.255011 6.664907 13.702744 6.084057 31 C 4.863500 4.757726 5.332416 12.488346 5.351298 32 H 2.100195 2.150191 6.305858 9.492938 1.081520 33 H 3.231397 2.149503 6.096890 12.160649 3.145877 34 H 3.215209 4.952793 1.886205 8.089023 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789313 9.014136 4.065519 5.637404 8.000850 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553329 8.563009 4.881171 3.491554 7.378256 40 H 5.082749 7.125019 2.510179 5.649857 6.142189 41 H 4.087116 4.311843 4.908375 10.601510 4.392283 42 H 7.013993 5.981905 8.265831 14.819540 6.933730 43 H 6.649467 5.951434 7.426412 14.619589 6.870469 44 H 3.259907 3.972061 4.056100 10.893673 4.124778 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583564 6.837735 2.961507 9.584247 6.563035 47 H 6.612394 7.834059 3.474204 10.542278 7.678920 48 H 6.031909 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545998 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347081 19 C 10.255337 8.881938 8.854907 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320287 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324776 7.873888 23 C 9.144794 7.595421 7.558364 7.516198 7.905335 24 C 8.271005 6.769353 6.535611 6.570655 6.833221 25 C 7.307390 5.578872 5.286463 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534756 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700326 29 C 4.499370 5.047046 4.346427 5.135895 5.141435 30 C 4.216905 4.365987 3.844300 4.425989 4.669974 31 C 3.567978 3.092200 2.557179 3.118707 3.627766 32 H 3.129982 4.451031 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818229 34 H 4.332346 2.655349 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953400 5.698799 37 H 8.520456 6.464976 6.754706 6.299429 7.054218 38 H 9.978305 8.251537 8.485354 8.259162 8.860080 39 H 8.524727 7.239025 6.883376 7.046535 7.167074 40 H 6.771597 5.112233 4.579749 4.582270 4.737704 41 H 3.838571 3.799111 2.721611 3.875426 3.839135 42 H 5.323754 6.092045 5.430716 6.189910 6.113293 43 H 4.887063 5.048849 4.694347 5.099591 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768973 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209229 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577021 8.976493 8.526249 12.819069 9.499193 30 C 5.863994 8.199382 7.934065 12.647958 9.046597 31 C 4.512833 6.827460 6.574171 11.411026 7.713874 32 H 6.739379 7.894312 6.994679 8.745361 7.059662 33 H 5.679145 7.568703 7.151864 11.172798 7.997381 34 H 2.424749 4.144300 3.120727 7.025998 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890859 7.114601 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834812 10.572075 43 H 6.508521 8.761322 8.637667 13.546559 9.826083 44 H 3.365424 5.085518 4.956763 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800563 4.171947 8.521953 5.053757 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954986 7.855411 6.654592 27 C 8.633056 9.528050 9.278425 8.067620 6.997955 28 C 10.019378 10.912650 10.638099 9.406814 8.363928 29 C 10.783230 11.777602 11.630053 10.452842 9.326687 30 C 10.267803 11.365242 11.381504 10.296986 9.078122 31 C 8.911558 10.035390 10.113939 9.080415 7.826876 32 H 7.815019 8.242691 7.965939 7.218454 6.735278 33 H 9.003818 9.957522 10.011651 9.117116 8.071565 34 H 5.037907 5.927023 5.773605 4.665952 3.477675 35 H 6.797527 8.063912 8.384376 7.524871 6.151458 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182376 8.961091 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001601 12.151901 12.251218 11.212015 9.959662 44 H 7.011047 8.165876 8.486417 7.727037 6.498567 45 H 5.331002 6.429738 6.739303 6.040893 4.858999 46 H 6.418156 7.396987 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110561 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434304 6.219941 7.009738 7.080821 33 H 3.016673 3.475645 3.844184 3.842945 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271951 8.292409 9.588923 10.018009 9.196485 37 H 8.273421 9.077521 10.450574 11.100066 10.459739 38 H 9.979009 10.546924 11.932368 12.768442 12.311778 39 H 8.082417 8.108521 9.392303 10.531094 10.517895 40 H 5.845048 6.076026 7.420160 8.429825 8.270187 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950043 4.022320 45 H 3.452970 4.466229 5.684613 6.107065 5.411058 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820245 7.100362 4.729301 3.486570 0.000000 36 H 7.826256 8.696694 8.495365 5.183616 5.218130 37 H 9.080013 8.276630 9.182621 5.566848 6.814245 38 H 10.967350 8.990304 10.795837 6.949301 8.936974 39 H 9.379729 7.272106 9.393679 4.964592 8.061614 40 H 7.076915 6.391950 7.492122 2.708619 5.603834 41 H 3.371056 5.069973 4.050958 3.173843 4.530288 42 H 3.392062 7.770662 4.605272 6.933631 6.069757 43 H 2.137511 7.887319 3.957578 6.553600 4.570696 44 H 2.790854 5.162017 2.696429 3.638413 2.573028 45 H 4.093716 4.605179 3.798233 2.549038 3.051994 46 H 4.262059 7.297027 6.143967 2.625828 3.063587 47 H 4.436294 8.521728 6.748876 3.875790 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189812 8.738260 10.000984 7.256713 5.387815 42 H 11.086179 12.184610 13.839218 11.506476 9.451130 43 H 9.709746 11.110093 13.067578 11.484917 9.192092 44 H 5.972009 7.013469 8.967373 8.253102 6.073589 45 H 4.766367 5.423532 7.242262 6.626370 4.570990 46 H 5.816784 6.864191 8.428457 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516019 5.117377 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946332 4.501836 0.000000 45 H 4.540988 7.162563 6.063697 1.773792 0.000000 46 H 3.524731 6.459287 6.096532 4.759945 4.396381 47 H 4.917937 6.929753 6.018902 4.919117 4.841879 48 H 3.562176 5.192651 4.591948 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754552295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210668525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2615 482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2837 2430. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000304 -0.000003282 -0.000002070 2 9 -0.000000382 -0.000001583 -0.000000866 3 9 0.000002429 0.000003099 0.000001465 4 8 0.000000785 0.000000762 0.000000550 5 7 -0.000002371 0.000000715 0.000001256 6 7 -0.000002398 0.000001494 0.000001428 7 7 -0.000002752 0.000002403 0.000002489 8 7 0.000000456 -0.000001019 -0.000000926 9 7 -0.000000071 0.000001692 0.000001123 10 6 -0.000002873 0.000002531 0.000002266 11 6 -0.000002435 0.000001099 0.000001406 12 6 -0.000001440 -0.000000254 0.000000095 13 6 0.000000081 -0.000000094 -0.000000146 14 6 0.000000845 -0.000001213 -0.000001136 15 6 0.000002480 -0.000001082 -0.000001362 16 6 0.000000463 -0.000001782 -0.000001188 17 6 -0.000000512 -0.000002863 -0.000001813 18 6 -0.000000021 -0.000001575 -0.000001031 19 6 -0.000000077 0.000001143 0.000000754 20 6 -0.000000068 -0.000000926 -0.000000627 21 6 -0.000000883 -0.000001424 -0.000000689 22 6 -0.000000921 -0.000000749 -0.000000283 23 6 0.000000030 0.000000384 0.000000319 24 6 0.000000768 0.000000949 0.000000489 25 6 0.000000722 0.000000304 -0.000000039 26 6 0.000000549 0.000000388 0.000000033 27 6 0.000001330 0.000001533 0.000000731 28 6 0.000001669 0.000001976 0.000000903 29 6 0.000001326 0.000001242 0.000000470 30 6 0.000000568 0.000000040 -0.000000063 31 6 0.000000218 -0.000000364 -0.000000280 32 1 -0.000003238 0.000003188 0.000002917 33 1 -0.000002400 0.000000947 0.000001123 34 1 0.000000655 0.000000470 0.000000176 35 1 0.000000411 -0.000002003 -0.000001468 36 1 -0.000000860 -0.000003545 -0.000002175 37 1 -0.000001510 -0.000002346 -0.000001163 38 1 -0.000001505 -0.000001142 -0.000000378 39 1 0.000001370 0.000001875 0.000000890 40 1 0.000001374 0.000000669 0.000000094 41 1 0.000001622 0.000002146 0.000001012 42 1 0.000001618 0.000001604 0.000000644 43 1 0.000000298 -0.000000563 -0.000000447 44 1 -0.000001965 -0.000001030 -0.000000224 45 1 -0.000001832 -0.000000752 -0.000000050 46 1 0.000002943 -0.000000338 -0.000000946 47 1 0.000002963 -0.000001909 -0.000002009 48 1 0.000002847 -0.000000816 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001480 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 0.000000050 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= 1.55D-11 DEPred=-2.29D-11 R=-6.76D-01 Trust test=-6.76D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00289 0.00330 0.00422 0.00840 Eigenvalues --- 0.00900 0.01053 0.01393 0.01524 0.01650 Eigenvalues --- 0.01804 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02190 Eigenvalues --- 0.02195 0.02203 0.02216 0.02220 0.02224 Eigenvalues --- 0.02229 0.02243 0.02251 0.02284 0.02430 Eigenvalues --- 0.02483 0.02530 0.03052 0.03295 0.04512 Eigenvalues --- 0.04783 0.04822 0.05161 0.05491 0.05544 Eigenvalues --- 0.05645 0.05975 0.06265 0.06652 0.06866 Eigenvalues --- 0.07666 0.08407 0.08462 0.09451 0.12518 Eigenvalues --- 0.15039 0.15609 0.15745 0.15902 0.15997 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16010 Eigenvalues --- 0.16022 0.16035 0.16152 0.16794 0.18373 Eigenvalues --- 0.19281 0.19387 0.20725 0.22052 0.22136 Eigenvalues --- 0.22640 0.22962 0.23421 0.23568 0.23948 Eigenvalues --- 0.24302 0.24683 0.24891 0.24988 0.25025 Eigenvalues --- 0.25088 0.25386 0.25845 0.25982 0.26726 Eigenvalues --- 0.28178 0.29288 0.30206 0.30408 0.30943 Eigenvalues --- 0.31494 0.33309 0.34425 0.34469 0.34537 Eigenvalues --- 0.34668 0.34753 0.34971 0.34995 0.35304 Eigenvalues --- 0.35360 0.35391 0.35414 0.35429 0.35477 Eigenvalues --- 0.35758 0.35925 0.35988 0.36479 0.36972 Eigenvalues --- 0.40424 0.41091 0.41824 0.42057 0.42316 Eigenvalues --- 0.43171 0.43715 0.45375 0.45734 0.46294 Eigenvalues --- 0.46477 0.46925 0.46982 0.47267 0.47416 Eigenvalues --- 0.47802 0.47865 0.49134 0.50677 0.52213 Eigenvalues --- 0.52461 0.53718 0.54260 0.55807 0.59320 Eigenvalues --- 0.64210 0.67601 1.26766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.07436083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60125196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08371 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 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0.00000 0.00000 0.00000 -3.13843 D30 0.93047 -0.00000 0.00000 -0.00001 -0.00001 0.93046 D31 3.05380 0.00000 0.00000 -0.00001 -0.00001 3.05380 D32 -1.11630 -0.00000 0.00000 -0.00001 -0.00001 -1.11631 D33 3.05354 -0.00000 0.00000 -0.00001 -0.00001 3.05353 D34 -1.10631 0.00000 0.00000 -0.00001 -0.00001 -1.10632 D35 1.00677 -0.00000 0.00000 -0.00001 -0.00001 1.00676 D36 -1.13115 -0.00000 0.00000 -0.00001 -0.00001 -1.13115 D37 0.99219 0.00000 0.00000 -0.00001 -0.00001 0.99218 D38 3.10527 -0.00000 0.00000 -0.00001 -0.00001 3.10526 D39 -1.03538 -0.00000 0.00000 -0.00000 -0.00000 -1.03538 D40 1.08406 -0.00000 0.00000 -0.00000 -0.00000 1.08405 D41 -3.13326 0.00000 0.00000 -0.00000 -0.00000 -3.13326 D42 3.13197 -0.00000 0.00000 -0.00000 -0.00000 3.13196 D43 -1.03179 -0.00000 0.00000 -0.00000 -0.00000 -1.03179 D44 1.03408 -0.00000 0.00000 -0.00000 -0.00000 1.03408 D45 1.03612 0.00000 0.00000 -0.00000 -0.00000 1.03612 D46 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12764 D47 -1.06176 0.00000 0.00000 -0.00000 -0.00000 -1.06176 D48 -0.03704 0.00000 0.00000 0.00001 0.00001 -0.03704 D49 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D50 2.03826 0.00000 0.00000 0.00001 0.00001 2.03827 D51 -1.06289 -0.00000 0.00000 0.00000 0.00000 -1.06289 D52 -2.14330 0.00000 0.00000 0.00000 0.00000 -2.14329 D53 1.03873 0.00000 0.00000 0.00000 0.00000 1.03874 D54 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D55 3.10156 0.00000 0.00000 -0.00000 -0.00000 3.10156 D56 -1.08607 0.00000 0.00000 -0.00000 -0.00000 -1.08607 D57 -1.11501 -0.00000 0.00000 -0.00000 -0.00000 -1.11502 D58 0.98216 -0.00000 0.00000 -0.00000 -0.00000 0.98215 D59 3.07771 -0.00000 0.00000 -0.00000 -0.00000 3.07771 D60 3.09041 0.00000 0.00000 -0.00000 -0.00000 3.09041 D61 -1.09561 -0.00000 0.00000 -0.00000 -0.00000 -1.09561 D62 0.99995 0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33820 0.00000 0.00000 0.00002 0.00002 2.33822 D64 -0.80416 0.00000 0.00000 0.00001 0.00001 -0.80415 D65 -1.81087 0.00000 0.00000 0.00002 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0.00000 0.00000 -0.00000 -0.00000 3.14158 D85 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D86 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D87 -3.11442 0.00000 0.00000 -0.00000 -0.00000 -3.11443 D88 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D89 3.13925 -0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D91 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D92 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13020 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D95 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13358 -0.00000 0.00000 0.00000 0.00000 -3.13357 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00462 -0.00000 0.00000 0.00000 0.00000 0.00462 D101 -3.10258 -0.00000 0.00000 -0.00000 -0.00000 -3.10258 D102 0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 -0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.680137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.979329 6.700011 2 9 0 -2.025395 10.793246 2.825102 3 9 0 2.451652 9.492837 0.044052 4 8 0 1.048677 8.394975 4.494277 5 7 0 1.086033 11.149273 5.102097 6 7 0 2.097040 10.862105 5.947831 7 7 0 2.723956 12.460337 4.473070 8 7 0 -0.528070 7.361692 6.474257 9 7 0 3.815131 4.275774 11.919167 10 6 0 3.051935 11.675296 5.531705 11 6 0 1.478450 12.094197 4.228377 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086174 9.166727 4.198456 14 6 0 -1.387630 8.317747 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870664 5.795370 17 6 0 -2.201402 7.295539 8.057922 18 6 0 -0.887284 7.037198 7.762375 19 6 0 3.017755 4.747237 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088994 6.423662 10.051637 22 6 0 0.858273 5.861443 10.892574 23 6 0 2.036644 5.325525 10.352126 24 6 0 2.254678 5.360375 8.967739 25 6 0 1.298039 5.921828 8.135594 26 6 0 0.055860 9.646920 2.763069 27 6 0 1.196448 9.331171 2.025180 28 6 0 1.340222 9.811697 0.731397 29 6 0 0.380217 10.610015 0.125272 30 6 0 -0.763069 10.931695 0.851018 31 6 0 -0.904336 10.449558 2.143191 32 1 0 4.018664 11.706848 6.015569 33 1 0 0.832344 12.479258 3.452378 34 1 0 0.863561 7.954281 5.347328 35 1 0 -2.244387 8.950305 4.120633 36 1 0 -2.739358 7.102424 8.975446 37 1 0 -0.985554 6.858345 10.482483 38 1 0 0.698610 5.841785 11.965727 39 1 0 3.168239 4.945621 8.554082 40 1 0 1.458427 5.944619 7.063059 41 1 0 1.968566 8.716720 2.471403 42 1 0 0.527745 10.969054 -0.887544 43 1 0 -1.546214 11.552206 0.428222 44 1 0 -0.971793 11.058756 4.865904 45 1 0 -0.284879 10.075116 6.172402 46 1 0 -0.491648 6.482802 3.646396 47 1 0 -2.267378 6.486093 3.597063 48 1 0 -1.343701 7.408186 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241199 4.793553 0.000000 5 N 5.409656 3.872008 5.494772 2.820815 0.000000 6 N 5.900391 5.172103 6.070853 3.049363 1.349024 7 N 7.599730 5.296350 5.338203 4.397065 2.190287 8 N 2.553981 5.228182 7.400545 2.733885 4.339807 9 N 9.345940 12.621063 13.042054 8.930290 10.058101 10 C 7.183447 5.820910 5.936144 3.981182 2.079912 11 C 6.562109 3.992316 5.022228 3.733584 1.345459 12 C 4.052541 3.007922 5.791910 2.422980 1.441441 13 C 4.016768 2.879626 4.879138 1.403922 2.474091 14 C 2.853277 2.985671 5.900359 2.440818 3.830926 15 C 3.744942 3.805655 5.650528 2.942639 5.023461 16 C 1.736254 4.197793 7.174051 2.924964 4.243905 17 C 1.715453 6.296614 9.523715 4.946851 5.864759 18 C 2.542175 6.307129 8.760775 4.033853 5.280173 19 C 8.185552 11.506144 12.151094 7.896967 9.060626 20 C 3.980607 7.581418 9.433487 4.692537 5.971654 21 C 4.701471 8.664048 10.771559 6.005382 6.943344 22 C 6.076017 9.885461 11.550598 6.884275 7.844912 23 C 6.760733 10.151465 11.126326 6.686703 7.898260 24 C 6.290508 9.250249 9.836068 5.538510 7.058346 25 C 4.973173 7.935821 8.919416 4.408835 6.047580 26 C 5.252985 2.376875 3.627205 2.355872 2.964687 27 C 6.423211 3.627370 2.350859 2.644758 3.575626 28 C 7.601593 4.083432 1.345136 4.031299 4.577853 29 C 7.845135 3.620721 2.354894 4.943829 5.055468 30 C 6.921914 2.347262 3.613300 4.794862 4.640925 31 C 5.589405 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558689 4.701453 3.121802 33 H 6.741827 3.376801 4.812230 4.220630 2.134196 34 H 4.089758 4.771522 5.745775 0.977842 3.212103 35 H 2.856714 2.263358 6.242246 3.360397 4.109796 36 H 2.452020 7.208235 10.603323 6.008391 6.783320 37 H 4.427793 8.671806 11.301141 6.508297 7.186939 38 H 6.778389 10.746544 12.590857 7.903410 8.684984 39 H 7.116042 9.694833 9.675293 5.733464 7.398451 40 H 4.910522 7.321645 7.927346 3.573623 5.574268 41 H 6.562864 4.515394 2.593793 2.245381 3.690084 42 H 8.884019 4.509232 2.597788 5.988427 6.018302 43 H 7.362234 2.559426 4.513481 5.764925 5.379236 44 H 4.116308 2.312022 6.117380 3.363946 2.073313 45 H 3.467066 3.840511 6.736789 2.723480 2.044202 46 H 4.223225 4.648315 5.540777 2.597673 5.136544 47 H 3.519779 4.382471 6.628246 3.930018 5.937654 48 H 4.645527 3.479584 4.927673 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406952 6.369977 0.000000 9 N 9.054747 11.118548 7.617961 0.000000 10 C 1.321463 1.358149 5.684367 9.804849 0.000000 11 C 2.203912 1.321067 5.609520 11.213210 2.085665 12 C 2.427736 3.594304 3.341578 9.958139 3.464169 13 C 3.271245 4.338215 2.938145 9.937353 4.232990 14 C 4.594967 5.837577 2.467948 10.021576 5.686647 15 C 5.701333 6.828670 3.158161 10.330169 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952207 17 C 5.970719 7.986580 2.304866 7.760597 7.291201 18 C 5.179641 7.298700 1.376074 6.856901 6.481150 19 C 8.123472 10.249029 6.472283 1.163106 8.961477 20 C 5.543215 7.773812 2.454793 5.390106 6.759341 21 C 6.428043 8.687608 3.724289 4.831489 7.607554 22 C 7.140844 9.393413 4.867671 3.508739 8.206824 23 C 7.074969 9.270450 5.075589 2.592414 8.036596 24 C 6.278035 8.416159 4.238680 3.510314 7.233269 25 C 5.461780 7.628854 2.857957 4.833288 6.554295 26 C 3.973134 4.237706 4.397290 11.261237 4.555888 27 C 4.306044 4.256421 5.162084 11.415145 4.607979 28 C 5.374692 4.788541 6.517169 12.725479 5.426409 29 C 6.075625 5.274480 7.189312 13.820897 6.123921 30 C 5.844875 5.255030 6.664905 13.702741 6.084080 31 C 4.863512 4.757738 5.332413 12.488342 5.351313 32 H 2.100195 2.150191 6.305837 9.492879 1.081520 33 H 3.231397 2.149503 6.096882 12.160620 3.145877 34 H 3.215201 4.952771 1.886205 8.089020 4.320756 35 H 5.083465 6.093354 3.317979 10.926396 6.121089 36 H 6.833184 8.878424 3.348576 7.721189 8.143070 37 H 6.789371 9.014201 4.065529 5.637403 8.000909 38 H 7.960798 10.200352 5.828474 3.488161 8.998035 39 H 6.553228 8.562886 4.881165 3.491555 7.378131 40 H 5.082640 7.124899 2.510170 5.649857 6.142066 41 H 4.087142 4.311838 4.908374 10.601512 4.392301 42 H 7.014020 5.981927 8.265829 14.819539 6.933763 43 H 6.649482 5.951457 7.426410 14.619585 6.870492 44 H 3.259904 3.972066 4.056104 10.893668 4.124779 45 H 2.518595 4.198820 2.740973 9.136069 3.755715 46 H 5.583565 6.837720 2.961515 9.584261 6.563030 47 H 6.612393 7.834053 3.474207 10.542288 7.678917 48 H 6.031917 6.810612 4.159314 11.274615 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157783 4.731245 4.782364 3.914766 4.693071 18 C 6.607502 4.329354 4.228261 3.662575 4.347081 19 C 10.255307 8.881932 8.854904 8.891195 9.230877 20 C 7.302612 5.296238 5.227622 4.916970 5.465820 21 C 8.277814 6.320318 6.464065 6.130413 6.765716 22 C 9.145675 7.396443 7.525164 7.324781 7.873890 23 C 9.144770 7.595417 7.558363 7.516199 7.905343 24 C 8.270940 6.769322 6.535592 6.570652 6.833235 25 C 7.307327 5.578840 5.286442 5.210643 5.525607 26 C 3.187484 2.502484 1.520228 2.534754 3.002501 27 C 3.545125 3.557050 2.528892 3.632019 3.689358 28 C 4.178251 4.690029 3.804089 4.784898 4.700317 29 C 4.499375 5.047047 4.346427 5.135890 5.141426 30 C 4.216914 4.365985 3.844299 4.425986 4.669968 31 C 3.567984 3.092198 2.557178 3.118704 3.627762 32 H 3.129982 4.451031 5.157889 6.590124 7.546891 33 H 1.080694 2.850102 3.517552 4.804596 5.818217 34 H 4.332326 2.655349 1.921439 2.481890 3.060535 35 H 4.873928 2.747859 2.170432 1.093238 2.158749 36 H 8.077275 5.684908 5.841264 4.953399 5.698790 37 H 8.520523 6.465034 6.754740 6.299441 7.054213 38 H 9.978347 8.251575 8.485377 8.259170 8.860078 39 H 8.524627 7.238974 6.883344 7.046529 7.167093 40 H 6.771494 5.112172 4.579707 4.582261 4.737727 41 H 3.838557 3.799116 2.721612 3.875423 3.839128 42 H 5.323761 6.092046 5.430716 6.189906 6.113283 43 H 4.887076 5.048847 4.694346 5.099588 5.383616 44 H 2.735374 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507865 2.173174 1.093052 48 H 5.768966 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708566 27 C 4.869855 7.216867 6.520711 10.430582 7.315170 28 C 6.130309 8.517753 7.879993 11.763737 8.699986 29 C 6.577018 8.976494 8.526249 12.819068 9.499194 30 C 5.863992 8.199383 7.934065 12.647955 9.046597 31 C 4.512833 6.827464 6.574171 11.411023 7.713874 32 H 6.739370 7.894307 6.994662 8.745306 7.059633 33 H 5.679148 7.568725 7.151868 11.172772 7.997375 34 H 2.424751 4.144304 3.120730 7.025995 3.715783 35 H 2.120862 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026051 2.680510 4.594612 2.152365 41 H 4.890858 7.114603 6.242681 9.660332 6.848279 42 H 7.645019 10.048100 9.606399 13.834811 10.572076 43 H 6.508519 8.761324 8.637667 13.546555 9.826081 44 H 3.365434 5.085541 4.956775 9.801679 6.065381 45 H 2.553874 3.867079 3.481358 8.045466 4.411941 46 H 2.756372 4.800558 4.171950 8.521966 5.053763 47 H 2.703924 4.534183 4.422466 9.434052 5.598217 48 H 3.435145 5.727661 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003474 8.954984 7.855392 6.654572 27 C 8.633075 9.528067 9.278425 8.067602 6.997936 28 C 10.019397 10.912667 10.638100 9.406797 8.363910 29 C 10.783247 11.777617 11.630053 10.452824 9.326669 30 C 10.267819 11.365256 11.381502 10.296968 9.078104 31 C 8.911573 10.035402 10.113936 9.080397 7.826857 32 H 7.815034 8.242694 7.965891 7.218357 6.735188 33 H 9.003850 9.957543 10.011631 9.117057 8.071510 34 H 5.037924 5.927036 5.773603 4.665933 3.477652 35 H 6.797532 8.063916 8.384376 7.524866 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579664 7.317738 6.351700 42 H 11.861983 12.843992 12.667138 11.470230 10.367490 43 H 11.001616 12.151913 12.251216 11.211997 9.959643 44 H 7.011081 8.165902 8.486417 7.727012 6.498541 45 H 5.331037 6.429764 6.739301 6.040864 4.858966 46 H 6.418157 7.396990 7.259364 6.092523 4.865241 47 H 6.812546 7.961430 8.093355 7.110583 5.799039 48 H 7.820032 8.912546 8.891835 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434331 6.219978 7.009774 7.080849 33 H 3.016656 3.475617 3.844159 3.842931 3.421603 34 H 3.193086 3.611552 4.998402 5.878470 5.632736 35 H 2.760323 4.046644 5.007828 5.060246 4.100072 36 H 7.271955 8.292412 9.588925 10.018010 9.196486 37 H 8.273454 9.077554 10.450608 11.100098 10.459770 38 H 9.979033 10.546950 11.932395 12.768468 12.311801 39 H 8.082385 8.108488 9.392271 10.531062 10.517864 40 H 5.845009 6.075985 7.420122 8.429789 8.270152 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969324 4.898440 4.950039 4.022315 45 H 3.452970 4.466233 5.684617 6.107065 5.411055 46 H 3.330416 3.686627 4.788999 5.494757 5.261221 47 H 4.010462 4.750093 5.682118 6.005816 5.437562 48 H 2.665608 3.207447 3.968765 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388429 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948029 4.905836 0.000000 35 H 2.820243 7.100360 4.729307 3.486572 0.000000 36 H 7.826259 8.696692 8.495392 5.183621 5.218129 37 H 9.080044 8.276685 9.182690 5.566877 6.814257 38 H 10.967371 8.990334 10.795881 6.949321 8.936981 39 H 9.379698 7.271965 9.393587 4.964559 8.061606 40 H 7.076880 6.391818 7.492029 2.708568 5.603824 41 H 3.371056 5.069998 4.050926 3.173845 4.530286 42 H 3.392062 7.770703 4.605260 6.933632 6.069753 43 H 2.137511 7.887346 3.957585 6.553600 4.570692 44 H 2.790849 5.162017 2.696440 3.638415 2.573031 45 H 4.093712 4.605174 3.798238 2.549040 3.051987 46 H 4.262052 7.297024 6.143947 2.625835 3.063587 47 H 4.436292 8.521724 6.748869 3.875794 2.519325 48 H 3.083323 7.767561 5.618448 3.725691 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189815 8.738294 10.001012 7.256679 5.387772 42 H 11.086179 12.184643 13.839244 11.506444 9.451095 43 H 9.709747 11.110123 13.067599 11.484887 9.192059 44 H 5.972034 7.013530 8.967415 8.253057 6.073537 45 H 4.766385 5.423593 7.242304 6.626322 4.570929 46 H 5.816778 6.864186 8.428457 6.312137 3.970644 47 H 5.434118 7.013605 8.902065 7.516051 5.117416 48 H 6.732825 8.113100 9.909844 8.021486 5.636996 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946329 4.501829 0.000000 45 H 4.540996 7.162563 6.063691 1.773791 0.000000 46 H 3.524720 6.459275 6.096524 4.759947 4.396382 47 H 4.917929 6.929744 6.018897 4.919120 4.841876 48 H 3.562171 5.192641 4.591941 4.423300 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756518048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212634272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000218 -0.000003274 -0.000002169 2 9 -0.000000476 -0.000001486 -0.000001023 3 9 0.000002425 0.000003125 0.000001447 4 8 0.000000631 0.000000966 0.000000118 5 7 -0.000001933 0.000001085 0.000000730 6 7 -0.000002291 0.000001491 0.000001863 7 7 -0.000003224 0.000002527 0.000002214 8 7 0.000000279 -0.000000930 -0.000000636 9 7 -0.000000093 0.000001718 0.000001104 10 6 -0.000002858 0.000002106 0.000002370 11 6 -0.000002549 0.000001308 0.000001556 12 6 -0.000001641 -0.000000704 0.000000108 13 6 0.000000270 0.000000045 -0.000000112 14 6 0.000000845 -0.000001501 -0.000000958 15 6 0.000002548 -0.000000999 -0.000001248 16 6 0.000000455 -0.000001725 -0.000001352 17 6 -0.000000435 -0.000002827 -0.000001852 18 6 -0.000000008 -0.000001707 -0.000001068 19 6 0.000000077 0.000001019 0.000000873 20 6 -0.000000039 -0.000000916 -0.000000533 21 6 -0.000000861 -0.000001386 -0.000000858 22 6 -0.000000715 -0.000000778 -0.000000316 23 6 -0.000000280 0.000000557 0.000000279 24 6 0.000000695 0.000000942 0.000000383 25 6 0.000000733 0.000000227 0.000000065 26 6 0.000000664 0.000000277 0.000000184 27 6 0.000001421 0.000001554 0.000000630 28 6 0.000001511 0.000001987 0.000001061 29 6 0.000001405 0.000001237 0.000000450 30 6 0.000000682 0.000000038 -0.000000185 31 6 0.000000174 -0.000000343 -0.000000254 32 1 -0.000003135 0.000003227 0.000002934 33 1 -0.000002293 0.000000861 0.000001272 34 1 0.000000460 0.000000506 0.000000286 35 1 0.000000413 -0.000002021 -0.000001436 36 1 -0.000000782 -0.000003581 -0.000002144 37 1 -0.000001535 -0.000002280 -0.000001154 38 1 -0.000001483 -0.000001120 -0.000000384 39 1 0.000001352 0.000001829 0.000000915 40 1 0.000001344 0.000000626 0.000000095 41 1 0.000001615 0.000002143 0.000001028 42 1 0.000001585 0.000001593 0.000000708 43 1 0.000000286 -0.000000564 -0.000000463 44 1 -0.000001892 -0.000001023 -0.000000252 45 1 -0.000001800 -0.000000665 0.000000035 46 1 0.000002897 -0.000000343 -0.000000973 47 1 0.000002929 -0.000001973 -0.000002050 48 1 0.000002845 -0.000000848 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000075 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 39 DE= -2.18D-11 DEPred=-1.68D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00351 0.00450 0.00837 Eigenvalues --- 0.00892 0.01043 0.01396 0.01519 0.01649 Eigenvalues --- 0.01804 0.01902 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02191 Eigenvalues --- 0.02195 0.02203 0.02216 0.02221 0.02223 Eigenvalues --- 0.02231 0.02243 0.02251 0.02283 0.02431 Eigenvalues --- 0.02483 0.02531 0.03050 0.03292 0.04518 Eigenvalues --- 0.04799 0.04827 0.05166 0.05489 0.05538 Eigenvalues --- 0.05644 0.05976 0.06249 0.06643 0.06869 Eigenvalues --- 0.07579 0.08410 0.08467 0.09462 0.12489 Eigenvalues --- 0.14922 0.15594 0.15722 0.15898 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16035 0.16151 0.16766 0.18405 Eigenvalues --- 0.19261 0.19386 0.20822 0.22052 0.22153 Eigenvalues --- 0.22661 0.22960 0.23414 0.23573 0.23943 Eigenvalues --- 0.24284 0.24671 0.24889 0.24986 0.25024 Eigenvalues --- 0.25094 0.25382 0.25846 0.25977 0.26746 Eigenvalues --- 0.28196 0.29293 0.30207 0.30385 0.30904 Eigenvalues --- 0.31612 0.33307 0.34427 0.34469 0.34532 Eigenvalues --- 0.34680 0.34747 0.34957 0.35019 0.35304 Eigenvalues --- 0.35360 0.35391 0.35413 0.35430 0.35478 Eigenvalues --- 0.35759 0.35922 0.35992 0.36492 0.36973 Eigenvalues --- 0.40400 0.41092 0.41806 0.41990 0.42307 Eigenvalues --- 0.43157 0.43761 0.45376 0.45774 0.46326 Eigenvalues --- 0.46461 0.46926 0.46976 0.47279 0.47404 Eigenvalues --- 0.47796 0.47869 0.49055 0.50659 0.52209 Eigenvalues --- 0.52458 0.53728 0.54249 0.55772 0.59333 Eigenvalues --- 0.64101 0.67556 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.68487046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49474612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 0.00000 0.00000 0.00000 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0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000211 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.307734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979339 6.700014 2 9 0 -2.025398 10.793233 2.825093 3 9 0 2.451674 9.492859 0.044068 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149280 5.102095 6 7 0 2.097039 10.862114 5.947815 7 7 0 2.723918 12.460374 4.473068 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275747 11.919163 10 6 0 3.051920 11.675322 5.531689 11 6 0 1.478415 12.094222 4.228384 12 6 0 -0.145749 10.401602 5.140513 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201395 7.295551 8.057926 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017747 4.747215 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088967 6.423710 10.051641 22 6 0 0.858297 5.861486 10.892578 23 6 0 2.036639 5.325510 10.352124 24 6 0 2.254647 5.360308 8.967731 25 6 0 1.298012 5.921768 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331180 2.025188 28 6 0 1.340238 9.811710 0.731407 29 6 0 0.380231 10.610023 0.125278 30 6 0 -0.763061 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706880 6.015543 33 1 0 0.832295 12.479285 3.452398 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739347 7.102443 8.975454 37 1 0 -0.985504 6.858439 10.482490 38 1 0 0.698655 5.841868 11.965735 39 1 0 3.168186 4.945509 8.554070 40 1 0 1.458379 5.944521 7.063048 41 1 0 1.968578 8.716734 2.471414 42 1 0 0.527763 10.969065 -0.887536 43 1 0 -1.546208 11.552199 0.428219 44 1 0 -0.971805 11.058743 4.865908 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408173 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793551 0.000000 5 N 5.409640 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172101 6.070820 3.049361 1.349025 7 N 7.599714 5.296337 5.338193 4.397084 2.190286 8 N 2.553981 5.228185 7.400547 2.733886 4.339816 9 N 9.345938 12.621069 13.042052 8.930292 10.058124 10 C 7.183438 5.820902 5.936111 3.981190 2.079912 11 C 6.562088 3.992306 5.022233 3.733605 1.345459 12 C 4.052523 3.007927 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985673 5.900364 2.440818 3.830927 15 C 3.744952 3.805657 5.650539 2.942636 5.023462 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864747 18 C 2.542175 6.307128 8.760774 4.033851 5.280173 19 C 8.185550 11.506150 12.151091 7.896969 9.060646 20 C 3.980606 7.581420 9.433486 4.692536 5.971662 21 C 4.701471 8.664034 10.771539 6.005363 6.943314 22 C 6.076017 9.885451 11.550580 6.884260 7.844891 23 C 6.760732 10.151470 11.126324 6.686705 7.898277 24 C 6.290505 9.250268 9.836085 5.538531 7.058401 25 C 4.973170 7.935841 8.919434 4.408859 6.047635 26 C 5.252980 2.376876 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644756 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794861 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895236 6.558645 4.701458 3.121802 33 H 6.741799 3.376788 4.812259 4.220656 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212113 35 H 2.856713 2.263359 6.242250 3.360396 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301107 6.508264 7.186875 38 H 6.778390 10.746525 12.590828 7.903386 8.684943 39 H 7.116039 9.694863 9.675326 5.733500 7.398536 40 H 4.910516 7.321678 7.927384 3.573674 5.574361 41 H 6.562863 4.515395 2.593793 2.245379 3.690077 42 H 8.884020 4.509231 2.597788 5.988425 6.018289 43 H 7.362231 2.559426 4.513481 5.764925 5.379227 44 H 4.116281 2.312029 6.117380 3.363946 2.073312 45 H 3.467050 3.840521 6.736783 2.723478 2.044203 46 H 4.223233 4.648319 5.540792 2.597672 5.136549 47 H 3.519797 4.382470 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406967 6.369994 0.000000 9 N 9.054779 11.118595 7.617960 0.000000 10 C 1.321463 1.358149 5.684386 9.804897 0.000000 11 C 2.203912 1.321067 5.609532 11.213243 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937356 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686650 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298708 1.376074 6.856900 6.481162 19 C 8.123502 10.249073 6.472282 1.163106 8.961522 20 C 5.543232 7.773831 2.454793 5.390105 6.759363 21 C 6.428020 8.687583 3.724284 4.831489 7.607533 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074996 9.270487 5.075588 2.592414 8.036635 24 C 6.278105 8.416243 4.238683 3.510313 7.233355 25 C 5.461850 7.628933 2.857962 4.833288 6.554377 26 C 3.973120 4.237703 4.397291 11.261239 4.555876 27 C 4.306019 4.256419 5.162085 11.415145 4.607958 28 C 5.374663 4.788530 6.517170 12.725478 5.426380 29 C 6.075599 5.274462 7.189314 13.820898 6.123892 30 C 5.844857 5.255011 6.664907 13.702744 6.084056 31 C 4.863499 4.757726 5.332415 12.488346 5.351297 32 H 2.100195 2.150191 6.305858 9.492938 1.081520 33 H 3.231397 2.149503 6.096890 12.160649 3.145877 34 H 3.215209 4.952794 1.886205 8.089023 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789312 9.014135 4.065519 5.637404 8.000849 38 H 7.960761 10.200312 5.828468 3.488161 8.997999 39 H 6.553330 8.563011 4.881171 3.491554 7.378258 40 H 5.082750 7.125021 2.510179 5.649857 6.142191 41 H 4.087116 4.311844 4.908375 10.601511 4.392283 42 H 7.013992 5.981905 8.265831 14.819540 6.933730 43 H 6.649466 5.951434 7.426412 14.619589 6.870469 44 H 3.259907 3.972060 4.056100 10.893673 4.124778 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583564 6.837736 2.961507 9.584246 6.563036 47 H 6.612394 7.834060 3.474204 10.542278 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545998 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157768 4.731229 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347081 19 C 10.255337 8.881938 8.854907 8.891194 9.230867 20 C 7.302622 5.296235 5.227621 4.916969 5.465816 21 C 8.277784 6.320287 6.464046 6.130406 6.765717 22 C 9.145656 7.396419 7.525149 7.324775 7.873888 23 C 9.144795 7.595421 7.558364 7.516198 7.905335 24 C 8.271006 6.769353 6.535611 6.570655 6.833221 25 C 7.307391 5.578873 5.286463 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534756 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700326 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216905 4.365986 3.844300 4.425989 4.669974 31 C 3.567978 3.092200 2.557179 3.118707 3.627766 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953400 5.698799 37 H 8.520455 6.464975 6.754705 6.299429 7.054218 38 H 9.978304 8.251536 8.485354 8.259162 8.860080 39 H 8.524728 7.239026 6.883376 7.046535 7.167073 40 H 6.771598 5.112234 4.579750 4.582270 4.737704 41 H 3.838571 3.799111 2.721611 3.875426 3.839135 42 H 5.323754 6.092045 5.430716 6.189910 6.113293 43 H 4.887063 5.048849 4.694347 5.099591 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768973 4.234172 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209229 6.708566 27 C 4.869856 7.216865 6.520710 10.430583 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577021 8.976493 8.526249 12.819069 9.499193 30 C 5.863993 8.199381 7.934064 12.647958 9.046597 31 C 4.512833 6.827460 6.574170 11.411026 7.713874 32 H 6.739379 7.894312 6.994680 8.745361 7.059662 33 H 5.679145 7.568703 7.151864 11.172798 7.997381 34 H 2.424749 4.144300 3.120727 7.025997 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941644 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508521 8.761322 8.637666 13.546559 9.826082 44 H 3.365424 5.085517 4.956763 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800563 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422469 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855411 6.654592 27 C 8.633056 9.528050 9.278425 8.067620 6.997956 28 C 10.019377 10.912650 10.638099 9.406814 8.363929 29 C 10.783229 11.777601 11.630053 10.452842 9.326687 30 C 10.267802 11.365242 11.381503 10.296986 9.078122 31 C 8.911557 10.035389 10.113938 9.080415 7.826876 32 H 7.815019 8.242691 7.965940 7.218456 6.735280 33 H 9.003817 9.957521 10.011651 9.117117 8.071566 34 H 5.037907 5.927022 5.773604 4.665952 3.477675 35 H 6.797526 8.063912 8.384376 7.524871 6.151458 36 H 2.939961 4.261266 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182376 8.961091 8.579663 7.317756 6.351720 42 H 11.861965 12.843975 12.667138 11.470247 10.367509 43 H 11.001600 12.151900 12.251218 11.212015 9.959662 44 H 7.011046 8.165875 8.486417 7.727038 6.498568 45 H 5.331001 6.429737 6.739302 6.040894 4.858999 46 H 6.418156 7.396987 7.259352 6.092503 4.865221 47 H 6.812558 7.961438 8.093348 7.110561 5.799017 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434304 6.219941 7.009738 7.080821 33 H 3.016672 3.475645 3.844184 3.842945 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292409 9.588923 10.018009 9.196484 37 H 8.273420 9.077520 10.450574 11.100065 10.459738 38 H 9.979008 10.546923 11.932367 12.768442 12.311777 39 H 8.082417 8.108522 9.392304 10.531094 10.517895 40 H 5.845049 6.076027 7.420161 8.429826 8.270187 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950043 4.022319 45 H 3.452970 4.466229 5.684613 6.107064 5.411057 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905858 0.000000 35 H 2.820245 7.100362 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495364 5.183616 5.218130 37 H 9.080012 8.276629 9.182619 5.566847 6.814244 38 H 10.967349 8.990303 10.795836 6.949300 8.936974 39 H 9.379729 7.272108 9.393681 4.964592 8.061614 40 H 7.076916 6.391952 7.492124 2.708620 5.603834 41 H 3.371056 5.069973 4.050958 3.173843 4.530288 42 H 3.392062 7.770662 4.605272 6.933631 6.069756 43 H 2.137511 7.887319 3.957578 6.553600 4.570695 44 H 2.790854 5.162017 2.696429 3.638413 2.573027 45 H 4.093716 4.605179 3.798233 2.549039 3.051994 46 H 4.262059 7.297028 6.143968 2.625828 3.063587 47 H 4.436294 8.521728 6.748876 3.875790 2.519324 48 H 3.083328 7.767553 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738260 10.000984 7.256714 5.387816 42 H 11.086178 12.184609 13.839217 11.506476 9.451131 43 H 9.709745 11.110092 13.067577 11.484918 9.192092 44 H 5.972009 7.013468 8.967373 8.253103 6.073590 45 H 4.766367 5.423530 7.242262 6.626371 4.570991 46 H 5.816784 6.864191 8.428457 6.312111 3.970613 47 H 5.434135 7.013629 8.902080 7.516019 5.117376 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946332 4.501835 0.000000 45 H 4.540989 7.162562 6.063696 1.773792 0.000000 46 H 3.524732 6.459287 6.096532 4.759945 4.396381 47 H 4.917937 6.929753 6.018901 4.919116 4.841879 48 H 3.562176 5.192651 4.591948 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754868119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210984320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000305 -0.000003281 -0.000002062 2 9 -0.000000410 -0.000001563 -0.000000883 3 9 0.000002425 0.000003100 0.000001468 4 8 0.000000775 0.000000787 0.000000522 5 7 -0.000002341 0.000000647 0.000001223 6 7 -0.000002427 0.000001544 0.000001473 7 7 -0.000002715 0.000002357 0.000002447 8 7 0.000000455 -0.000001011 -0.000000922 9 7 -0.000000070 0.000001691 0.000001124 10 6 -0.000002882 0.000002531 0.000002254 11 6 -0.000002469 0.000001175 0.000001474 12 6 -0.000001418 -0.000000265 0.000000093 13 6 0.000000065 -0.000000104 -0.000000130 14 6 0.000000854 -0.000001220 -0.000001134 15 6 0.000002473 -0.000001088 -0.000001364 16 6 0.000000471 -0.000001792 -0.000001191 17 6 -0.000000508 -0.000002865 -0.000001808 18 6 -0.000000033 -0.000001581 -0.000001030 19 6 -0.000000077 0.000001143 0.000000754 20 6 -0.000000070 -0.000000923 -0.000000630 21 6 -0.000000884 -0.000001427 -0.000000685 22 6 -0.000000930 -0.000000745 -0.000000282 23 6 0.000000036 0.000000381 0.000000319 24 6 0.000000769 0.000000949 0.000000487 25 6 0.000000725 0.000000307 -0.000000041 26 6 0.000000576 0.000000368 0.000000044 27 6 0.000001324 0.000001530 0.000000739 28 6 0.000001667 0.000001983 0.000000890 29 6 0.000001326 0.000001239 0.000000477 30 6 0.000000566 0.000000042 -0.000000063 31 6 0.000000235 -0.000000361 -0.000000307 32 1 -0.000003239 0.000003184 0.000002915 33 1 -0.000002402 0.000000953 0.000001120 34 1 0.000000633 0.000000486 0.000000161 35 1 0.000000417 -0.000002013 -0.000001461 36 1 -0.000000860 -0.000003542 -0.000002178 37 1 -0.000001509 -0.000002348 -0.000001163 38 1 -0.000001506 -0.000001142 -0.000000378 39 1 0.000001371 0.000001875 0.000000889 40 1 0.000001375 0.000000667 0.000000097 41 1 0.000001625 0.000002142 0.000001017 42 1 0.000001618 0.000001603 0.000000648 43 1 0.000000299 -0.000000564 -0.000000447 44 1 -0.000001953 -0.000001034 -0.000000211 45 1 -0.000001828 -0.000000749 -0.000000052 46 1 0.000002944 -0.000000338 -0.000000945 47 1 0.000002964 -0.000001911 -0.000002010 48 1 0.000002847 -0.000000818 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 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 0.000000045 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 40 DE= -3.18D-12 DEPred=-2.31D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00288 0.00330 0.00422 0.00841 Eigenvalues --- 0.00900 0.01055 0.01395 0.01526 0.01650 Eigenvalues --- 0.01805 0.01903 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02195 0.02203 0.02217 0.02221 0.02224 Eigenvalues --- 0.02229 0.02243 0.02252 0.02284 0.02432 Eigenvalues --- 0.02483 0.02531 0.03052 0.03292 0.04516 Eigenvalues --- 0.04783 0.04822 0.05163 0.05493 0.05545 Eigenvalues --- 0.05645 0.05981 0.06260 0.06652 0.06870 Eigenvalues --- 0.07672 0.08407 0.08464 0.09453 0.12521 Eigenvalues --- 0.15045 0.15619 0.15745 0.15902 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16022 0.16036 0.16152 0.16807 0.18392 Eigenvalues --- 0.19286 0.19399 0.20738 0.22052 0.22141 Eigenvalues --- 0.22640 0.22964 0.23429 0.23576 0.23950 Eigenvalues --- 0.24307 0.24684 0.24891 0.24989 0.25025 Eigenvalues --- 0.25091 0.25391 0.25846 0.25987 0.26790 Eigenvalues --- 0.28199 0.29312 0.30211 0.30407 0.30948 Eigenvalues --- 0.31548 0.33309 0.34426 0.34469 0.34536 Eigenvalues --- 0.34670 0.34752 0.34976 0.35012 0.35304 Eigenvalues --- 0.35360 0.35391 0.35414 0.35430 0.35479 Eigenvalues --- 0.35761 0.35928 0.36010 0.36484 0.36975 Eigenvalues --- 0.40415 0.41089 0.41826 0.42057 0.42315 Eigenvalues --- 0.43172 0.43727 0.45375 0.45757 0.46291 Eigenvalues --- 0.46485 0.46926 0.46983 0.47284 0.47420 Eigenvalues --- 0.47803 0.47869 0.49136 0.50697 0.52210 Eigenvalues --- 0.52476 0.53724 0.54275 0.55808 0.59319 Eigenvalues --- 0.64219 0.67605 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.60822786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60334374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.748624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.979328 6.700011 2 9 0 -2.025395 10.793247 2.825101 3 9 0 2.451652 9.492836 0.044052 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086033 11.149272 5.102097 6 7 0 2.097040 10.862105 5.947831 7 7 0 2.723957 12.460336 4.473070 8 7 0 -0.528070 7.361692 6.474257 9 7 0 3.815132 4.275775 11.919167 10 6 0 3.051936 11.675295 5.531705 11 6 0 1.478451 12.094197 4.228377 12 6 0 -0.145744 10.401608 5.140511 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387631 8.317747 4.367629 15 6 0 -1.372950 7.095186 3.442899 16 6 0 -1.517969 7.870664 5.795371 17 6 0 -2.201403 7.295538 8.057922 18 6 0 -0.887285 7.037198 7.762375 19 6 0 3.017755 4.747237 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088994 6.423661 10.051637 22 6 0 0.858273 5.861442 10.892574 23 6 0 2.036644 5.325526 10.352126 24 6 0 2.254678 5.360377 8.967739 25 6 0 1.298039 5.921830 8.135594 26 6 0 0.055860 9.646920 2.763069 27 6 0 1.196448 9.331171 2.025180 28 6 0 1.340222 9.811697 0.731397 29 6 0 0.380218 10.610015 0.125272 30 6 0 -0.763069 10.931695 0.851018 31 6 0 -0.904337 10.449558 2.143190 32 1 0 4.018665 11.706846 6.015569 33 1 0 0.832345 12.479258 3.452378 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950306 4.120634 36 1 0 -2.739358 7.102423 8.975446 37 1 0 -0.985555 6.858342 10.482483 38 1 0 0.698609 5.841783 11.965727 39 1 0 3.168240 4.945623 8.554082 40 1 0 1.458428 5.944621 7.063059 41 1 0 1.968565 8.716720 2.471403 42 1 0 0.527745 10.969054 -0.887544 43 1 0 -1.546213 11.552206 0.428222 44 1 0 -0.971793 11.058757 4.865904 45 1 0 -0.284879 10.075116 6.172402 46 1 0 -0.491649 6.482803 3.646396 47 1 0 -2.267378 6.486093 3.597063 48 1 0 -1.343702 7.408186 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241199 4.793552 0.000000 5 N 5.409656 3.872009 5.494772 2.820814 0.000000 6 N 5.900392 5.172104 6.070853 3.049363 1.349024 7 N 7.599731 5.296351 5.338202 4.397064 2.190287 8 N 2.553981 5.228183 7.400545 2.733885 4.339806 9 N 9.345940 12.621063 13.042054 8.930290 10.058101 10 C 7.183447 5.820911 5.936144 3.981181 2.079912 11 C 6.562110 3.992316 5.022228 3.733584 1.345459 12 C 4.052542 3.007922 5.791910 2.422979 1.441441 13 C 4.016768 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985672 5.900359 2.440818 3.830926 15 C 3.744941 3.805656 5.650528 2.942639 5.023461 16 C 1.736254 4.197794 7.174050 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946851 5.864759 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185552 11.506145 12.151093 7.896967 9.060625 20 C 3.980607 7.581419 9.433487 4.692537 5.971654 21 C 4.701471 8.664049 10.771558 6.005382 6.943345 22 C 6.076017 9.885462 11.550598 6.884275 7.844912 23 C 6.760733 10.151466 11.126325 6.686703 7.898259 24 C 6.290508 9.250249 9.836067 5.538510 7.058345 25 C 4.973174 7.935822 8.919415 4.408834 6.047579 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575626 28 C 7.601594 4.083432 1.345136 4.031298 4.577853 29 C 7.845135 3.620721 2.354894 4.943829 5.055469 30 C 6.921915 2.347262 3.613300 4.794862 4.640926 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895246 6.558688 4.701452 3.121802 33 H 6.741828 3.376801 4.812230 4.220630 2.134196 34 H 4.089758 4.771522 5.745774 0.977842 3.212103 35 H 2.856714 2.263359 6.242246 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008392 6.783321 37 H 4.427793 8.671807 11.301141 6.508298 7.186940 38 H 6.778389 10.746546 12.590857 7.903411 8.684985 39 H 7.116042 9.694833 9.675291 5.733463 7.398449 40 H 4.910522 7.321645 7.927344 3.573622 5.574266 41 H 6.562864 4.515394 2.593793 2.245381 3.690084 42 H 8.884020 4.509232 2.597788 5.988426 6.018303 43 H 7.362235 2.559426 4.513481 5.764925 5.379237 44 H 4.116309 2.312023 6.117380 3.363946 2.073313 45 H 3.467067 3.840512 6.736789 2.723480 2.044202 46 H 4.223225 4.648316 5.540776 2.597673 5.136544 47 H 3.519778 4.382472 6.628245 3.930018 5.937654 48 H 4.645526 3.479584 4.927673 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406951 6.369976 0.000000 9 N 9.054746 11.118546 7.617961 0.000000 10 C 1.321463 1.358149 5.684366 9.804848 0.000000 11 C 2.203912 1.321067 5.609519 11.213209 2.085665 12 C 2.427736 3.594304 3.341577 9.958139 3.464169 13 C 3.271246 4.338215 2.938145 9.937353 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330169 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952207 17 C 5.970719 7.986580 2.304866 7.760597 7.291201 18 C 5.179641 7.298700 1.376074 6.856901 6.481149 19 C 8.123471 10.249028 6.472283 1.163106 8.961476 20 C 5.543215 7.773812 2.454793 5.390106 6.759340 21 C 6.428044 8.687609 3.724289 4.831489 7.607554 22 C 7.140844 9.393413 4.867671 3.508739 8.206824 23 C 7.074968 9.270449 5.075589 2.592414 8.036594 24 C 6.278033 8.416157 4.238680 3.510314 7.233266 25 C 5.461779 7.628852 2.857957 4.833288 6.554293 26 C 3.973135 4.237706 4.397290 11.261237 4.555888 27 C 4.306045 4.256421 5.162083 11.415144 4.607979 28 C 5.374693 4.788541 6.517168 12.725478 5.426409 29 C 6.075626 5.274480 7.189312 13.820897 6.123922 30 C 5.844876 5.255031 6.664905 13.702741 6.084080 31 C 4.863512 4.757738 5.332414 12.488343 5.351313 32 H 2.100195 2.150191 6.305836 9.492877 1.081520 33 H 3.231397 2.149503 6.096881 12.160619 3.145877 34 H 3.215201 4.952770 1.886205 8.089021 4.320756 35 H 5.083465 6.093354 3.317978 10.926396 6.121089 36 H 6.833184 8.878425 3.348576 7.721189 8.143070 37 H 6.789372 9.014203 4.065529 5.637403 8.000911 38 H 7.960798 10.200352 5.828474 3.488161 8.998036 39 H 6.553226 8.562882 4.881165 3.491555 7.378128 40 H 5.082637 7.124896 2.510170 5.649857 6.142063 41 H 4.087143 4.311837 4.908374 10.601511 4.392300 42 H 7.014021 5.981927 8.265829 14.819539 6.933763 43 H 6.649483 5.951457 7.426410 14.619586 6.870492 44 H 3.259904 3.972066 4.056104 10.893668 4.124779 45 H 2.518595 4.198820 2.740972 9.136069 3.755715 46 H 5.583565 6.837719 2.961515 9.584261 6.563030 47 H 6.612393 7.834053 3.474207 10.542288 7.678916 48 H 6.031917 6.810611 4.159314 11.274615 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952545 2.505983 1.501771 2.481234 17 C 7.157783 4.731246 4.782365 3.914766 4.693071 18 C 6.607502 4.329354 4.228261 3.662575 4.347081 19 C 10.255306 8.881932 8.854904 8.891195 9.230877 20 C 7.302611 5.296238 5.227622 4.916970 5.465820 21 C 8.277815 6.320319 6.464066 6.130413 6.765716 22 C 9.145675 7.396444 7.525165 7.324781 7.873890 23 C 9.144769 7.595417 7.558363 7.516200 7.905344 24 C 8.270938 6.769321 6.535591 6.570652 6.833236 25 C 7.307326 5.578839 5.286441 5.210643 5.525608 26 C 3.187484 2.502484 1.520228 2.534754 3.002501 27 C 3.545125 3.557050 2.528891 3.632019 3.689358 28 C 4.178251 4.690029 3.804089 4.784898 4.700316 29 C 4.499376 5.047048 4.346427 5.135891 5.141426 30 C 4.216915 4.365986 3.844299 4.425986 4.669968 31 C 3.567985 3.092199 2.557179 3.118705 3.627762 32 H 3.129982 4.451031 5.157889 6.590124 7.546891 33 H 1.080694 2.850102 3.517552 4.804596 5.818217 34 H 4.332326 2.655348 1.921439 2.481890 3.060535 35 H 4.873929 2.747860 2.170432 1.093238 2.158749 36 H 8.077276 5.684908 5.841264 4.953399 5.698790 37 H 8.520525 6.465035 6.754740 6.299442 7.054213 38 H 9.978347 8.251576 8.485378 8.259170 8.860078 39 H 8.524624 7.238972 6.883343 7.046529 7.167093 40 H 6.771492 5.112170 4.579707 4.582261 4.737727 41 H 3.838557 3.799116 2.721612 3.875423 3.839127 42 H 5.323762 6.092047 5.430716 6.189906 6.113283 43 H 4.887077 5.048848 4.694346 5.099588 5.383616 44 H 2.735374 1.090693 2.193076 2.816795 4.230339 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507865 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869854 7.216867 6.520711 10.430582 7.315170 28 C 6.130309 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863992 8.199384 7.934066 12.647955 9.046597 31 C 4.512833 6.827465 6.574172 11.411023 7.713874 32 H 6.739369 7.894307 6.994661 8.745304 7.059632 33 H 5.679148 7.568725 7.151868 11.172771 7.997375 34 H 2.424751 4.144304 3.120730 7.025995 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026051 2.680510 4.594612 2.152365 41 H 4.890858 7.114603 6.242680 9.660331 6.848278 42 H 7.645019 10.048101 9.606399 13.834811 10.572076 43 H 6.508520 8.761325 8.637667 13.546556 9.826082 44 H 3.365435 5.085541 4.956776 9.801678 6.065381 45 H 2.553874 3.867080 3.481359 8.045465 4.411941 46 H 2.756372 4.800558 4.171950 8.521967 5.053764 47 H 2.703924 4.534182 4.422466 9.434053 5.598217 48 H 3.435145 5.727661 5.398548 10.192762 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954984 7.855392 6.654572 27 C 8.633075 9.528067 9.278425 8.067601 6.997935 28 C 10.019397 10.912667 10.638100 9.406796 8.363909 29 C 10.783248 11.777617 11.630053 10.452824 9.326668 30 C 10.267820 11.365256 11.381502 10.296968 9.078103 31 C 8.911574 10.035403 10.113937 9.080397 7.826857 32 H 7.815034 8.242694 7.965889 7.218354 6.735186 33 H 9.003851 9.957543 10.011631 9.117056 8.071508 34 H 5.037924 5.927036 5.773603 4.665933 3.477652 35 H 6.797533 8.063917 8.384376 7.524866 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579664 7.317737 6.351698 42 H 11.861983 12.843992 12.667138 11.470229 10.367490 43 H 11.001617 12.151914 12.251216 11.211997 9.959643 44 H 7.011082 8.165903 8.486417 7.727011 6.498541 45 H 5.331037 6.429764 6.739301 6.040863 4.858965 46 H 6.418157 7.396990 7.259364 6.092523 4.865241 47 H 6.812545 7.961429 8.093356 7.110583 5.799039 48 H 7.820032 8.912547 8.891835 7.767245 6.490871 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434330 6.219978 7.009775 7.080849 33 H 3.016656 3.475617 3.844159 3.842932 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046645 5.007828 5.060247 4.100072 36 H 7.271955 8.292412 9.588925 10.018011 9.196487 37 H 8.273455 9.077555 10.450608 11.100099 10.459771 38 H 9.979033 10.546950 11.932395 12.768468 12.311802 39 H 8.082384 8.108487 9.392269 10.531061 10.517863 40 H 5.845009 6.075984 7.420121 8.429788 8.270151 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898441 4.950040 4.022316 45 H 3.452970 4.466233 5.684617 6.107065 5.411055 46 H 3.330416 3.686627 4.788998 5.494756 5.261221 47 H 4.010462 4.750093 5.682118 6.005816 5.437562 48 H 2.665608 3.207447 3.968765 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388430 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948028 4.905836 0.000000 35 H 2.820244 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696692 8.495392 5.183621 5.218129 37 H 9.080046 8.276686 9.182691 5.566878 6.814257 38 H 10.967372 8.990335 10.795882 6.949321 8.936981 39 H 9.379697 7.271960 9.393585 4.964559 8.061605 40 H 7.076879 6.391814 7.492027 2.708567 5.603824 41 H 3.371056 5.069998 4.050926 3.173845 4.530286 42 H 3.392062 7.770704 4.605261 6.933632 6.069753 43 H 2.137511 7.887346 3.957586 6.553600 4.570693 44 H 2.790850 5.162017 2.696441 3.638414 2.573031 45 H 4.093712 4.605174 3.798238 2.549039 3.051987 46 H 4.262052 7.297023 6.143946 2.625835 3.063587 47 H 4.436292 8.521724 6.748870 3.875794 2.519325 48 H 3.083323 7.767561 5.618448 3.725691 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189815 8.738294 10.001012 7.256678 5.387771 42 H 11.086180 12.184644 13.839244 11.506443 9.451094 43 H 9.709748 11.110124 13.067600 11.484886 9.192058 44 H 5.972035 7.013532 8.967415 8.253056 6.073536 45 H 4.766386 5.423595 7.242305 6.626321 4.570927 46 H 5.816778 6.864186 8.428457 6.312138 3.970645 47 H 5.434117 7.013604 8.902064 7.516052 5.117416 48 H 6.732825 8.113099 9.909844 8.021487 5.636996 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946329 4.501830 0.000000 45 H 4.540995 7.162564 6.063692 1.773791 0.000000 46 H 3.524719 6.459274 6.096524 4.759947 4.396382 47 H 4.917929 6.929744 6.018898 4.919121 4.841876 48 H 3.562171 5.192641 4.591941 4.423300 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756168269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212284531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000027 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2194 1107. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000219 -0.000003274 -0.000002177 2 9 -0.000000437 -0.000001514 -0.000001001 3 9 0.000002437 0.000003122 0.000001439 4 8 0.000000652 0.000000934 0.000000152 5 7 -0.000001974 0.000001190 0.000000777 6 7 -0.000002245 0.000001423 0.000001806 7 7 -0.000003277 0.000002592 0.000002272 8 7 0.000000274 -0.000000935 -0.000000640 9 7 -0.000000095 0.000001718 0.000001102 10 6 -0.000002845 0.000002098 0.000002387 11 6 -0.000002510 0.000001196 0.000001459 12 6 -0.000001671 -0.000000692 0.000000107 13 6 0.000000283 0.000000058 -0.000000134 14 6 0.000000842 -0.000001486 -0.000000960 15 6 0.000002552 -0.000000992 -0.000001246 16 6 0.000000442 -0.000001719 -0.000001348 17 6 -0.000000435 -0.000002821 -0.000001863 18 6 0.000000009 -0.000001707 -0.000001063 19 6 0.000000079 0.000001019 0.000000875 20 6 -0.000000036 -0.000000917 -0.000000534 21 6 -0.000000859 -0.000001385 -0.000000864 22 6 -0.000000707 -0.000000781 -0.000000319 23 6 -0.000000287 0.000000560 0.000000277 24 6 0.000000692 0.000000942 0.000000384 25 6 0.000000732 0.000000226 0.000000070 26 6 0.000000632 0.000000301 0.000000167 27 6 0.000001431 0.000001556 0.000000619 28 6 0.000001503 0.000001981 0.000001085 29 6 0.000001411 0.000001241 0.000000435 30 6 0.000000683 0.000000035 -0.000000180 31 6 0.000000146 -0.000000344 -0.000000218 32 1 -0.000003133 0.000003232 0.000002938 33 1 -0.000002287 0.000000855 0.000001278 34 1 0.000000486 0.000000485 0.000000307 35 1 0.000000405 -0.000002005 -0.000001445 36 1 -0.000000783 -0.000003582 -0.000002140 37 1 -0.000001536 -0.000002279 -0.000001153 38 1 -0.000001483 -0.000001119 -0.000000384 39 1 0.000001351 0.000001828 0.000000916 40 1 0.000001344 0.000000627 0.000000093 41 1 0.000001609 0.000002149 0.000001020 42 1 0.000001585 0.000001595 0.000000704 43 1 0.000000283 -0.000000563 -0.000000463 44 1 -0.000001909 -0.000001018 -0.000000268 45 1 -0.000001807 -0.000000669 0.000000039 46 1 0.000002896 -0.000000343 -0.000000974 47 1 0.000002929 -0.000001972 -0.000002049 48 1 0.000002846 -0.000000846 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001482 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 0.000000070 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 41 DE= 4.87D-11 DEPred=-1.75D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00249 0.00315 0.00353 0.00451 0.00837 Eigenvalues --- 0.00893 0.01044 0.01399 0.01522 0.01649 Eigenvalues --- 0.01805 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02191 Eigenvalues --- 0.02195 0.02203 0.02217 0.02222 0.02223 Eigenvalues --- 0.02232 0.02243 0.02252 0.02283 0.02432 Eigenvalues --- 0.02484 0.02532 0.03053 0.03291 0.04518 Eigenvalues --- 0.04802 0.04827 0.05167 0.05490 0.05539 Eigenvalues --- 0.05645 0.05982 0.06262 0.06642 0.06869 Eigenvalues --- 0.07579 0.08410 0.08466 0.09459 0.12494 Eigenvalues --- 0.14927 0.15603 0.15722 0.15898 0.15996 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16035 0.16150 0.16777 0.18411 Eigenvalues --- 0.19263 0.19397 0.20828 0.22052 0.22150 Eigenvalues --- 0.22662 0.22962 0.23421 0.23583 0.23944 Eigenvalues --- 0.24288 0.24674 0.24889 0.24986 0.25025 Eigenvalues --- 0.25096 0.25378 0.25845 0.25976 0.26805 Eigenvalues --- 0.28201 0.29314 0.30209 0.30386 0.30920 Eigenvalues --- 0.31579 0.33307 0.34426 0.34469 0.34533 Eigenvalues --- 0.34680 0.34748 0.34964 0.35024 0.35304 Eigenvalues --- 0.35360 0.35391 0.35413 0.35430 0.35479 Eigenvalues --- 0.35759 0.35925 0.36013 0.36492 0.36977 Eigenvalues --- 0.40406 0.41089 0.41810 0.41999 0.42308 Eigenvalues --- 0.43154 0.43750 0.45376 0.45776 0.46322 Eigenvalues --- 0.46471 0.46928 0.46982 0.47289 0.47406 Eigenvalues --- 0.47797 0.47870 0.49059 0.50679 0.52210 Eigenvalues --- 0.52479 0.53737 0.54265 0.55771 0.59335 Eigenvalues --- 0.64106 0.67558 1.26756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.39180927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49468525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.432283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979339 6.700014 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451674 9.492860 0.044068 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149280 5.102094 6 7 0 2.097039 10.862114 5.947814 7 7 0 2.723918 12.460375 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275747 11.919163 10 6 0 3.051920 11.675322 5.531689 11 6 0 1.478415 12.094222 4.228384 12 6 0 -0.145749 10.401601 5.140513 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372936 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795368 17 6 0 -2.201395 7.295551 8.057926 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017747 4.747215 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088967 6.423711 10.051641 22 6 0 0.858297 5.861486 10.892578 23 6 0 2.036638 5.325510 10.352124 24 6 0 2.254647 5.360307 8.967731 25 6 0 1.298011 5.921767 8.135587 26 6 0 0.055865 9.646919 2.763071 27 6 0 1.196460 9.331180 2.025188 28 6 0 1.340238 9.811710 0.731407 29 6 0 0.380231 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706880 6.015543 33 1 0 0.832295 12.479285 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244384 8.950291 4.120627 36 1 0 -2.739347 7.102443 8.975454 37 1 0 -0.985503 6.858441 10.482490 38 1 0 0.698655 5.841870 11.965735 39 1 0 3.168185 4.945507 8.554070 40 1 0 1.458378 5.944519 7.063048 41 1 0 1.968579 8.716734 2.471414 42 1 0 0.527762 10.969066 -0.887536 43 1 0 -1.546208 11.552199 0.428220 44 1 0 -0.971805 11.058743 4.865907 45 1 0 -0.284879 10.075109 6.172404 46 1 0 -0.491635 6.482793 3.646402 47 1 0 -2.267364 6.486080 3.597057 48 1 0 -1.343682 7.408173 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793551 0.000000 5 N 5.409640 3.872005 5.494759 2.820822 0.000000 6 N 5.900386 5.172100 6.070819 3.049361 1.349025 7 N 7.599714 5.296337 5.338194 4.397085 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621068 13.042053 8.930292 10.058124 10 C 7.183438 5.820901 5.936112 3.981190 2.079912 11 C 6.562088 3.992305 5.022232 3.733605 1.345459 12 C 4.052523 3.007926 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805657 5.650539 2.942636 5.023462 16 C 1.736254 4.197793 7.174054 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864747 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896969 9.060647 20 C 3.980606 7.581419 9.433486 4.692536 5.971662 21 C 4.701471 8.664033 10.771539 6.005363 6.943314 22 C 6.076017 9.885450 11.550580 6.884259 7.844891 23 C 6.760732 10.151469 11.126324 6.686705 7.898277 24 C 6.290505 9.250268 9.836086 5.538531 7.058402 25 C 4.973170 7.935840 8.919435 4.408859 6.047636 26 C 5.252980 2.376876 3.627205 2.355871 2.964681 27 C 6.423210 3.627370 2.350859 2.644756 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895236 6.558646 4.701459 3.121802 33 H 6.741798 3.376787 4.812259 4.220656 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212114 35 H 2.856713 2.263359 6.242249 3.360396 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783305 37 H 4.427794 8.671775 11.301106 6.508264 7.186874 38 H 6.778390 10.746524 12.590829 7.903386 8.684942 39 H 7.116039 9.694863 9.675327 5.733501 7.398537 40 H 4.910516 7.321678 7.927386 3.573675 5.574363 41 H 6.562863 4.515395 2.593793 2.245379 3.690077 42 H 8.884019 4.509231 2.597788 5.988425 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379226 44 H 4.116280 2.312028 6.117380 3.363946 2.073312 45 H 3.467050 3.840520 6.736783 2.723478 2.044203 46 H 4.223234 4.648318 5.540792 2.597672 5.136549 47 H 3.519797 4.382470 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406967 6.369995 0.000000 9 N 9.054779 11.118596 7.617960 0.000000 10 C 1.321463 1.358149 5.684386 9.804897 0.000000 11 C 2.203912 1.321067 5.609532 11.213243 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837582 2.467947 10.021575 5.686650 15 C 5.701330 6.828678 3.158156 10.330158 6.702250 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298708 1.376074 6.856900 6.481162 19 C 8.123502 10.249073 6.472282 1.163106 8.961522 20 C 5.543232 7.773831 2.454793 5.390105 6.759364 21 C 6.428019 8.687583 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074996 9.270488 5.075588 2.592414 8.036636 24 C 6.278106 8.416244 4.238683 3.510313 7.233356 25 C 5.461851 7.628934 2.857962 4.833288 6.554378 26 C 3.973120 4.237704 4.397291 11.261239 4.555876 27 C 4.306019 4.256419 5.162085 11.415145 4.607959 28 C 5.374663 4.788530 6.517170 12.725479 5.426381 29 C 6.075599 5.274462 7.189314 13.820898 6.123892 30 C 5.844856 5.255011 6.664907 13.702744 6.084056 31 C 4.863499 4.757726 5.332415 12.488346 5.351297 32 H 2.100195 2.150191 6.305859 9.492939 1.081520 33 H 3.231397 2.149503 6.096890 12.160649 3.145877 34 H 3.215209 4.952794 1.886205 8.089022 4.320773 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878410 3.348575 7.721184 8.143065 37 H 6.789311 9.014134 4.065519 5.637404 8.000847 38 H 7.960760 10.200311 5.828468 3.488161 8.997998 39 H 6.553332 8.563013 4.881171 3.491554 7.378260 40 H 5.082752 7.125023 2.510179 5.649857 6.142193 41 H 4.087116 4.311845 4.908375 10.601511 4.392284 42 H 7.013992 5.981905 8.265831 14.819540 6.933730 43 H 6.649466 5.951434 7.426411 14.619589 6.870468 44 H 3.259907 3.972060 4.056100 10.893673 4.124778 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583564 6.837736 2.961507 9.584246 6.563036 47 H 6.612394 7.834060 3.474204 10.542278 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157767 4.731229 4.782359 3.914766 4.693078 18 C 6.607503 4.329347 4.228258 3.662574 4.347081 19 C 10.255337 8.881938 8.854907 8.891194 9.230867 20 C 7.302622 5.296235 5.227621 4.916969 5.465816 21 C 8.277784 6.320286 6.464046 6.130406 6.765717 22 C 9.145656 7.396419 7.525149 7.324775 7.873889 23 C 9.144795 7.595421 7.558364 7.516198 7.905335 24 C 8.271007 6.769354 6.535611 6.570655 6.833221 25 C 7.307392 5.578873 5.286463 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700326 29 C 4.499369 5.047046 4.346427 5.135894 5.141435 30 C 4.216905 4.365986 3.844300 4.425989 4.669974 31 C 3.567977 3.092200 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590128 7.546892 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332347 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953400 5.698799 37 H 8.520454 6.464974 6.754704 6.299429 7.054218 38 H 9.978303 8.251535 8.485353 8.259161 8.860080 39 H 8.524729 7.239026 6.883377 7.046536 7.167073 40 H 6.771600 5.112235 4.579750 4.582270 4.737704 41 H 3.838571 3.799112 2.721611 3.875426 3.839135 42 H 5.323753 6.092044 5.430716 6.189910 6.113293 43 H 4.887062 5.048848 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768973 4.234172 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209229 6.708566 27 C 4.869856 7.216865 6.520710 10.430583 7.315169 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863993 8.199380 7.934064 12.647958 9.046597 31 C 4.512832 6.827459 6.574170 11.411026 7.713873 32 H 6.739380 7.894312 6.994680 8.745362 7.059663 33 H 5.679145 7.568703 7.151864 11.172798 7.997381 34 H 2.424750 4.144300 3.120727 7.025997 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637666 13.546558 9.826082 44 H 3.365424 5.085517 4.956762 9.801682 6.065373 45 H 2.553873 3.867062 3.481350 8.045469 4.411937 46 H 2.756371 4.800563 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422470 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970777 9.003459 8.954985 7.855411 6.654593 27 C 8.633056 9.528050 9.278425 8.067621 6.997956 28 C 10.019377 10.912650 10.638100 9.406815 8.363930 29 C 10.783229 11.777601 11.630053 10.452843 9.326688 30 C 10.267802 11.365241 11.381503 10.296986 9.078123 31 C 8.911556 10.035388 10.113938 9.080415 7.826876 32 H 7.815018 8.242691 7.965941 7.218457 6.735281 33 H 9.003816 9.957521 10.011652 9.117117 8.071567 34 H 5.037906 5.927022 5.773604 4.665952 3.477675 35 H 6.797526 8.063912 8.384376 7.524871 6.151458 36 H 2.939961 4.261266 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579663 7.317757 6.351720 42 H 11.861964 12.843975 12.667138 11.470248 10.367509 43 H 11.001599 12.151899 12.251218 11.212015 9.959662 44 H 7.011045 8.165875 8.486417 7.727038 6.498568 45 H 5.331001 6.429736 6.739302 6.040894 4.859000 46 H 6.418156 7.396987 7.259352 6.092502 4.865220 47 H 6.812559 7.961438 8.093348 7.110561 5.799017 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219941 7.009738 7.080821 33 H 3.016672 3.475644 3.844183 3.842944 3.421604 34 H 3.193086 3.611552 4.998400 5.878470 5.632736 35 H 2.760324 4.046647 5.007831 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018009 9.196483 37 H 8.273420 9.077520 10.450573 11.100064 10.459737 38 H 9.979008 10.546923 11.932367 12.768441 12.311776 39 H 8.082418 8.108523 9.392305 10.531095 10.517896 40 H 5.845049 6.076028 7.420161 8.429826 8.270187 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950042 4.022319 45 H 3.452970 4.466229 5.684613 6.107064 5.411057 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437567 48 H 2.665611 3.207453 3.968773 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948045 4.905858 0.000000 35 H 2.820244 7.100362 4.729300 3.486571 0.000000 36 H 7.826254 8.696694 8.495364 5.183616 5.218130 37 H 9.080011 8.276627 9.182618 5.566847 6.814244 38 H 10.967348 8.990302 10.795835 6.949300 8.936974 39 H 9.379729 7.272110 9.393682 4.964592 8.061615 40 H 7.076916 6.391954 7.492125 2.708620 5.603834 41 H 3.371056 5.069974 4.050958 3.173844 4.530288 42 H 3.392062 7.770662 4.605271 6.933632 6.069756 43 H 2.137511 7.887319 3.957577 6.553600 4.570694 44 H 2.790853 5.162017 2.696429 3.638414 2.573027 45 H 4.093715 4.605179 3.798233 2.549039 3.051994 46 H 4.262059 7.297028 6.143968 2.625828 3.063587 47 H 4.436294 8.521728 6.748876 3.875790 2.519324 48 H 3.083327 7.767554 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738260 10.000984 7.256715 5.387818 42 H 11.086178 12.184609 13.839217 11.506477 9.451132 43 H 9.709744 11.110090 13.067576 11.484918 9.192092 44 H 5.972009 7.013467 8.967372 8.253104 6.073590 45 H 4.766366 5.423529 7.242261 6.626372 4.570992 46 H 5.816784 6.864191 8.428457 6.312111 3.970612 47 H 5.434135 7.013629 8.902081 7.516019 5.117376 48 H 6.732834 8.113101 9.909843 8.021468 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501834 0.000000 45 H 4.540989 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459288 6.096532 4.759945 4.396382 47 H 4.917937 6.929753 6.018901 4.919116 4.841879 48 H 3.562176 5.192651 4.591948 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755115413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211231589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000011 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2925 2751. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 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 -0.000000304 -0.000003282 -0.000002054 2 9 -0.000000440 -0.000001543 -0.000000899 3 9 0.000002420 0.000003101 0.000001471 4 8 0.000000764 0.000000812 0.000000493 5 7 -0.000002316 0.000000579 0.000001187 6 7 -0.000002457 0.000001596 0.000001518 7 7 -0.000002676 0.000002316 0.000002407 8 7 0.000000451 -0.000001007 -0.000000924 9 7 -0.000000072 0.000001692 0.000001123 10 6 -0.000002888 0.000002531 0.000002239 11 6 -0.000002500 0.000001245 0.000001545 12 6 -0.000001397 -0.000000281 0.000000090 13 6 0.000000050 -0.000000109 -0.000000115 14 6 0.000000861 -0.000001231 -0.000001131 15 6 0.000002469 -0.000001091 -0.000001363 16 6 0.000000487 -0.000001797 -0.000001193 17 6 -0.000000509 -0.000002868 -0.000001802 18 6 -0.000000044 -0.000001580 -0.000001029 19 6 -0.000000074 0.000001141 0.000000757 20 6 -0.000000072 -0.000000922 -0.000000631 21 6 -0.000000885 -0.000001429 -0.000000682 22 6 -0.000000934 -0.000000743 -0.000000282 23 6 0.000000039 0.000000380 0.000000320 24 6 0.000000770 0.000000949 0.000000486 25 6 0.000000725 0.000000309 -0.000000044 26 6 0.000000599 0.000000348 0.000000060 27 6 0.000001319 0.000001527 0.000000746 28 6 0.000001661 0.000001992 0.000000877 29 6 0.000001326 0.000001235 0.000000486 30 6 0.000000568 0.000000042 -0.000000067 31 6 0.000000256 -0.000000359 -0.000000337 32 1 -0.000003239 0.000003182 0.000002911 33 1 -0.000002405 0.000000959 0.000001116 34 1 0.000000612 0.000000498 0.000000149 35 1 0.000000422 -0.000002024 -0.000001454 36 1 -0.000000860 -0.000003541 -0.000002181 37 1 -0.000001508 -0.000002350 -0.000001163 38 1 -0.000001506 -0.000001143 -0.000000377 39 1 0.000001372 0.000001875 0.000000888 40 1 0.000001376 0.000000665 0.000000098 41 1 0.000001630 0.000002137 0.000001023 42 1 0.000001616 0.000001602 0.000000653 43 1 0.000000301 -0.000000565 -0.000000447 44 1 -0.000001941 -0.000001036 -0.000000200 45 1 -0.000001823 -0.000000746 -0.000000054 46 1 0.000002945 -0.000000338 -0.000000945 47 1 0.000002963 -0.000001913 -0.000002011 48 1 0.000002846 -0.000000820 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 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 0.000000042 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 42 DE= -1.23D-11 DEPred=-2.43D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00261 0.00288 0.00331 0.00421 0.00842 Eigenvalues --- 0.00901 0.01056 0.01397 0.01529 0.01650 Eigenvalues --- 0.01805 0.01903 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02191 Eigenvalues --- 0.02195 0.02203 0.02217 0.02222 0.02224 Eigenvalues --- 0.02230 0.02243 0.02252 0.02284 0.02434 Eigenvalues --- 0.02483 0.02532 0.03051 0.03290 0.04518 Eigenvalues --- 0.04783 0.04823 0.05164 0.05495 0.05545 Eigenvalues --- 0.05645 0.05986 0.06250 0.06652 0.06873 Eigenvalues --- 0.07678 0.08407 0.08465 0.09455 0.12524 Eigenvalues --- 0.15052 0.15629 0.15746 0.15902 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16022 0.16036 0.16152 0.16817 0.18402 Eigenvalues --- 0.19291 0.19408 0.20748 0.22053 0.22145 Eigenvalues --- 0.22640 0.22966 0.23435 0.23586 0.23951 Eigenvalues --- 0.24312 0.24684 0.24892 0.24989 0.25026 Eigenvalues --- 0.25093 0.25396 0.25846 0.25990 0.26850 Eigenvalues --- 0.28226 0.29329 0.30215 0.30406 0.30943 Eigenvalues --- 0.31596 0.33308 0.34426 0.34470 0.34536 Eigenvalues --- 0.34671 0.34752 0.34978 0.35025 0.35304 Eigenvalues --- 0.35361 0.35391 0.35414 0.35430 0.35481 Eigenvalues --- 0.35764 0.35930 0.36032 0.36488 0.36978 Eigenvalues --- 0.40408 0.41090 0.41829 0.42049 0.42314 Eigenvalues --- 0.43171 0.43742 0.45375 0.45773 0.46288 Eigenvalues --- 0.46490 0.46927 0.46983 0.47295 0.47424 Eigenvalues --- 0.47805 0.47873 0.49140 0.50711 0.52207 Eigenvalues --- 0.52493 0.53730 0.54290 0.55810 0.59319 Eigenvalues --- 0.64232 0.67610 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.71152954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60528749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.892517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.979327 6.700011 2 9 0 -2.025395 10.793248 2.825100 3 9 0 2.451651 9.492835 0.044052 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086034 11.149272 5.102097 6 7 0 2.097040 10.862105 5.947832 7 7 0 2.723958 12.460334 4.473069 8 7 0 -0.528071 7.361693 6.474258 9 7 0 3.815132 4.275776 11.919167 10 6 0 3.051936 11.675294 5.531705 11 6 0 1.478452 12.094196 4.228377 12 6 0 -0.145744 10.401608 5.140511 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387631 8.317747 4.367629 15 6 0 -1.372951 7.095186 3.442899 16 6 0 -1.517969 7.870664 5.795371 17 6 0 -2.201403 7.295537 8.057921 18 6 0 -0.887285 7.037198 7.762376 19 6 0 3.017756 4.747238 11.215796 20 6 0 0.113349 6.455744 8.663743 21 6 0 -0.088995 6.423659 10.051636 22 6 0 0.858272 5.861441 10.892574 23 6 0 2.036645 5.325526 10.352126 24 6 0 2.254679 5.360379 8.967739 25 6 0 1.298040 5.921832 8.135594 26 6 0 0.055859 9.646920 2.763069 27 6 0 1.196448 9.331171 2.025180 28 6 0 1.340222 9.811696 0.731397 29 6 0 0.380218 10.610014 0.125272 30 6 0 -0.763069 10.931695 0.851017 31 6 0 -0.904337 10.449559 2.143190 32 1 0 4.018665 11.706845 6.015569 33 1 0 0.832346 12.479258 3.452378 34 1 0 0.863560 7.954281 5.347327 35 1 0 -2.244388 8.950306 4.120634 36 1 0 -2.739358 7.102422 8.975446 37 1 0 -0.985557 6.858339 10.482483 38 1 0 0.698608 5.841780 11.965727 39 1 0 3.168242 4.945627 8.554082 40 1 0 1.458429 5.944625 7.063059 41 1 0 1.968564 8.716720 2.471404 42 1 0 0.527746 10.969053 -0.887545 43 1 0 -1.546213 11.552206 0.428221 44 1 0 -0.971793 11.058757 4.865905 45 1 0 -0.284879 10.075116 6.172402 46 1 0 -0.491649 6.482803 3.646396 47 1 0 -2.267379 6.486094 3.597064 48 1 0 -1.343703 7.408187 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241200 4.793552 0.000000 5 N 5.409657 3.872010 5.494772 2.820814 0.000000 6 N 5.900392 5.172105 6.070854 3.049363 1.349024 7 N 7.599732 5.296351 5.338202 4.397063 2.190287 8 N 2.553981 5.228184 7.400544 2.733885 4.339806 9 N 9.345940 12.621064 13.042053 8.930290 10.058100 10 C 7.183448 5.820912 5.936144 3.981181 2.079912 11 C 6.562111 3.992317 5.022228 3.733583 1.345459 12 C 4.052543 3.007923 5.791910 2.422979 1.441441 13 C 4.016769 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900359 2.440818 3.830926 15 C 3.744941 3.805656 5.650527 2.942639 5.023461 16 C 1.736254 4.197795 7.174050 2.924964 4.243905 17 C 1.715453 6.296617 9.523714 4.946851 5.864760 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185552 11.506146 12.151092 7.896967 9.060624 20 C 3.980607 7.581420 9.433486 4.692537 5.971654 21 C 4.701471 8.664051 10.771559 6.005383 6.943346 22 C 6.076017 9.885464 11.550598 6.884276 7.844913 23 C 6.760733 10.151467 11.126324 6.686703 7.898258 24 C 6.290508 9.250250 9.836065 5.538509 7.058343 25 C 4.973174 7.935822 8.919414 4.408834 6.047577 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575626 28 C 7.601594 4.083432 1.345136 4.031298 4.577854 29 C 7.845136 3.620721 2.354894 4.943828 5.055469 30 C 6.921915 2.347262 3.613300 4.794862 4.640926 31 C 5.589407 1.356428 4.072390 3.682822 3.634048 32 H 7.972925 6.895247 6.558689 4.701452 3.121802 33 H 6.741829 3.376802 4.812230 4.220629 2.134196 34 H 4.089758 4.771522 5.745774 0.977842 3.212102 35 H 2.856714 2.263360 6.242247 3.360397 4.109797 36 H 2.452020 7.208238 10.603323 6.008392 6.783322 37 H 4.427793 8.671809 11.301142 6.508299 7.186942 38 H 6.778389 10.746547 12.590858 7.903412 8.684986 39 H 7.116042 9.694833 9.675289 5.733462 7.398446 40 H 4.910522 7.321645 7.927342 3.573620 5.574263 41 H 6.562863 4.515394 2.593793 2.245380 3.690084 42 H 8.884021 4.509231 2.597788 5.988426 6.018303 43 H 7.362236 2.559426 4.513481 5.764925 5.379237 44 H 4.116310 2.312024 6.117381 3.363946 2.073314 45 H 3.467068 3.840513 6.736789 2.723480 2.044202 46 H 4.223224 4.648316 5.540775 2.597673 5.136544 47 H 3.519777 4.382472 6.628245 3.930018 5.937654 48 H 4.645526 3.479584 4.927673 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406951 6.369976 0.000000 9 N 9.054745 11.118544 7.617961 0.000000 10 C 1.321463 1.358149 5.684366 9.804846 0.000000 11 C 2.203912 1.321067 5.609519 11.213208 2.085665 12 C 2.427736 3.594304 3.341577 9.958139 3.464169 13 C 3.271246 4.338215 2.938145 9.937353 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828669 3.158162 10.330169 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952207 17 C 5.970720 7.986581 2.304866 7.760597 7.291201 18 C 5.179641 7.298700 1.376074 6.856901 6.481149 19 C 8.123470 10.249026 6.472283 1.163106 8.961474 20 C 5.543214 7.773811 2.454793 5.390106 6.759339 21 C 6.428045 8.687609 3.724290 4.831489 7.607555 22 C 7.140844 9.393413 4.867671 3.508739 8.206824 23 C 7.074967 9.270447 5.075589 2.592414 8.036593 24 C 6.278031 8.416154 4.238679 3.510314 7.233263 25 C 5.461776 7.628850 2.857957 4.833288 6.554290 26 C 3.973136 4.237705 4.397290 11.261237 4.555889 27 C 4.306045 4.256420 5.162083 11.415144 4.607979 28 C 5.374693 4.788541 6.517168 12.725478 5.426410 29 C 6.075627 5.274481 7.189312 13.820896 6.123922 30 C 5.844877 5.255031 6.664906 13.702741 6.084081 31 C 4.863513 4.757739 5.332414 12.488343 5.351314 32 H 2.100195 2.150191 6.305835 9.492875 1.081520 33 H 3.231397 2.149503 6.096881 12.160618 3.145877 34 H 3.215201 4.952769 1.886205 8.089021 4.320755 35 H 5.083465 6.093354 3.317978 10.926396 6.121089 36 H 6.833185 8.878426 3.348576 7.721189 8.143071 37 H 6.789374 9.014205 4.065529 5.637403 8.000913 38 H 7.960799 10.200354 5.828474 3.488161 8.998037 39 H 6.553222 8.562878 4.881165 3.491556 7.378124 40 H 5.082634 7.124892 2.510170 5.649857 6.142058 41 H 4.087143 4.311836 4.908373 10.601511 4.392300 42 H 7.014022 5.981927 8.265829 14.819539 6.933764 43 H 6.649484 5.951458 7.426411 14.619586 6.870493 44 H 3.259904 3.972066 4.056104 10.893668 4.124779 45 H 2.518595 4.198820 2.740972 9.136069 3.755715 46 H 5.583566 6.837719 2.961516 9.584262 6.563029 47 H 6.612393 7.834053 3.474207 10.542289 7.678916 48 H 6.031917 6.810611 4.159314 11.274616 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952545 2.505983 1.501771 2.481234 17 C 7.157784 4.731247 4.782365 3.914766 4.693070 18 C 6.607503 4.329355 4.228262 3.662575 4.347081 19 C 10.255305 8.881932 8.854905 8.891196 9.230877 20 C 7.302611 5.296238 5.227622 4.916970 5.465820 21 C 8.277816 6.320320 6.464066 6.130413 6.765715 22 C 9.145676 7.396444 7.525165 7.324781 7.873890 23 C 9.144768 7.595417 7.558363 7.516200 7.905344 24 C 8.270936 6.769320 6.535591 6.570652 6.833236 25 C 7.307324 5.578838 5.286441 5.210643 5.525608 26 C 3.187484 2.502484 1.520228 2.534754 3.002501 27 C 3.545125 3.557050 2.528891 3.632019 3.689358 28 C 4.178251 4.690030 3.804089 4.784898 4.700316 29 C 4.499376 5.047048 4.346427 5.135891 5.141426 30 C 4.216916 4.365987 3.844300 4.425987 4.669968 31 C 3.567985 3.092199 2.557179 3.118705 3.627762 32 H 3.129982 4.451030 5.157888 6.590124 7.546890 33 H 1.080694 2.850102 3.517552 4.804597 5.818217 34 H 4.332325 2.655348 1.921439 2.481889 3.060534 35 H 4.873929 2.747860 2.170432 1.093238 2.158749 36 H 8.077277 5.684909 5.841265 4.953399 5.698790 37 H 8.520527 6.465037 6.754742 6.299442 7.054212 38 H 9.978349 8.251577 8.485379 8.259170 8.860078 39 H 8.524621 7.238971 6.883342 7.046529 7.167094 40 H 6.771489 5.112168 4.579705 4.582261 4.737728 41 H 3.838556 3.799116 2.721612 3.875422 3.839127 42 H 5.323762 6.092047 5.430716 6.189906 6.113283 43 H 4.887078 5.048848 4.694347 5.099589 5.383616 44 H 2.735374 1.090693 2.193076 2.816795 4.230339 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869854 7.216867 6.520711 10.430582 7.315170 28 C 6.130309 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819067 9.499194 30 C 5.863993 8.199385 7.934066 12.647955 9.046598 31 C 4.512834 6.827465 6.574173 11.411023 7.713875 32 H 6.739369 7.894307 6.994661 8.745302 7.059631 33 H 5.679149 7.568726 7.151868 11.172771 7.997375 34 H 2.424750 4.144304 3.120730 7.025996 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765051 4.026051 2.680510 4.594612 2.152365 41 H 4.890857 7.114603 6.242680 9.660331 6.848278 42 H 7.645019 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546556 9.826083 44 H 3.365435 5.085542 4.956776 9.801678 6.065381 45 H 2.553874 3.867080 3.481359 8.045465 4.411941 46 H 2.756372 4.800557 4.171950 8.521967 5.053764 47 H 2.703924 4.534182 4.422465 9.434053 5.598217 48 H 3.435145 5.727661 5.398548 10.192762 6.505014 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970797 9.003475 8.954984 7.855391 6.654572 27 C 8.633076 9.528067 9.278424 8.067600 6.997934 28 C 10.019397 10.912667 10.638099 9.406795 8.363908 29 C 10.783248 11.777618 11.630053 10.452823 9.326667 30 C 10.267821 11.365257 11.381502 10.296967 9.078103 31 C 8.911575 10.035404 10.113937 9.080397 7.826857 32 H 7.815034 8.242694 7.965887 7.218350 6.735182 33 H 9.003852 9.957544 10.011630 9.117054 8.071507 34 H 5.037925 5.927037 5.773603 4.665932 3.477651 35 H 6.797533 8.063917 8.384376 7.524866 6.151452 36 H 2.939954 4.261262 5.278524 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579663 7.317736 6.351697 42 H 11.861984 12.843992 12.667138 11.470228 10.367489 43 H 11.001618 12.151915 12.251216 11.211997 9.959643 44 H 7.011083 8.165903 8.486416 7.727010 6.498540 45 H 5.331038 6.429765 6.739301 6.040862 4.858964 46 H 6.418157 7.396991 7.259365 6.092524 4.865242 47 H 6.812545 7.961429 8.093356 7.110584 5.799040 48 H 7.820032 8.912547 8.891836 7.767245 6.490871 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434331 6.219978 7.009775 7.080850 33 H 3.016656 3.475617 3.844160 3.842932 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046645 5.007828 5.060247 4.100073 36 H 7.271956 8.292412 9.588925 10.018011 9.196488 37 H 8.273456 9.077555 10.450609 11.100100 10.459773 38 H 9.979034 10.546951 11.932396 12.768469 12.311803 39 H 8.082383 8.108486 9.392268 10.531060 10.517862 40 H 5.845007 6.075982 7.420119 8.429787 8.270150 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969325 4.898441 4.950041 4.022316 45 H 3.452970 4.466233 5.684618 6.107066 5.411056 46 H 3.330416 3.686626 4.788998 5.494756 5.261221 47 H 4.010462 4.750093 5.682118 6.005816 5.437563 48 H 2.665609 3.207447 3.968765 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388430 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948027 4.905835 0.000000 35 H 2.820245 7.100360 4.729308 3.486571 0.000000 36 H 7.826261 8.696693 8.495394 5.183621 5.218129 37 H 9.080047 8.276688 9.182694 5.566879 6.814257 38 H 10.967374 8.990336 10.795883 6.949322 8.936981 39 H 9.379696 7.271955 9.393582 4.964558 8.061605 40 H 7.076879 6.391809 7.492024 2.708565 5.603824 41 H 3.371056 5.069997 4.050925 3.173844 4.530286 42 H 3.392062 7.770704 4.605261 6.933632 6.069754 43 H 2.137511 7.887347 3.957587 6.553600 4.570694 44 H 2.790851 5.162017 2.696441 3.638414 2.573032 45 H 4.093713 4.605174 3.798238 2.549039 3.051987 46 H 4.262052 7.297022 6.143946 2.625835 3.063587 47 H 4.436292 8.521723 6.748870 3.875793 2.519325 48 H 3.083323 7.767561 5.618448 3.725691 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325200 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303099 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189815 8.738295 10.001012 7.256676 5.387769 42 H 11.086180 12.184645 13.839245 11.506442 9.451093 43 H 9.709749 11.110126 13.067602 11.484885 9.192058 44 H 5.972036 7.013533 8.967417 8.253054 6.073535 45 H 4.766387 5.423597 7.242306 6.626319 4.570925 46 H 5.816778 6.864186 8.428457 6.312139 3.970646 47 H 5.434117 7.013603 8.902064 7.516053 5.117418 48 H 6.732825 8.113099 9.909845 8.021488 5.636997 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946330 4.501831 0.000000 45 H 4.540995 7.162564 6.063693 1.773791 0.000000 46 H 3.524719 6.459274 6.096524 4.759947 4.396382 47 H 4.917928 6.929744 6.018898 4.919121 4.841876 48 H 3.562171 5.192641 4.591941 4.423301 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755818107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211934405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000011 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2344 1310. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000003272 -0.000002186 2 9 -0.000000391 -0.000001541 -0.000000987 3 9 0.000002453 0.000003118 0.000001428 4 8 0.000000672 0.000000903 0.000000179 5 7 -0.000002008 0.000001300 0.000000820 6 7 -0.000002197 0.000001360 0.000001758 7 7 -0.000003330 0.000002660 0.000002331 8 7 0.000000269 -0.000000933 -0.000000638 9 7 -0.000000098 0.000001720 0.000001099 10 6 -0.000002835 0.000002080 0.000002401 11 6 -0.000002477 0.000001085 0.000001364 12 6 -0.000001702 -0.000000689 0.000000104 13 6 0.000000299 0.000000075 -0.000000155 14 6 0.000000837 -0.000001476 -0.000000960 15 6 0.000002558 -0.000000982 -0.000001240 16 6 0.000000433 -0.000001718 -0.000001346 17 6 -0.000000437 -0.000002813 -0.000001876 18 6 0.000000027 -0.000001716 -0.000001060 19 6 0.000000086 0.000001015 0.000000882 20 6 -0.000000032 -0.000000917 -0.000000531 21 6 -0.000000859 -0.000001383 -0.000000875 22 6 -0.000000695 -0.000000785 -0.000000322 23 6 -0.000000300 0.000000566 0.000000274 24 6 0.000000688 0.000000943 0.000000383 25 6 0.000000730 0.000000223 0.000000076 26 6 0.000000602 0.000000323 0.000000148 27 6 0.000001444 0.000001558 0.000000609 28 6 0.000001494 0.000001972 0.000001118 29 6 0.000001418 0.000001246 0.000000415 30 6 0.000000681 0.000000033 -0.000000172 31 6 0.000000106 -0.000000342 -0.000000173 32 1 -0.000003131 0.000003237 0.000002942 33 1 -0.000002282 0.000000850 0.000001283 34 1 0.000000507 0.000000467 0.000000327 35 1 0.000000398 -0.000001989 -0.000001454 36 1 -0.000000782 -0.000003584 -0.000002136 37 1 -0.000001538 -0.000002277 -0.000001151 38 1 -0.000001483 -0.000001118 -0.000000384 39 1 0.000001349 0.000001827 0.000000917 40 1 0.000001343 0.000000627 0.000000092 41 1 0.000001603 0.000002156 0.000001012 42 1 0.000001585 0.000001598 0.000000698 43 1 0.000000281 -0.000000562 -0.000000465 44 1 -0.000001925 -0.000001012 -0.000000286 45 1 -0.000001812 -0.000000672 0.000000044 46 1 0.000002895 -0.000000344 -0.000000975 47 1 0.000002929 -0.000001972 -0.000002049 48 1 0.000002847 -0.000000845 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000071 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 43 DE= 2.27D-12 DEPred=-1.89D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00354 0.00452 0.00838 Eigenvalues --- 0.00893 0.01045 0.01403 0.01526 0.01649 Eigenvalues --- 0.01805 0.01903 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02192 Eigenvalues --- 0.02195 0.02203 0.02217 0.02223 0.02224 Eigenvalues --- 0.02234 0.02243 0.02253 0.02283 0.02432 Eigenvalues --- 0.02484 0.02533 0.03060 0.03292 0.04517 Eigenvalues --- 0.04805 0.04828 0.05168 0.05492 0.05540 Eigenvalues --- 0.05645 0.05986 0.06272 0.06642 0.06869 Eigenvalues --- 0.07579 0.08410 0.08466 0.09456 0.12498 Eigenvalues --- 0.14931 0.15611 0.15723 0.15898 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16022 0.16036 0.16150 0.16786 0.18412 Eigenvalues --- 0.19267 0.19406 0.20834 0.22053 0.22146 Eigenvalues --- 0.22664 0.22964 0.23427 0.23596 0.23945 Eigenvalues --- 0.24292 0.24676 0.24888 0.24987 0.25026 Eigenvalues --- 0.25097 0.25373 0.25845 0.25975 0.26860 Eigenvalues --- 0.28212 0.29330 0.30210 0.30387 0.30929 Eigenvalues --- 0.31546 0.33307 0.34425 0.34469 0.34534 Eigenvalues --- 0.34679 0.34749 0.34968 0.35027 0.35305 Eigenvalues --- 0.35360 0.35391 0.35413 0.35430 0.35481 Eigenvalues --- 0.35760 0.35927 0.36035 0.36491 0.36980 Eigenvalues --- 0.40411 0.41090 0.41814 0.42004 0.42309 Eigenvalues --- 0.43151 0.43738 0.45375 0.45771 0.46321 Eigenvalues --- 0.46480 0.46929 0.46988 0.47294 0.47410 Eigenvalues --- 0.47799 0.47871 0.49063 0.50695 0.52210 Eigenvalues --- 0.52500 0.53749 0.54280 0.55770 0.59336 Eigenvalues --- 0.64113 0.67562 1.26780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.19807861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49219468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.683512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979339 6.700013 2 9 0 -2.025398 10.793232 2.825095 3 9 0 2.451674 9.492860 0.044067 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149280 5.102094 6 7 0 2.097039 10.862114 5.947814 7 7 0 2.723918 12.460375 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275747 11.919163 10 6 0 3.051920 11.675323 5.531689 11 6 0 1.478415 12.094222 4.228384 12 6 0 -0.145749 10.401601 5.140513 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372936 7.095174 3.442898 16 6 0 -1.517966 7.870658 5.795368 17 6 0 -2.201395 7.295551 8.057926 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017746 4.747215 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088966 6.423712 10.051641 22 6 0 0.858298 5.861487 10.892578 23 6 0 2.036638 5.325510 10.352124 24 6 0 2.254646 5.360306 8.967731 25 6 0 1.298011 5.921767 8.135587 26 6 0 0.055865 9.646919 2.763072 27 6 0 1.196460 9.331181 2.025187 28 6 0 1.340238 9.811711 0.731407 29 6 0 0.380231 10.610023 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018653 11.706881 6.015543 33 1 0 0.832295 12.479285 3.452397 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950291 4.120626 36 1 0 -2.739347 7.102443 8.975454 37 1 0 -0.985503 6.858442 10.482490 38 1 0 0.698656 5.841871 11.965735 39 1 0 3.168184 4.945505 8.554070 40 1 0 1.458378 5.944518 7.063048 41 1 0 1.968579 8.716734 2.471414 42 1 0 0.527762 10.969066 -0.887536 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971805 11.058743 4.865907 45 1 0 -0.284879 10.075109 6.172404 46 1 0 -0.491635 6.482793 3.646401 47 1 0 -2.267364 6.486080 3.597057 48 1 0 -1.343682 7.408173 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793551 0.000000 5 N 5.409639 3.872004 5.494759 2.820822 0.000000 6 N 5.900386 5.172099 6.070819 3.049361 1.349025 7 N 7.599714 5.296337 5.338194 4.397085 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621068 13.042054 8.930292 10.058124 10 C 7.183438 5.820901 5.936112 3.981190 2.079912 11 C 6.562087 3.992305 5.022232 3.733605 1.345459 12 C 4.052523 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650539 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864747 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151093 7.896969 9.060647 20 C 3.980606 7.581418 9.433487 4.692536 5.971662 21 C 4.701471 8.664032 10.771539 6.005363 6.943313 22 C 6.076017 9.885449 11.550580 6.884259 7.844891 23 C 6.760731 10.151468 11.126325 6.686704 7.898277 24 C 6.290505 9.250267 9.836087 5.538531 7.058403 25 C 4.973170 7.935840 8.919436 4.408859 6.047637 26 C 5.252980 2.376875 3.627205 2.355871 2.964681 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634039 32 H 7.972922 6.895236 6.558646 4.701459 3.121802 33 H 6.741798 3.376787 4.812258 4.220656 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263358 6.242249 3.360396 4.109795 36 H 2.452022 7.208229 10.603323 6.008387 6.783305 37 H 4.427794 8.671773 11.301106 6.508263 7.186873 38 H 6.778390 10.746523 12.590829 7.903386 8.684941 39 H 7.116039 9.694863 9.675328 5.733501 7.398538 40 H 4.910516 7.321678 7.927387 3.573675 5.574364 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379226 44 H 4.116280 2.312027 6.117380 3.363946 2.073312 45 H 3.467050 3.840519 6.736783 2.723479 2.044203 46 H 4.223234 4.648318 5.540792 2.597672 5.136549 47 H 3.519797 4.382470 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406967 6.369995 0.000000 9 N 9.054780 11.118596 7.617960 0.000000 10 C 1.321463 1.358149 5.684386 9.804898 0.000000 11 C 2.203912 1.321067 5.609532 11.213243 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338222 2.938146 9.937355 4.232990 14 C 4.594969 5.837582 2.467947 10.021575 5.686650 15 C 5.701330 6.828678 3.158156 10.330158 6.702250 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298708 1.376074 6.856900 6.481162 19 C 8.123503 10.249074 6.472282 1.163106 8.961523 20 C 5.543232 7.773831 2.454793 5.390105 6.759364 21 C 6.428019 8.687582 3.724284 4.831489 7.607532 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074997 9.270488 5.075588 2.592414 8.036636 24 C 6.278106 8.416245 4.238683 3.510313 7.233357 25 C 5.461852 7.628935 2.857962 4.833288 6.554379 26 C 3.973119 4.237704 4.397291 11.261239 4.555876 27 C 4.306019 4.256420 5.162085 11.415145 4.607959 28 C 5.374663 4.788531 6.517170 12.725479 5.426381 29 C 6.075599 5.274462 7.189314 13.820898 6.123892 30 C 5.844856 5.255011 6.664907 13.702744 6.084056 31 C 4.863498 4.757726 5.332415 12.488346 5.351297 32 H 2.100195 2.150191 6.305859 9.492940 1.081520 33 H 3.231397 2.149503 6.096890 12.160649 3.145877 34 H 3.215209 4.952795 1.886205 8.089022 4.320773 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878410 3.348575 7.721184 8.143065 37 H 6.789310 9.014133 4.065519 5.637404 8.000846 38 H 7.960759 10.200310 5.828468 3.488161 8.997998 39 H 6.553333 8.563014 4.881171 3.491554 7.378262 40 H 5.082753 7.125025 2.510179 5.649857 6.142195 41 H 4.087116 4.311845 4.908376 10.601512 4.392284 42 H 7.013992 5.981905 8.265831 14.819541 6.933730 43 H 6.649466 5.951434 7.426411 14.619589 6.870468 44 H 3.259907 3.972060 4.056100 10.893673 4.124778 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583564 6.837737 2.961507 9.584246 6.563036 47 H 6.612394 7.834060 3.474204 10.542278 7.678921 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157767 4.731229 4.782358 3.914766 4.693078 18 C 6.607503 4.329346 4.228258 3.662574 4.347081 19 C 10.255338 8.881938 8.854907 8.891194 9.230867 20 C 7.302622 5.296235 5.227621 4.916969 5.465816 21 C 8.277783 6.320286 6.464045 6.130406 6.765717 22 C 9.145655 7.396418 7.525149 7.324775 7.873889 23 C 9.144795 7.595421 7.558364 7.516198 7.905335 24 C 8.271008 6.769354 6.535611 6.570655 6.833220 25 C 7.307393 5.578874 5.286463 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499369 5.047045 4.346427 5.135894 5.141435 30 C 4.216904 4.365985 3.844300 4.425988 4.669974 31 C 3.567977 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157888 6.590128 7.546892 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332347 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684889 5.841258 4.953400 5.698799 37 H 8.520453 6.464973 6.754704 6.299429 7.054219 38 H 9.978303 8.251535 8.485353 8.259161 8.860080 39 H 8.524731 7.239027 6.883377 7.046536 7.167073 40 H 6.771601 5.112236 4.579751 4.582270 4.737703 41 H 3.838571 3.799112 2.721611 3.875426 3.839135 42 H 5.323753 6.092044 5.430716 6.189910 6.113292 43 H 4.887062 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209229 6.708566 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574169 11.411026 7.713873 32 H 6.739380 7.894312 6.994680 8.745363 7.059663 33 H 5.679145 7.568703 7.151864 11.172798 7.997381 34 H 2.424750 4.144300 3.120727 7.025997 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660332 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546558 9.826081 44 H 3.365424 5.085517 4.956762 9.801681 6.065373 45 H 2.553873 3.867062 3.481350 8.045469 4.411937 46 H 2.756371 4.800563 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422470 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970777 9.003459 8.954985 7.855411 6.654593 27 C 8.633056 9.528050 9.278425 8.067621 6.997957 28 C 10.019377 10.912650 10.638100 9.406815 8.363930 29 C 10.783229 11.777601 11.630053 10.452843 9.326688 30 C 10.267801 11.365241 11.381503 10.296986 9.078123 31 C 8.911555 10.035388 10.113938 9.080415 7.826876 32 H 7.815018 8.242690 7.965941 7.218459 6.735283 33 H 9.003816 9.957520 10.011652 9.117118 8.071567 34 H 5.037906 5.927022 5.773604 4.665952 3.477675 35 H 6.797526 8.063912 8.384376 7.524871 6.151458 36 H 2.939961 4.261266 5.278518 5.289146 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579664 7.317758 6.351721 42 H 11.861964 12.843975 12.667138 11.470248 10.367510 43 H 11.001598 12.151899 12.251217 11.212015 9.959662 44 H 7.011045 8.165874 8.486417 7.727038 6.498569 45 H 5.331000 6.429736 6.739302 6.040894 4.859000 46 H 6.418156 7.396987 7.259352 6.092502 4.865220 47 H 6.812559 7.961438 8.093348 7.110561 5.799017 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219942 7.009739 7.080821 33 H 3.016672 3.475644 3.844183 3.842944 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273419 9.077519 10.450573 11.100063 10.459736 38 H 9.979007 10.546923 11.932367 12.768441 12.311776 39 H 8.082418 8.108524 9.392305 10.531096 10.517896 40 H 5.845050 6.076028 7.420162 8.429827 8.270188 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898441 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411057 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388411 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948045 4.905858 0.000000 35 H 2.820244 7.100362 4.729300 3.486571 0.000000 36 H 7.826254 8.696694 8.495364 5.183616 5.218130 37 H 9.080010 8.276626 9.182617 5.566846 6.814244 38 H 10.967347 8.990301 10.795834 6.949299 8.936973 39 H 9.379730 7.272112 9.393683 4.964592 8.061615 40 H 7.076916 6.391956 7.492126 2.708621 5.603835 41 H 3.371056 5.069975 4.050958 3.173844 4.530288 42 H 3.392062 7.770663 4.605271 6.933632 6.069755 43 H 2.137511 7.887319 3.957577 6.553600 4.570694 44 H 2.790853 5.162017 2.696429 3.638414 2.573027 45 H 4.093715 4.605179 3.798233 2.549039 3.051994 46 H 4.262059 7.297029 6.143967 2.625828 3.063587 47 H 4.436293 8.521729 6.748875 3.875791 2.519324 48 H 3.083327 7.767554 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727652 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738260 10.000984 7.256716 5.387819 42 H 11.086178 12.184608 13.839216 11.506478 9.451133 43 H 9.709743 11.110089 13.067575 11.484918 9.192093 44 H 5.972008 7.013466 8.967371 8.253104 6.073591 45 H 4.766366 5.423528 7.242260 6.626373 4.570992 46 H 5.816784 6.864191 8.428457 6.312111 3.970612 47 H 5.434135 7.013630 8.902081 7.516019 5.117375 48 H 6.732834 8.113101 9.909843 8.021468 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501834 0.000000 45 H 4.540989 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459288 6.096532 4.759945 4.396382 47 H 4.917937 6.929752 6.018901 4.919116 4.841879 48 H 3.562175 5.192651 4.591948 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755311175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211427330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000028 0.000011 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 -0.000003284 -0.000002046 2 9 -0.000000468 -0.000001524 -0.000000913 3 9 0.000002417 0.000003101 0.000001473 4 8 0.000000755 0.000000833 0.000000467 5 7 -0.000002298 0.000000526 0.000001155 6 7 -0.000002481 0.000001641 0.000001557 7 7 -0.000002642 0.000002283 0.000002374 8 7 0.000000444 -0.000001004 -0.000000930 9 7 -0.000000074 0.000001694 0.000001121 10 6 -0.000002892 0.000002530 0.000002225 11 6 -0.000002526 0.000001302 0.000001607 12 6 -0.000001380 -0.000000298 0.000000086 13 6 0.000000035 -0.000000110 -0.000000105 14 6 0.000000867 -0.000001242 -0.000001127 15 6 0.000002466 -0.000001091 -0.000001361 16 6 0.000000505 -0.000001801 -0.000001194 17 6 -0.000000510 -0.000002871 -0.000001798 18 6 -0.000000052 -0.000001577 -0.000001027 19 6 -0.000000070 0.000001138 0.000000760 20 6 -0.000000074 -0.000000921 -0.000000632 21 6 -0.000000886 -0.000001431 -0.000000681 22 6 -0.000000937 -0.000000742 -0.000000283 23 6 0.000000040 0.000000380 0.000000322 24 6 0.000000772 0.000000949 0.000000486 25 6 0.000000725 0.000000312 -0.000000046 26 6 0.000000618 0.000000330 0.000000076 27 6 0.000001316 0.000001525 0.000000751 28 6 0.000001651 0.000002002 0.000000866 29 6 0.000001328 0.000001231 0.000000494 30 6 0.000000573 0.000000042 -0.000000072 31 6 0.000000276 -0.000000358 -0.000000363 32 1 -0.000003239 0.000003180 0.000002909 33 1 -0.000002408 0.000000964 0.000001114 34 1 0.000000596 0.000000508 0.000000141 35 1 0.000000426 -0.000002034 -0.000001448 36 1 -0.000000860 -0.000003540 -0.000002184 37 1 -0.000001507 -0.000002352 -0.000001162 38 1 -0.000001506 -0.000001144 -0.000000377 39 1 0.000001373 0.000001876 0.000000888 40 1 0.000001377 0.000000665 0.000000099 41 1 0.000001634 0.000002133 0.000001028 42 1 0.000001614 0.000001600 0.000000659 43 1 0.000000302 -0.000000566 -0.000000446 44 1 -0.000001931 -0.000001038 -0.000000191 45 1 -0.000001818 -0.000000743 -0.000000056 46 1 0.000002945 -0.000000338 -0.000000945 47 1 0.000002963 -0.000001915 -0.000002013 48 1 0.000002845 -0.000000822 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000044 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 44 DE= -1.77D-11 DEPred=-2.68D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00261 0.00286 0.00331 0.00421 0.00842 Eigenvalues --- 0.00901 0.01058 0.01401 0.01532 0.01650 Eigenvalues --- 0.01806 0.01903 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02225 Eigenvalues --- 0.02232 0.02243 0.02254 0.02285 0.02435 Eigenvalues --- 0.02484 0.02533 0.03059 0.03291 0.04519 Eigenvalues --- 0.04783 0.04824 0.05165 0.05497 0.05546 Eigenvalues --- 0.05645 0.05989 0.06240 0.06653 0.06875 Eigenvalues --- 0.07685 0.08407 0.08467 0.09457 0.12527 Eigenvalues --- 0.15059 0.15638 0.15747 0.15903 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16022 0.16037 0.16153 0.16826 0.18406 Eigenvalues --- 0.19298 0.19414 0.20756 0.22053 0.22148 Eigenvalues --- 0.22641 0.22968 0.23439 0.23601 0.23953 Eigenvalues --- 0.24317 0.24684 0.24892 0.24990 0.25026 Eigenvalues --- 0.25094 0.25400 0.25847 0.25993 0.26907 Eigenvalues --- 0.28259 0.29342 0.30218 0.30406 0.30934 Eigenvalues --- 0.31641 0.33308 0.34427 0.34470 0.34536 Eigenvalues --- 0.34671 0.34751 0.34979 0.35035 0.35305 Eigenvalues --- 0.35361 0.35391 0.35414 0.35431 0.35483 Eigenvalues --- 0.35767 0.35932 0.36055 0.36491 0.36981 Eigenvalues --- 0.40403 0.41094 0.41832 0.42038 0.42313 Eigenvalues --- 0.43171 0.43756 0.45376 0.45788 0.46285 Eigenvalues --- 0.46494 0.46927 0.46984 0.47301 0.47429 Eigenvalues --- 0.47808 0.47876 0.49144 0.50723 0.52204 Eigenvalues --- 0.52512 0.53738 0.54305 0.55811 0.59319 Eigenvalues --- 0.64247 0.67616 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.24064253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60680855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87282 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.091345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995941 7.979327 6.700011 2 9 0 -2.025396 10.793249 2.825100 3 9 0 2.451651 9.492833 0.044052 4 8 0 1.048675 8.394976 4.494277 5 7 0 1.086034 11.149272 5.102097 6 7 0 2.097040 10.862105 5.947833 7 7 0 2.723959 12.460333 4.473069 8 7 0 -0.528071 7.361693 6.474258 9 7 0 3.815133 4.275776 11.919167 10 6 0 3.051937 11.675293 5.531705 11 6 0 1.478452 12.094196 4.228377 12 6 0 -0.145743 10.401608 5.140511 13 6 0 -0.086175 9.166728 4.198456 14 6 0 -1.387631 8.317748 4.367629 15 6 0 -1.372951 7.095187 3.442899 16 6 0 -1.517970 7.870665 5.795371 17 6 0 -2.201403 7.295536 8.057921 18 6 0 -0.887285 7.037198 7.762376 19 6 0 3.017756 4.747239 11.215796 20 6 0 0.113349 6.455744 8.663743 21 6 0 -0.088996 6.423657 10.051636 22 6 0 0.858271 5.861439 10.892574 23 6 0 2.036645 5.325527 10.352126 24 6 0 2.254681 5.360381 8.967739 25 6 0 1.298041 5.921834 8.135594 26 6 0 0.055859 9.646921 2.763069 27 6 0 1.196447 9.331171 2.025180 28 6 0 1.340222 9.811695 0.731397 29 6 0 0.380218 10.610014 0.125271 30 6 0 -0.763069 10.931695 0.851017 31 6 0 -0.904337 10.449559 2.143190 32 1 0 4.018666 11.706844 6.015570 33 1 0 0.832347 12.479257 3.452378 34 1 0 0.863559 7.954282 5.347327 35 1 0 -2.244388 8.950307 4.120634 36 1 0 -2.739359 7.102421 8.975446 37 1 0 -0.985558 6.858335 10.482482 38 1 0 0.698606 5.841777 11.965727 39 1 0 3.168244 4.945631 8.554083 40 1 0 1.458431 5.944628 7.063060 41 1 0 1.968564 8.716719 2.471404 42 1 0 0.527746 10.969052 -0.887545 43 1 0 -1.546213 11.552206 0.428221 44 1 0 -0.971792 11.058758 4.865905 45 1 0 -0.284879 10.075117 6.172402 46 1 0 -0.491650 6.482804 3.646396 47 1 0 -2.267380 6.486094 3.597064 48 1 0 -1.343704 7.408187 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886210 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241200 4.793552 0.000000 5 N 5.409658 3.872010 5.494772 2.820814 0.000000 6 N 5.900392 5.172106 6.070855 3.049364 1.349024 7 N 7.599733 5.296352 5.338202 4.397062 2.190287 8 N 2.553981 5.228184 7.400544 2.733885 4.339806 9 N 9.345940 12.621065 13.042052 8.930290 10.058099 10 C 7.183448 5.820912 5.936145 3.981180 2.079912 11 C 6.562112 3.992318 5.022229 3.733583 1.345459 12 C 4.052544 3.007924 5.791911 2.422979 1.441441 13 C 4.016769 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900359 2.440818 3.830926 15 C 3.744940 3.805657 5.650527 2.942639 5.023461 16 C 1.736254 4.197796 7.174050 2.924964 4.243905 17 C 1.715453 6.296618 9.523714 4.946851 5.864761 18 C 2.542175 6.307132 8.760774 4.033853 5.280173 19 C 8.185552 11.506146 12.151091 7.896967 9.060624 20 C 3.980607 7.581421 9.433486 4.692538 5.971654 21 C 4.701471 8.664052 10.771559 6.005384 6.943347 22 C 6.076016 9.885465 11.550598 6.884277 7.844914 23 C 6.760734 10.151467 11.126324 6.686704 7.898258 24 C 6.290508 9.250250 9.836064 5.538509 7.058341 25 C 4.973174 7.935822 8.919412 4.408833 6.047575 26 C 5.252986 2.376875 3.627205 2.355871 2.964688 27 C 6.423212 3.627370 2.350859 2.644757 3.575627 28 C 7.601594 4.083432 1.345136 4.031298 4.577854 29 C 7.845136 3.620721 2.354894 4.943828 5.055470 30 C 6.921916 2.347262 3.613300 4.794862 4.640927 31 C 5.589407 1.356428 4.072390 3.682822 3.634048 32 H 7.972926 6.895247 6.558689 4.701451 3.121802 33 H 6.741831 3.376802 4.812230 4.220628 2.134196 34 H 4.089758 4.771522 5.745773 0.977842 3.212102 35 H 2.856714 2.263361 6.242247 3.360397 4.109797 36 H 2.452020 7.208239 10.603323 6.008392 6.783322 37 H 4.427793 8.671812 11.301143 6.508301 7.186945 38 H 6.778389 10.746549 12.590858 7.903413 8.684988 39 H 7.116043 9.694832 9.675287 5.733461 7.398443 40 H 4.910522 7.321644 7.927340 3.573619 5.574260 41 H 6.562863 4.515394 2.593793 2.245380 3.690084 42 H 8.884021 4.509231 2.597788 5.988426 6.018304 43 H 7.362237 2.559426 4.513481 5.764925 5.379238 44 H 4.116311 2.312025 6.117381 3.363946 2.073314 45 H 3.467068 3.840514 6.736789 2.723480 2.044202 46 H 4.223224 4.648316 5.540774 2.597673 5.136544 47 H 3.519776 4.382473 6.628245 3.930018 5.937654 48 H 4.645525 3.479584 4.927673 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406951 6.369975 0.000000 9 N 9.054744 11.118543 7.617961 0.000000 10 C 1.321463 1.358149 5.684365 9.804845 0.000000 11 C 2.203912 1.321067 5.609519 11.213207 2.085665 12 C 2.427736 3.594304 3.341577 9.958139 3.464169 13 C 3.271246 4.338214 2.938145 9.937353 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686646 15 C 5.701334 6.828669 3.158162 10.330170 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952207 17 C 5.970720 7.986581 2.304866 7.760597 7.291201 18 C 5.179641 7.298700 1.376074 6.856901 6.481149 19 C 8.123469 10.249025 6.472283 1.163106 8.961473 20 C 5.543214 7.773811 2.454793 5.390106 6.759339 21 C 6.428046 8.687611 3.724290 4.831489 7.607556 22 C 7.140845 9.393414 4.867671 3.508739 8.206825 23 C 7.074966 9.270446 5.075589 2.592414 8.036592 24 C 6.278029 8.416151 4.238679 3.510314 7.233260 25 C 5.461774 7.628847 2.857957 4.833288 6.554287 26 C 3.973136 4.237705 4.397290 11.261237 4.555889 27 C 4.306046 4.256420 5.162083 11.415144 4.607979 28 C 5.374694 4.788541 6.517168 12.725478 5.426410 29 C 6.075628 5.274481 7.189312 13.820896 6.123923 30 C 5.844878 5.255031 6.664906 13.702741 6.084082 31 C 4.863514 4.757739 5.332415 12.488343 5.351314 32 H 2.100195 2.150191 6.305834 9.492873 1.081520 33 H 3.231397 2.149503 6.096881 12.160618 3.145877 34 H 3.215201 4.952768 1.886204 8.089021 4.320754 35 H 5.083466 6.093354 3.317978 10.926396 6.121089 36 H 6.833185 8.878427 3.348576 7.721190 8.143072 37 H 6.789376 9.014208 4.065529 5.637403 8.000915 38 H 7.960801 10.200356 5.828474 3.488161 8.998039 39 H 6.553219 8.562874 4.881165 3.491556 7.378119 40 H 5.082630 7.124887 2.510169 5.649857 6.142054 41 H 4.087144 4.311836 4.908373 10.601510 4.392300 42 H 7.014023 5.981927 8.265829 14.819538 6.933765 43 H 6.649485 5.951458 7.426411 14.619586 6.870494 44 H 3.259904 3.972066 4.056104 10.893668 4.124779 45 H 2.518594 4.198820 2.740972 9.136068 3.755715 46 H 5.583566 6.837718 2.961516 9.584262 6.563029 47 H 6.612393 7.834052 3.474207 10.542289 7.678916 48 H 6.031918 6.810611 4.159315 11.274616 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952545 2.505983 1.501772 2.481234 17 C 7.157785 4.731247 4.782365 3.914766 4.693070 18 C 6.607503 4.329355 4.228262 3.662575 4.347081 19 C 10.255304 8.881932 8.854905 8.891196 9.230878 20 C 7.302611 5.296238 5.227622 4.916970 5.465820 21 C 8.277817 6.320321 6.464067 6.130413 6.765715 22 C 9.145677 7.396445 7.525166 7.324782 7.873890 23 C 9.144767 7.595417 7.558363 7.516200 7.905344 24 C 8.270934 6.769319 6.535590 6.570652 6.833237 25 C 7.307322 5.578836 5.286440 5.210643 5.525609 26 C 3.187484 2.502484 1.520228 2.534754 3.002501 27 C 3.545125 3.557050 2.528891 3.632019 3.689358 28 C 4.178252 4.690030 3.804089 4.784898 4.700316 29 C 4.499377 5.047049 4.346427 5.135891 5.141426 30 C 4.216917 4.365987 3.844300 4.425987 4.669968 31 C 3.567986 3.092200 2.557179 3.118706 3.627762 32 H 3.129982 4.451030 5.157888 6.590123 7.546890 33 H 1.080694 2.850102 3.517551 4.804597 5.818217 34 H 4.332324 2.655348 1.921439 2.481889 3.060534 35 H 4.873930 2.747860 2.170432 1.093238 2.158749 36 H 8.077278 5.684910 5.841265 4.953399 5.698789 37 H 8.520529 6.465039 6.754743 6.299442 7.054212 38 H 9.978351 8.251579 8.485380 8.259171 8.860078 39 H 8.524618 7.238969 6.883341 7.046528 7.167095 40 H 6.771485 5.112166 4.579704 4.582261 4.737729 41 H 3.838556 3.799116 2.721612 3.875422 3.839127 42 H 5.323763 6.092048 5.430716 6.189906 6.113283 43 H 4.887079 5.048849 4.694347 5.099589 5.383616 44 H 2.735375 1.090693 2.193077 2.816795 4.230339 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869854 7.216867 6.520711 10.430581 7.315170 28 C 6.130309 8.517754 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819067 9.499194 30 C 5.863993 8.199386 7.934067 12.647955 9.046598 31 C 4.512834 6.827466 6.574173 11.411024 7.713875 32 H 6.739369 7.894307 6.994661 8.745300 7.059630 33 H 5.679149 7.568727 7.151869 11.172770 7.997375 34 H 2.424750 4.144304 3.120730 7.025996 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765051 4.026051 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242680 9.660330 6.848277 42 H 7.645019 10.048101 9.606400 13.834810 10.572076 43 H 6.508521 8.761327 8.637669 13.546556 9.826083 44 H 3.365436 5.085543 4.956776 9.801678 6.065381 45 H 2.553875 3.867081 3.481359 8.045465 4.411942 46 H 2.756372 4.800557 4.171950 8.521968 5.053764 47 H 2.703924 4.534181 4.422465 9.434053 5.598216 48 H 3.435145 5.727661 5.398548 10.192763 6.505014 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003476 8.954984 7.855391 6.654571 27 C 8.633076 9.528068 9.278424 8.067599 6.997933 28 C 10.019398 10.912668 10.638099 9.406794 8.363907 29 C 10.783249 11.777618 11.630052 10.452822 9.326666 30 C 10.267822 11.365258 11.381502 10.296967 9.078103 31 C 8.911576 10.035405 10.113937 9.080396 7.826856 32 H 7.815035 8.242695 7.965886 7.218347 6.735179 33 H 9.003853 9.957545 10.011629 9.117052 8.071505 34 H 5.037926 5.927038 5.773603 4.665932 3.477650 35 H 6.797533 8.063917 8.384376 7.524866 6.151451 36 H 2.939954 4.261262 5.278524 5.289158 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579663 7.317735 6.351696 42 H 11.861984 12.843993 12.667137 11.470227 10.367488 43 H 11.001619 12.151916 12.251217 11.211996 9.959643 44 H 7.011084 8.165904 8.486416 7.727009 6.498539 45 H 5.331040 6.429766 6.739301 6.040861 4.858963 46 H 6.418157 7.396991 7.259365 6.092525 4.865243 47 H 6.812544 7.961429 8.093356 7.110584 5.799041 48 H 7.820032 8.912547 8.891836 7.767246 6.490872 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434331 6.219979 7.009776 7.080851 33 H 3.016656 3.475617 3.844159 3.842933 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271956 8.292412 9.588925 10.018012 9.196489 37 H 8.273457 9.077557 10.450610 11.100102 10.459775 38 H 9.979035 10.546951 11.932397 12.768470 12.311804 39 H 8.082382 8.108484 9.392266 10.531058 10.517861 40 H 5.845006 6.075981 7.420117 8.429785 8.270149 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950041 4.022317 45 H 3.452970 4.466233 5.684618 6.107066 5.411056 46 H 3.330416 3.686626 4.788997 5.494755 5.261221 47 H 4.010462 4.750092 5.682117 6.005816 5.437563 48 H 2.665609 3.207447 3.968765 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388431 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948027 4.905834 0.000000 35 H 2.820245 7.100361 4.729308 3.486571 0.000000 36 H 7.826261 8.696693 8.495395 5.183621 5.218129 37 H 9.080049 8.276690 9.182696 5.566880 6.814258 38 H 10.967375 8.990337 10.795885 6.949323 8.936982 39 H 9.379695 7.271950 9.393579 4.964557 8.061605 40 H 7.076878 6.391804 7.492021 2.708564 5.603824 41 H 3.371056 5.069998 4.050925 3.173844 4.530286 42 H 3.392062 7.770705 4.605262 6.933631 6.069754 43 H 2.137511 7.887348 3.957587 6.553600 4.570695 44 H 2.790852 5.162017 2.696441 3.638414 2.573032 45 H 4.093713 4.605174 3.798238 2.549039 3.051987 46 H 4.262052 7.297022 6.143946 2.625835 3.063587 47 H 4.436293 8.521723 6.748870 3.875793 2.519325 48 H 3.083323 7.767561 5.618448 3.725691 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325199 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303099 4.962987 4.305984 0.000000 40 H 4.755959 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738296 10.001013 7.256674 5.387767 42 H 11.086180 12.184646 13.839246 11.506440 9.451091 43 H 9.709750 11.110128 13.067603 11.484884 9.192057 44 H 5.972037 7.013536 8.967418 8.253053 6.073533 45 H 4.766387 5.423599 7.242307 6.626317 4.570923 46 H 5.816777 6.864186 8.428457 6.312140 3.970647 47 H 5.434116 7.013602 8.902063 7.516054 5.117419 48 H 6.732824 8.113099 9.909845 8.021489 5.636998 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540995 7.162564 6.063693 1.773791 0.000000 46 H 3.524718 6.459273 6.096523 4.759947 4.396382 47 H 4.917928 6.929744 6.018899 4.919122 4.841876 48 H 3.562171 5.192640 4.591941 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755457826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211574158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000029 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1628 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2252 262. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 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 -0.000000226 -0.000003271 -0.000002194 2 9 -0.000000345 -0.000001566 -0.000000980 3 9 0.000002470 0.000003114 0.000001415 4 8 0.000000687 0.000000877 0.000000197 5 7 -0.000002035 0.000001395 0.000000850 6 7 -0.000002156 0.000001314 0.000001724 7 7 -0.000003372 0.000002723 0.000002383 8 7 0.000000263 -0.000000929 -0.000000633 9 7 -0.000000102 0.000001724 0.000001094 10 6 -0.000002825 0.000002054 0.000002409 11 6 -0.000002451 0.000000987 0.000001289 12 6 -0.000001731 -0.000000696 0.000000099 13 6 0.000000315 0.000000095 -0.000000173 14 6 0.000000829 -0.000001475 -0.000000957 15 6 0.000002566 -0.000000969 -0.000001232 16 6 0.000000430 -0.000001716 -0.000001345 17 6 -0.000000441 -0.000002803 -0.000001890 18 6 0.000000044 -0.000001725 -0.000001058 19 6 0.000000095 0.000001007 0.000000891 20 6 -0.000000028 -0.000000920 -0.000000525 21 6 -0.000000860 -0.000001378 -0.000000889 22 6 -0.000000680 -0.000000791 -0.000000326 23 6 -0.000000315 0.000000575 0.000000270 24 6 0.000000685 0.000000943 0.000000383 25 6 0.000000727 0.000000219 0.000000082 26 6 0.000000577 0.000000340 0.000000132 27 6 0.000001458 0.000001559 0.000000600 28 6 0.000001484 0.000001962 0.000001156 29 6 0.000001426 0.000001252 0.000000394 30 6 0.000000679 0.000000032 -0.000000164 31 6 0.000000062 -0.000000338 -0.000000126 32 1 -0.000003129 0.000003243 0.000002944 33 1 -0.000002279 0.000000847 0.000001286 34 1 0.000000522 0.000000451 0.000000347 35 1 0.000000391 -0.000001975 -0.000001462 36 1 -0.000000779 -0.000003586 -0.000002131 37 1 -0.000001539 -0.000002274 -0.000001150 38 1 -0.000001483 -0.000001117 -0.000000384 39 1 0.000001348 0.000001826 0.000000918 40 1 0.000001342 0.000000627 0.000000090 41 1 0.000001597 0.000002162 0.000001004 42 1 0.000001585 0.000001600 0.000000693 43 1 0.000000278 -0.000000560 -0.000000466 44 1 -0.000001939 -0.000001006 -0.000000304 45 1 -0.000001815 -0.000000675 0.000000050 46 1 0.000002894 -0.000000345 -0.000000976 47 1 0.000002927 -0.000001973 -0.000002049 48 1 0.000002848 -0.000000844 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000075 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 45 DE= -2.82D-11 DEPred=-2.09D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00249 0.00315 0.00354 0.00452 0.00838 Eigenvalues --- 0.00893 0.01046 0.01407 0.01530 0.01649 Eigenvalues --- 0.01806 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02157 0.02172 0.02178 0.02192 Eigenvalues --- 0.02195 0.02203 0.02217 0.02223 0.02225 Eigenvalues --- 0.02236 0.02243 0.02255 0.02284 0.02433 Eigenvalues --- 0.02485 0.02534 0.03078 0.03299 0.04516 Eigenvalues --- 0.04809 0.04828 0.05168 0.05495 0.05540 Eigenvalues --- 0.05645 0.05988 0.06280 0.06642 0.06869 Eigenvalues --- 0.07581 0.08410 0.08465 0.09454 0.12501 Eigenvalues --- 0.14934 0.15620 0.15723 0.15898 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16022 0.16037 0.16150 0.16792 0.18410 Eigenvalues --- 0.19271 0.19412 0.20839 0.22053 0.22142 Eigenvalues --- 0.22665 0.22966 0.23431 0.23614 0.23945 Eigenvalues --- 0.24297 0.24678 0.24888 0.24987 0.25026 Eigenvalues --- 0.25098 0.25370 0.25845 0.25974 0.26915 Eigenvalues --- 0.28233 0.29342 0.30211 0.30388 0.30934 Eigenvalues --- 0.31526 0.33307 0.34424 0.34469 0.34535 Eigenvalues --- 0.34679 0.34750 0.34971 0.35029 0.35305 Eigenvalues --- 0.35360 0.35391 0.35413 0.35430 0.35483 Eigenvalues --- 0.35761 0.35929 0.36057 0.36489 0.36982 Eigenvalues --- 0.40416 0.41093 0.41818 0.42006 0.42310 Eigenvalues --- 0.43148 0.43728 0.45375 0.45768 0.46322 Eigenvalues --- 0.46487 0.46929 0.46994 0.47296 0.47413 Eigenvalues --- 0.47800 0.47871 0.49069 0.50709 0.52209 Eigenvalues --- 0.52522 0.53763 0.54294 0.55769 0.59338 Eigenvalues --- 0.64121 0.67566 1.26808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.69612911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48842742D-03 Quartic linear search produced a step of -0.21600. Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 -0.00000 0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 0.00000 3.24174 R3 2.56328 -0.00000 -0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 -0.00000 0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 -0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 -0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 -0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 -0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 -0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 -0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 -0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 -0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 -0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 -0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 -0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 -0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 -0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 -0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 0.00000 2.10983 A5 2.25341 -0.00000 -0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 -0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 -0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 -0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 -0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 -0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 -0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 -0.00000 0.00000 1.86435 A18 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 -0.00000 0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 -0.00000 0.00000 0.00000 1.93896 A28 1.91437 -0.00000 -0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88998 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 -0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 -0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 -0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 -0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 -0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A43 2.10899 0.00000 0.00000 -0.00000 0.00000 2.10899 A44 2.24732 -0.00000 -0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 -0.00000 0.00000 0.00000 2.20912 A48 2.11596 -0.00000 -0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 -0.00000 0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 -0.00000 0.00000 2.07785 A51 2.10713 -0.00000 -0.00000 0.00000 -0.00000 2.10713 A52 2.09740 0.00000 -0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 0.00000 2.07847 A54 2.08907 0.00000 -0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 -0.00000 0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 0.00000 2.09625 A60 2.08907 -0.00000 -0.00000 0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 -0.00000 0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 0.00000 2.09425 A66 2.09954 -0.00000 -0.00000 0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 -0.00000 -0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 -0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 -0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 -0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 -0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 -0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 -0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 -0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 -0.00000 0.00000 -0.00000 3.13733 D12 -3.05189 -0.00000 -0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 0.00000 -0.00000 0.00000 0.00000 0.09652 D14 -1.56542 0.00000 0.00000 -0.00000 0.00000 -1.56542 D15 2.57798 0.00000 0.00000 -0.00000 0.00000 2.57798 D16 0.52829 0.00000 0.00000 -0.00000 0.00000 0.52829 D17 1.46561 0.00000 0.00000 -0.00000 -0.00000 1.46561 D18 -0.67417 0.00000 0.00000 -0.00000 0.00000 -0.67417 D19 -2.72386 0.00000 0.00000 -0.00000 0.00000 -2.72386 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 -0.00000 -0.00000 -0.00000 -0.00000 3.12919 D22 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13537 -0.00000 -0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D26 -0.00847 -0.00000 -0.00000 0.00000 0.00000 -0.00847 D27 3.13383 -0.00000 -0.00000 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-0.00000 3.13807 D100 0.00462 0.00000 -0.00000 0.00000 0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D104 3.13433 -0.00000 -0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 -0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 -0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 -0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D121 3.13114 -0.00000 -0.00000 0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 -0.00000 0.00000 -0.00000 -0.00966 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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.797712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700013 2 9 0 -2.025397 10.793243 2.825097 3 9 0 2.451657 9.492842 0.044055 4 8 0 1.048675 8.394974 4.494276 5 7 0 1.086030 11.149271 5.102099 6 7 0 2.097036 10.862103 5.947835 7 7 0 2.723953 12.460336 4.473075 8 7 0 -0.528071 7.361689 6.474256 9 7 0 3.815132 4.275772 11.919165 10 6 0 3.051931 11.675294 5.531710 11 6 0 1.478448 12.094195 4.228379 12 6 0 -0.145746 10.401605 5.140510 13 6 0 -0.086175 9.166725 4.198454 14 6 0 -1.387631 8.317744 4.367628 15 6 0 -1.372951 7.095183 3.442897 16 6 0 -1.517969 7.870663 5.795370 17 6 0 -2.201399 7.295546 8.057924 18 6 0 -0.887283 7.037200 7.762376 19 6 0 3.017756 4.747235 11.215795 20 6 0 0.113350 6.455745 8.663743 21 6 0 -0.088990 6.423667 10.051637 22 6 0 0.858277 5.861448 10.892574 23 6 0 2.036645 5.325525 10.352125 24 6 0 2.254676 5.360370 8.967737 25 6 0 1.298038 5.921825 8.135593 26 6 0 0.055859 9.646919 2.763068 27 6 0 1.196450 9.331173 2.025180 28 6 0 1.340225 9.811700 0.731398 29 6 0 0.380221 10.610017 0.125272 30 6 0 -0.763068 10.931694 0.851017 31 6 0 -0.904337 10.449557 2.143188 32 1 0 4.018660 11.706847 6.015577 33 1 0 0.832343 12.479257 3.452380 34 1 0 0.863559 7.954280 5.347326 35 1 0 -2.244388 8.950304 4.120633 36 1 0 -2.739353 7.102436 8.975451 37 1 0 -0.985548 6.858353 10.482483 38 1 0 0.698616 5.841793 11.965727 39 1 0 3.168235 4.945611 8.554080 40 1 0 1.458424 5.944612 7.063057 41 1 0 1.968567 8.716722 2.471404 42 1 0 0.527750 10.969057 -0.887543 43 1 0 -1.546212 11.552205 0.428220 44 1 0 -0.971795 11.058754 4.865901 45 1 0 -0.284884 10.075114 6.172400 46 1 0 -0.491649 6.482801 3.646392 47 1 0 -2.267379 6.486089 3.597064 48 1 0 -1.343706 7.408184 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793552 0.000000 5 N 5.409648 3.872012 5.494771 2.820815 0.000000 6 N 5.900382 5.172107 6.070853 3.049364 1.349025 7 N 7.599722 5.296354 5.338201 4.397064 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339805 9 N 9.345940 12.621065 13.042052 8.930291 10.058100 10 C 7.183437 5.820914 5.936143 3.981182 2.079912 11 C 6.562102 3.992319 5.022225 3.733583 1.345459 12 C 4.052535 3.007923 5.791909 2.422980 1.441441 13 C 4.016766 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985672 5.900362 2.440818 3.830926 15 C 3.744944 3.805655 5.650533 2.942640 5.023462 16 C 1.736254 4.197795 7.174051 2.924963 4.243903 17 C 1.715453 6.296613 9.523714 4.946849 5.864750 18 C 2.542175 6.307130 8.760775 4.033852 5.280167 19 C 8.185552 11.506147 12.151092 7.896967 9.060624 20 C 3.980607 7.581419 9.433486 4.692536 5.971650 21 C 4.701471 8.664049 10.771556 6.005380 6.943337 22 C 6.076016 9.885462 11.550595 6.884274 7.844906 23 C 6.760733 10.151467 11.126324 6.686703 7.898257 24 C 6.290508 9.250252 9.836068 5.538512 7.058347 25 C 4.973174 7.935824 8.919416 4.408836 6.047580 26 C 5.252984 2.376875 3.627205 2.355871 2.964688 27 C 6.423211 3.627370 2.350859 2.644757 3.575626 28 C 7.601594 4.083432 1.345136 4.031298 4.577853 29 C 7.845135 3.620721 2.354894 4.943828 5.055469 30 C 6.921914 2.347262 3.613300 4.794862 4.640927 31 C 5.589404 1.356428 4.072390 3.682822 3.634049 32 H 7.972915 6.895249 6.558688 4.701454 3.121802 33 H 6.741821 3.376804 4.812227 4.220629 2.134195 34 H 4.089756 4.771522 5.745774 0.977842 3.212102 35 H 2.856713 2.263359 6.242249 3.360396 4.109795 36 H 2.452020 7.208234 10.603323 6.008389 6.783309 37 H 4.427793 8.671805 11.301137 6.508295 7.186929 38 H 6.778389 10.746545 12.590853 7.903408 8.684976 39 H 7.116042 9.694837 9.675294 5.733467 7.398456 40 H 4.910522 7.321649 7.927348 3.573627 5.574272 41 H 6.562863 4.515394 2.593793 2.245380 3.690084 42 H 8.884020 4.509231 2.597788 5.988426 6.018303 43 H 7.362234 2.559426 4.513481 5.764925 5.379238 44 H 4.116303 2.312024 6.117377 3.363946 2.073313 45 H 3.467056 3.840512 6.736788 2.723482 2.044203 46 H 4.223230 4.648314 5.540779 2.597674 5.136545 47 H 3.519783 4.382472 6.628252 3.930018 5.937655 48 H 4.645528 3.479581 4.927682 3.331691 5.217521 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406949 6.369975 0.000000 9 N 9.054745 11.118544 7.617961 0.000000 10 C 1.321463 1.358149 5.684364 9.804845 0.000000 11 C 2.203912 1.321067 5.609518 11.213208 2.085665 12 C 2.427737 3.594303 3.341577 9.958141 3.464169 13 C 3.271246 4.338215 2.938145 9.937354 4.232990 14 C 4.594967 5.837577 2.467948 10.021577 5.686646 15 C 5.701334 6.828672 3.158162 10.330170 6.702249 16 C 4.694702 6.388072 1.303779 8.880657 5.952204 17 C 5.970708 7.986569 2.304866 7.760597 7.291189 18 C 5.179633 7.298694 1.376074 6.856901 6.481142 19 C 8.123469 10.249025 6.472283 1.163106 8.961473 20 C 5.543208 7.773806 2.454793 5.390106 6.759333 21 C 6.428033 8.687598 3.724289 4.831489 7.607543 22 C 7.140835 9.393404 4.867671 3.508739 8.206813 23 C 7.074965 9.270445 5.075589 2.592414 8.036590 24 C 6.278035 8.416158 4.238680 3.510314 7.233268 25 C 5.461779 7.628853 2.857958 4.833288 6.554293 26 C 3.973137 4.237707 4.397290 11.261237 4.555890 27 C 4.306045 4.256421 5.162084 11.415144 4.607979 28 C 5.374693 4.788541 6.517169 12.725478 5.426409 29 C 6.075627 5.274481 7.189313 13.820897 6.123923 30 C 5.844877 5.255033 6.664906 13.702742 6.084082 31 C 4.863514 4.757741 5.332415 12.488344 5.351315 32 H 2.100195 2.150191 6.305834 9.492874 1.081520 33 H 3.231397 2.149503 6.096881 12.160618 3.145877 34 H 3.215200 4.952769 1.886204 8.089021 4.320755 35 H 5.083464 6.093353 3.317978 10.926396 6.121087 36 H 6.833170 8.878411 3.348575 7.721189 8.143055 37 H 6.789358 9.014189 4.065528 5.637403 8.000895 38 H 7.960787 10.200340 5.828473 3.488161 8.998022 39 H 6.553233 8.562890 4.881166 3.491555 7.378135 40 H 5.082644 7.124902 2.510170 5.649857 6.142069 41 H 4.087143 4.311837 4.908374 10.601511 4.392300 42 H 7.014021 5.981927 8.265830 14.819539 6.933764 43 H 6.649485 5.951460 7.426411 14.619587 6.870494 44 H 3.259904 3.972065 4.056105 10.893671 4.124779 45 H 2.518596 4.198820 2.740972 9.136072 3.755716 46 H 5.583567 6.837721 2.961517 9.584263 6.563031 47 H 6.612393 7.834055 3.474205 10.542287 7.678917 48 H 6.031920 6.810616 4.159315 11.274618 6.882062 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545997 1.563066 0.000000 15 C 5.808406 3.914121 2.553026 1.532970 0.000000 16 C 5.410379 2.952542 2.505983 1.501771 2.481234 17 C 7.157774 4.731238 4.782362 3.914766 4.693074 18 C 6.607497 4.329351 4.228260 3.662575 4.347083 19 C 10.255304 8.881933 8.854905 8.891196 9.230878 20 C 7.302607 5.296236 5.227622 4.916970 5.465821 21 C 8.277806 6.320315 6.464064 6.130412 6.765717 22 C 9.145668 7.396441 7.525163 7.324781 7.873891 23 C 9.144766 7.595417 7.558363 7.516200 7.905344 24 C 8.270940 6.769324 6.535593 6.570652 6.833236 25 C 7.307327 5.578841 5.286443 5.210644 5.525608 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545124 3.557049 2.528891 3.632020 3.689362 28 C 4.178249 4.690028 3.804088 4.784900 4.700321 29 C 4.499375 5.047047 4.346427 5.135893 5.141430 30 C 4.216916 4.365986 3.844299 4.425988 4.669970 31 C 3.567986 3.092199 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157890 6.590124 7.546893 33 H 1.080694 2.850101 3.517552 4.804597 5.818218 34 H 4.332324 2.655348 1.921439 2.481889 3.060535 35 H 4.873928 2.747857 2.170432 1.093238 2.158749 36 H 8.077264 5.684900 5.841261 4.953399 5.698794 37 H 8.520513 6.465028 6.754737 6.299441 7.054215 38 H 9.978338 8.251571 8.485376 8.259169 8.860080 39 H 8.524630 7.238978 6.883347 7.046530 7.167093 40 H 6.771497 5.112176 4.579711 4.582262 4.737727 41 H 3.838555 3.799115 2.721612 3.875424 3.839132 42 H 5.323761 6.092046 5.430716 6.189908 6.113287 43 H 4.887079 5.048847 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181999 2.749837 4.184981 46 H 5.975595 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713259 3.507866 2.173174 1.093052 48 H 5.768970 4.234173 2.814752 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717198 1.402932 22 C 5.972016 4.410611 3.771937 2.451386 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209227 6.708566 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879993 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647956 9.046597 31 C 4.512834 6.827463 6.574172 11.411024 7.713874 32 H 6.739366 7.894295 6.994654 8.745300 7.059625 33 H 5.679147 7.568717 7.151864 11.172770 7.997371 34 H 2.424750 4.144302 3.120728 7.025996 3.715782 35 H 2.120861 4.271104 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026051 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048100 9.606400 13.834811 10.572076 43 H 6.508521 8.761324 8.637667 13.546556 9.826082 44 H 3.365434 5.085536 4.956774 9.801681 6.065381 45 H 2.553871 3.867070 3.481354 8.045468 4.411940 46 H 2.756374 4.800564 4.171954 8.521969 5.053767 47 H 2.703924 4.534186 4.422466 9.434051 5.598217 48 H 3.435145 5.727664 5.398550 10.192764 6.505015 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954984 7.855394 6.654574 27 C 8.633073 9.528065 9.278424 8.067603 6.997937 28 C 10.019394 10.912665 10.638099 9.406797 8.363911 29 C 10.783246 11.777615 11.630053 10.452826 9.326670 30 C 10.267819 11.365255 11.381502 10.296970 9.078105 31 C 8.911573 10.035402 10.113937 9.080399 7.826859 32 H 7.815021 8.242682 7.965884 7.218356 6.735186 33 H 9.003844 9.957537 10.011628 9.117058 8.071509 34 H 5.037922 5.927035 5.773603 4.665935 3.477653 35 H 6.797532 8.063916 8.384376 7.524867 6.151452 36 H 2.939953 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961106 8.579663 7.317739 6.351700 42 H 11.861981 12.843990 12.667137 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.211999 9.959645 44 H 7.011080 8.165901 8.486418 7.727015 6.498544 45 H 5.331033 6.429762 6.739302 6.040868 4.858969 46 H 6.418161 7.396994 7.259367 6.092525 4.865243 47 H 6.812546 7.961430 8.093354 7.110581 5.799037 48 H 7.820034 8.912549 8.891837 7.767246 6.490873 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525025 5.434332 6.219979 7.009776 7.080851 33 H 3.016656 3.475616 3.844157 3.842931 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273452 9.077551 10.450605 11.100096 10.459769 38 H 9.979031 10.546947 11.932392 12.768465 12.311799 39 H 8.082388 8.108491 9.392273 10.531064 10.517866 40 H 5.845012 6.075988 7.420124 8.429792 8.270155 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898438 4.950037 4.022313 45 H 3.452970 4.466232 5.684617 6.107065 5.411055 46 H 3.330416 3.686628 4.789000 5.494757 5.261221 47 H 4.010465 4.750097 5.682123 6.005822 5.437566 48 H 2.665612 3.207453 3.968772 4.287155 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388432 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948028 4.905834 0.000000 35 H 2.820245 7.100360 4.729307 3.486571 0.000000 36 H 7.826258 8.696677 8.495382 5.183618 5.218128 37 H 9.080043 8.276669 9.182681 5.566874 6.814255 38 H 10.967370 8.990319 10.795873 6.949319 8.936980 39 H 9.379701 7.271969 9.393591 4.964563 8.061606 40 H 7.076883 6.391821 7.492032 2.708572 5.603825 41 H 3.371056 5.069998 4.050924 3.173844 4.530287 42 H 3.392062 7.770705 4.605260 6.933632 6.069756 43 H 2.137511 7.887349 3.957587 6.553600 4.570695 44 H 2.790848 5.162017 2.696439 3.638414 2.573029 45 H 4.093712 4.605175 3.798237 2.549040 3.051983 46 H 4.262051 7.297025 6.143946 2.625836 3.063587 47 H 4.436294 8.521725 6.748871 3.875793 2.519326 48 H 3.083324 7.767566 5.618451 3.725693 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325200 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738290 10.001008 7.256681 5.387775 42 H 11.086179 12.184641 13.839241 11.506447 9.451098 43 H 9.709747 11.110122 13.067599 11.484890 9.192062 44 H 5.972028 7.013527 8.967413 8.253062 6.073542 45 H 4.766374 5.423587 7.242301 6.626328 4.570934 46 H 5.816785 6.864191 8.428461 6.312139 3.970646 47 H 5.434123 7.013606 8.902065 7.516048 5.117413 48 H 6.732828 8.113101 9.909846 8.021489 5.636998 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946326 4.501829 0.000000 45 H 4.540995 7.162563 6.063691 1.773791 0.000000 46 H 3.524722 6.459275 6.096523 4.759946 4.396382 47 H 4.917933 6.929750 6.018902 4.919121 4.841873 48 H 3.562179 5.192646 4.591942 4.423299 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757763450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213879724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3497 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000003242 -0.000002090 2 9 -0.000000458 -0.000001508 -0.000000959 3 9 0.000002395 0.000003115 0.000001473 4 8 0.000000656 0.000000903 0.000000313 5 7 -0.000002135 0.000000543 0.000000982 6 7 -0.000002452 0.000001557 0.000001548 7 7 -0.000002774 0.000002346 0.000002320 8 7 0.000000469 -0.000000985 -0.000000774 9 7 -0.000000083 0.000001705 0.000001116 10 6 -0.000002889 0.000002462 0.000002279 11 6 -0.000002534 0.000001409 0.000001714 12 6 -0.000001524 -0.000000372 0.000000156 13 6 0.000000244 -0.000000054 -0.000000066 14 6 0.000000788 -0.000001382 -0.000001081 15 6 0.000002538 -0.000001006 -0.000001310 16 6 0.000000400 -0.000001717 -0.000001243 17 6 -0.000000593 -0.000002931 -0.000001823 18 6 -0.000000028 -0.000001537 -0.000001121 19 6 -0.000000097 0.000001143 0.000000717 20 6 -0.000000061 -0.000000963 -0.000000542 21 6 -0.000000840 -0.000001313 -0.000000679 22 6 -0.000000794 -0.000000808 -0.000000317 23 6 -0.000000063 0.000000437 0.000000341 24 6 0.000000753 0.000000953 0.000000508 25 6 0.000000740 0.000000138 -0.000000043 26 6 0.000000606 0.000000310 0.000000109 27 6 0.000001370 0.000001557 0.000000708 28 6 0.000001668 0.000001969 0.000000923 29 6 0.000001320 0.000001254 0.000000483 30 6 0.000000615 0.000000048 -0.000000108 31 6 0.000000229 -0.000000373 -0.000000333 32 1 -0.000003216 0.000003196 0.000002901 33 1 -0.000002382 0.000000904 0.000001136 34 1 0.000000547 0.000000476 0.000000212 35 1 0.000000388 -0.000002072 -0.000001467 36 1 -0.000000821 -0.000003592 -0.000002173 37 1 -0.000001512 -0.000002312 -0.000001170 38 1 -0.000001507 -0.000001129 -0.000000389 39 1 0.000001356 0.000001863 0.000000896 40 1 0.000001361 0.000000680 0.000000087 41 1 0.000001624 0.000002132 0.000001031 42 1 0.000001606 0.000001596 0.000000670 43 1 0.000000296 -0.000000568 -0.000000452 44 1 -0.000001945 -0.000001070 -0.000000216 45 1 -0.000001787 -0.000000657 -0.000000017 46 1 0.000002931 -0.000000350 -0.000000937 47 1 0.000002951 -0.000001927 -0.000002040 48 1 0.000002859 -0.000000830 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001480 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 0.000000033 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 46 DE= 4.32D-11 DEPred=-8.80D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00302 0.00331 0.00430 0.00839 Eigenvalues --- 0.00897 0.01049 0.01412 0.01527 0.01650 Eigenvalues --- 0.01806 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02225 Eigenvalues --- 0.02234 0.02243 0.02255 0.02285 0.02434 Eigenvalues --- 0.02485 0.02534 0.03076 0.03300 0.04519 Eigenvalues --- 0.04794 0.04824 0.05167 0.05498 0.05542 Eigenvalues --- 0.05645 0.05987 0.06248 0.06646 0.06877 Eigenvalues --- 0.07643 0.08407 0.08465 0.09464 0.12521 Eigenvalues --- 0.15030 0.15662 0.15745 0.15902 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16025 0.16037 0.16152 0.16830 0.18431 Eigenvalues --- 0.19275 0.19412 0.20797 0.22053 0.22178 Eigenvalues --- 0.22655 0.22968 0.23437 0.23617 0.23960 Eigenvalues --- 0.24315 0.24679 0.24885 0.24991 0.25028 Eigenvalues --- 0.25098 0.25380 0.25848 0.25979 0.26973 Eigenvalues --- 0.28319 0.29342 0.30216 0.30389 0.30912 Eigenvalues --- 0.31687 0.33306 0.34426 0.34470 0.34537 Eigenvalues --- 0.34675 0.34748 0.34971 0.35039 0.35305 Eigenvalues --- 0.35360 0.35391 0.35414 0.35431 0.35485 Eigenvalues --- 0.35766 0.35930 0.36062 0.36492 0.36984 Eigenvalues --- 0.40445 0.41071 0.41836 0.42010 0.42313 Eigenvalues --- 0.43169 0.43748 0.45377 0.45812 0.46346 Eigenvalues --- 0.46483 0.46924 0.46986 0.47304 0.47431 Eigenvalues --- 0.47804 0.47880 0.49102 0.50742 0.52302 Eigenvalues --- 0.52510 0.53749 0.54314 0.55794 0.59337 Eigenvalues --- 0.64167 0.67586 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.81715162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58772569D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 -0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 -0.00000 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000017 0.000004 NO Predicted change in Energy=-6.994476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979334 6.700013 2 9 0 -2.025398 10.793239 2.825095 3 9 0 2.451667 9.492850 0.044063 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086025 11.149277 5.102095 6 7 0 2.097040 10.862110 5.947820 7 7 0 2.723933 12.460358 4.473067 8 7 0 -0.528070 7.361687 6.474256 9 7 0 3.815127 4.275760 11.919164 10 6 0 3.051927 11.675310 5.531693 11 6 0 1.478428 12.094212 4.228381 12 6 0 -0.145747 10.401604 5.140512 13 6 0 -0.086174 9.166725 4.198456 14 6 0 -1.387629 8.317741 4.367628 15 6 0 -1.372943 7.095180 3.442899 16 6 0 -1.517968 7.870661 5.795370 17 6 0 -2.201399 7.295544 8.057924 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017751 4.747225 11.215794 20 6 0 0.113349 6.455741 8.663743 21 6 0 -0.088978 6.423690 10.051639 22 6 0 0.858287 5.861467 10.892576 23 6 0 2.036641 5.325517 10.352125 24 6 0 2.254660 5.360337 8.967734 25 6 0 1.298023 5.921794 8.135590 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196455 9.331177 2.025186 28 6 0 1.340233 9.811705 0.731405 29 6 0 0.380228 10.610020 0.125276 30 6 0 -0.763063 10.931694 0.851018 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706864 6.015549 33 1 0 0.832314 12.479275 3.452391 34 1 0 0.863560 7.954278 5.347328 35 1 0 -2.244387 8.950298 4.120630 36 1 0 -2.739352 7.102432 8.975451 37 1 0 -0.985525 6.858399 10.482487 38 1 0 0.698636 5.841833 11.965732 39 1 0 3.168208 4.945556 8.554075 40 1 0 1.458399 5.944562 7.063052 41 1 0 1.968573 8.716728 2.471412 42 1 0 0.527758 10.969061 -0.887539 43 1 0 -1.546208 11.552202 0.428219 44 1 0 -0.971801 11.058749 4.865907 45 1 0 -0.284878 10.075112 6.172404 46 1 0 -0.491641 6.482798 3.646400 47 1 0 -2.267371 6.486085 3.597061 48 1 0 -1.343692 7.408179 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793550 0.000000 5 N 5.409648 3.872008 5.494763 2.820819 0.000000 6 N 5.900390 5.172103 6.070830 3.049361 1.349025 7 N 7.599722 5.296343 5.338193 4.397076 2.190286 8 N 2.553981 5.228186 7.400545 2.733885 4.339812 9 N 9.345939 12.621068 13.042050 8.930291 10.058114 10 C 7.183443 5.820906 5.936119 3.981185 2.079912 11 C 6.562098 3.992310 5.022229 3.733597 1.345459 12 C 4.052532 3.007927 5.791907 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985674 5.900363 2.440818 3.830927 15 C 3.744947 3.805657 5.650535 2.942636 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296614 9.523715 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280173 19 C 8.185551 11.506149 12.151089 7.896968 9.060637 20 C 3.980607 7.581421 9.433485 4.692537 5.971659 21 C 4.701471 8.664042 10.771546 6.005371 6.943327 22 C 6.076017 9.885457 11.550585 6.884266 7.844900 23 C 6.760732 10.151469 11.126322 6.686704 7.898270 24 C 6.290506 9.250262 9.836075 5.538522 7.058378 25 C 4.973172 7.935834 8.919425 4.408849 6.047612 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575620 28 C 7.601594 4.083432 1.345136 4.031296 4.577845 29 C 7.845136 3.620721 2.354894 4.943827 5.055460 30 C 6.921914 2.347262 3.613300 4.794861 4.640919 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972925 6.895240 6.558656 4.701455 3.121802 33 H 6.741811 3.376793 4.812248 4.220646 2.134195 34 H 4.089755 4.771523 5.745772 0.977842 3.212109 35 H 2.856714 2.263361 6.242250 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008389 6.783314 37 H 4.427794 8.671792 11.301120 6.508278 7.186903 38 H 6.778390 10.746536 12.590839 7.903396 8.684960 39 H 7.116040 9.694852 9.675309 5.733485 7.398500 40 H 4.910519 7.321666 7.927366 3.573652 5.574322 41 H 6.562863 4.515395 2.593793 2.245378 3.690079 42 H 8.884021 4.509231 2.597789 5.988425 6.018294 43 H 7.362235 2.559426 4.513481 5.764924 5.379230 44 H 4.116293 2.312029 6.117381 3.363946 2.073313 45 H 3.467058 3.840519 6.736784 2.723479 2.044203 46 H 4.223230 4.648317 5.540785 2.597672 5.136546 47 H 3.519788 4.382471 6.628253 3.930017 5.937655 48 H 4.645532 3.479584 4.927681 3.331684 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054765 11.118575 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804876 0.000000 11 C 2.203912 1.321067 5.609527 11.213228 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271243 4.338218 2.938146 9.937354 4.232989 14 C 4.594968 5.837579 2.467948 10.021575 5.686648 15 C 5.701331 6.828673 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880656 5.952211 17 C 5.970721 7.986576 2.304866 7.760596 7.291202 18 C 5.179647 7.298706 1.376074 6.856900 6.481158 19 C 8.123489 10.249054 6.472282 1.163106 8.961503 20 C 5.543226 7.773824 2.454793 5.390105 6.759355 21 C 6.428031 8.687595 3.724286 4.831489 7.607543 22 C 7.140836 9.393407 4.867668 3.508739 8.206820 23 C 7.074985 9.270472 5.075588 2.592414 8.036619 24 C 6.278075 8.416208 4.238681 3.510313 7.233319 25 C 5.461821 7.628900 2.857960 4.833288 6.554343 26 C 3.973125 4.237703 4.397291 11.261237 4.555879 27 C 4.306027 4.256417 5.162084 11.415143 4.607963 28 C 5.374672 4.788531 6.517169 12.725476 5.426388 29 C 6.075608 5.274466 7.189313 13.820896 6.123900 30 C 5.844863 5.255017 6.664907 13.702742 6.084064 31 C 4.863504 4.757730 5.332415 12.488344 5.351302 32 H 2.100195 2.150191 6.305849 9.492913 1.081520 33 H 3.231397 2.149503 6.096887 12.160637 3.145877 34 H 3.215206 4.952785 1.886204 8.089021 4.320765 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833185 8.878419 3.348575 7.721186 8.143070 37 H 6.789338 9.014165 4.065523 5.637403 8.000876 38 H 7.960777 10.200330 5.828470 3.488161 8.998016 39 H 6.553287 8.562958 4.881168 3.491555 7.378204 40 H 5.082704 7.124970 2.510175 5.649857 6.142138 41 H 4.087124 4.311839 4.908374 10.601508 4.392286 42 H 7.014001 5.981910 8.265830 14.819538 6.933740 43 H 6.649472 5.951441 7.426412 14.619587 6.870476 44 H 3.259906 3.972063 4.056101 10.893670 4.124779 45 H 2.518599 4.198820 2.740974 9.136070 3.755717 46 H 5.583563 6.837728 2.961511 9.584252 6.563031 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031911 6.810613 4.159311 11.274608 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319497 1.554331 0.000000 14 C 4.742932 2.545997 1.563066 0.000000 15 C 5.808410 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329350 4.228260 3.662574 4.347081 19 C 10.255324 8.881935 8.854906 8.891194 9.230871 20 C 7.302618 5.296237 5.227622 4.916969 5.465818 21 C 8.277797 6.320300 6.464054 6.130409 6.765716 22 C 9.145664 7.396429 7.525156 7.324778 7.873889 23 C 9.144784 7.595419 7.558363 7.516198 7.905338 24 C 8.270978 6.769340 6.535603 6.570653 6.833227 25 C 7.307365 5.578859 5.286454 5.210646 5.525599 26 C 3.187486 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557047 2.528891 3.632021 3.689363 28 C 4.178251 4.690027 3.804088 4.784901 4.700323 29 C 4.499371 5.047047 4.346427 5.135894 5.141433 30 C 4.216908 4.365987 3.844300 4.425989 4.669972 31 C 3.567980 3.092200 2.557179 3.118707 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517559 4.804598 5.818224 34 H 4.332338 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077265 5.684899 5.841261 4.953399 5.698794 37 H 8.520484 6.465000 6.754720 6.299434 7.054216 38 H 9.978322 8.251552 8.485364 8.259165 8.860079 39 H 8.524685 7.239003 6.883362 7.046533 7.167081 40 H 6.771555 5.112208 4.579732 4.582266 4.737713 41 H 3.838565 3.799113 2.721611 3.875425 3.839132 42 H 5.323755 6.092045 5.430716 6.189910 6.113290 43 H 4.887068 5.048849 4.694347 5.099591 5.383620 44 H 2.735370 1.090693 2.193076 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975604 4.208213 2.769952 2.165636 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768970 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032714 2.500882 3.717198 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942595 3.759861 2.451935 2.424362 25 C 4.147833 3.760210 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209227 6.708566 27 C 4.869855 7.216866 6.520710 10.430581 7.315169 28 C 6.130311 8.517753 7.879992 11.763734 8.699985 29 C 6.577021 8.976494 8.526250 12.819067 9.499194 30 C 5.863994 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827463 6.574172 11.411025 7.713875 32 H 6.739375 7.894312 6.994674 8.745338 7.059651 33 H 5.679146 7.568713 7.151866 11.172787 7.997379 34 H 2.424749 4.144302 3.120728 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611383 2.941646 37 H 4.824649 2.747354 2.727751 4.584868 2.162750 38 H 6.863151 5.078823 4.648896 2.671866 3.409189 39 H 6.174701 5.882286 4.631281 2.673335 3.409523 40 H 3.765054 4.026046 2.680509 4.594612 2.152364 41 H 4.890859 7.114601 6.242679 9.660329 6.848276 42 H 7.645021 10.048101 9.606400 13.834810 10.572076 43 H 6.508522 8.761325 8.637668 13.546557 9.826083 44 H 3.365428 5.085528 4.956768 9.801680 6.065377 45 H 2.553874 3.867071 3.481354 8.045467 4.411939 46 H 2.756371 4.800560 4.171948 8.521959 5.053759 47 H 2.703926 4.534190 4.422467 9.434047 5.598216 48 H 3.435145 5.727665 5.398547 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970785 9.003465 8.954985 7.855403 6.654584 27 C 8.633063 9.528056 9.278423 8.067611 6.997946 28 C 10.019385 10.912656 10.638098 9.406805 8.363920 29 C 10.783237 11.777607 11.630052 10.452834 9.326679 30 C 10.267810 11.365248 11.381503 10.296978 9.078115 31 C 8.911565 10.035395 10.113938 9.080408 7.826869 32 H 7.815027 8.242694 7.965920 7.218414 6.735242 33 H 9.003831 9.957530 10.011643 9.117092 8.071543 34 H 5.037914 5.927028 5.773604 4.665944 3.477665 35 H 6.797529 8.063914 8.384376 7.524869 6.151455 36 H 2.939959 4.261265 5.278520 5.289151 4.289484 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182383 8.961097 8.579661 7.317747 6.351709 42 H 11.861972 12.843982 12.667137 11.470239 10.367500 43 H 11.001608 12.151906 12.251217 11.212008 9.959654 44 H 7.011061 8.165886 8.486416 7.727026 6.498556 45 H 5.331016 6.429748 6.739301 6.040881 4.858985 46 H 6.418156 7.396988 7.259357 6.092511 4.865229 47 H 6.812552 7.961434 8.093351 7.110570 5.799026 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434311 6.219951 7.009748 7.080830 33 H 3.016666 3.475635 3.844174 3.842940 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271953 8.292410 9.588924 10.018011 9.196487 37 H 8.273435 9.077534 10.450588 11.100080 10.459753 38 H 9.979018 10.546933 11.932378 12.768452 12.311788 39 H 8.082403 8.108506 9.392288 10.531079 10.517881 40 H 5.845032 6.076008 7.420143 8.429809 8.270172 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022319 45 H 3.452970 4.466230 5.684614 6.107065 5.411057 46 H 3.330420 3.686634 4.789006 5.494764 5.261226 47 H 4.010464 4.750098 5.682124 6.005823 5.437567 48 H 2.665610 3.207452 3.968772 4.287156 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948037 4.905849 0.000000 35 H 2.820246 7.100361 4.729303 3.486570 0.000000 36 H 7.826259 8.696697 8.495377 5.183618 5.218130 37 H 9.080027 8.276655 9.182649 5.566860 6.814250 38 H 10.967359 8.990318 10.795855 6.949309 8.936977 39 H 9.379716 7.272047 9.393642 4.964578 8.061611 40 H 7.076901 6.391895 7.492084 2.708598 5.603830 41 H 3.371056 5.069979 4.050946 3.173843 4.530287 42 H 3.392062 7.770674 4.605267 6.933631 6.069757 43 H 2.137511 7.887328 3.957581 6.553600 4.570696 44 H 2.790854 5.162018 2.696433 3.638413 2.573029 45 H 4.093715 4.605177 3.798235 2.549039 3.051992 46 H 4.262056 7.297024 6.143959 2.625830 3.063587 47 H 4.436294 8.521725 6.748874 3.875791 2.519325 48 H 3.083326 7.767555 5.618456 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325214 0.000000 38 H 4.727648 2.463700 0.000000 39 H 6.303090 4.962987 4.305984 0.000000 40 H 4.755948 4.301208 4.962263 2.478832 0.000000 41 H 8.189813 8.738273 10.000994 7.256697 5.387796 42 H 11.086180 12.184624 13.839228 11.506461 9.451115 43 H 9.709749 11.110107 13.067588 11.484904 9.192078 44 H 5.972020 7.013494 8.967390 8.253083 6.073567 45 H 4.766376 5.423557 7.242279 6.626350 4.570964 46 H 5.816781 6.864189 8.428457 6.312122 3.970626 47 H 5.434126 7.013618 8.902073 7.516032 5.117392 48 H 6.732830 8.113101 9.909843 8.021476 5.636985 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946332 4.501835 0.000000 45 H 4.540990 7.162563 6.063696 1.773792 0.000000 46 H 3.524726 6.459282 6.096528 4.759945 4.396381 47 H 4.917934 6.929751 6.018901 4.919118 4.841878 48 H 3.562175 5.192648 4.591945 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755451585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211567804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000014 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 398. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2238 196. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 -0.000003268 -0.000002133 2 9 -0.000000420 -0.000001568 -0.000000868 3 9 0.000002387 0.000003122 0.000001489 4 8 0.000000687 0.000000790 0.000000559 5 7 -0.000002077 0.000000775 0.000001146 6 7 -0.000002488 0.000001502 0.000001427 7 7 -0.000002893 0.000002454 0.000002311 8 7 0.000000436 -0.000000973 -0.000000805 9 7 0.000000006 0.000001646 0.000001190 10 6 -0.000002874 0.000002360 0.000002456 11 6 -0.000002626 0.000001182 0.000001412 12 6 -0.000001404 -0.000000259 0.000000158 13 6 0.000000152 -0.000000087 -0.000000157 14 6 0.000000830 -0.000001191 -0.000001107 15 6 0.000002502 -0.000001154 -0.000001377 16 6 0.000000399 -0.000001805 -0.000001263 17 6 -0.000000396 -0.000002878 -0.000001777 18 6 -0.000000034 -0.000001649 -0.000001057 19 6 -0.000000222 0.000001222 0.000000633 20 6 -0.000000071 -0.000000904 -0.000000635 21 6 -0.000000873 -0.000001424 -0.000000735 22 6 -0.000000856 -0.000000758 -0.000000276 23 6 0.000000056 0.000000373 0.000000351 24 6 0.000000742 0.000000935 0.000000501 25 6 0.000000711 0.000000298 -0.000000001 26 6 0.000000617 0.000000385 0.000000015 27 6 0.000001255 0.000001570 0.000000743 28 6 0.000001729 0.000001935 0.000000899 29 6 0.000001326 0.000001238 0.000000478 30 6 0.000000549 0.000000057 -0.000000107 31 6 0.000000293 -0.000000414 -0.000000218 32 1 -0.000003183 0.000003199 0.000002941 33 1 -0.000002346 0.000000918 0.000001172 34 1 0.000000641 0.000000522 0.000000135 35 1 0.000000428 -0.000002027 -0.000001455 36 1 -0.000000847 -0.000003542 -0.000002161 37 1 -0.000001525 -0.000002324 -0.000001174 38 1 -0.000001503 -0.000001138 -0.000000397 39 1 0.000001351 0.000001876 0.000000896 40 1 0.000001359 0.000000657 0.000000106 41 1 0.000001616 0.000002154 0.000001005 42 1 0.000001622 0.000001607 0.000000639 43 1 0.000000292 -0.000000554 -0.000000456 44 1 -0.000001913 -0.000001056 -0.000000234 45 1 -0.000001856 -0.000000737 -0.000000060 46 1 0.000002915 -0.000000334 -0.000000962 47 1 0.000002950 -0.000001916 -0.000002014 48 1 0.000002847 -0.000000817 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000037 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 47 DE= -1.23D-11 DEPred=-6.99D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00288 0.00331 0.00424 0.00842 Eigenvalues --- 0.00898 0.01055 0.01402 0.01531 0.01650 Eigenvalues --- 0.01806 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02192 Eigenvalues --- 0.02195 0.02203 0.02217 0.02223 0.02225 Eigenvalues --- 0.02233 0.02243 0.02255 0.02284 0.02435 Eigenvalues --- 0.02484 0.02532 0.03080 0.03302 0.04516 Eigenvalues --- 0.04788 0.04824 0.05166 0.05500 0.05546 Eigenvalues --- 0.05645 0.05992 0.06293 0.06652 0.06885 Eigenvalues --- 0.07672 0.08409 0.08468 0.09456 0.12523 Eigenvalues --- 0.15044 0.15660 0.15758 0.15900 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16037 0.16153 0.16808 0.18426 Eigenvalues --- 0.19295 0.19420 0.20795 0.22053 0.22175 Eigenvalues --- 0.22663 0.22971 0.23437 0.23618 0.23947 Eigenvalues --- 0.24308 0.24683 0.24893 0.24990 0.25028 Eigenvalues --- 0.25097 0.25379 0.25847 0.25997 0.26929 Eigenvalues --- 0.28265 0.29362 0.30213 0.30402 0.30983 Eigenvalues --- 0.31557 0.33308 0.34430 0.34471 0.34537 Eigenvalues --- 0.34670 0.34759 0.34976 0.35033 0.35307 Eigenvalues --- 0.35361 0.35393 0.35415 0.35429 0.35483 Eigenvalues --- 0.35766 0.35931 0.36072 0.36484 0.36984 Eigenvalues --- 0.40457 0.41012 0.41846 0.42048 0.42318 Eigenvalues --- 0.43178 0.43700 0.45377 0.45778 0.46370 Eigenvalues --- 0.46542 0.46932 0.47027 0.47303 0.47423 Eigenvalues --- 0.47802 0.47875 0.49154 0.50727 0.52231 Eigenvalues --- 0.52557 0.53738 0.54304 0.55810 0.59363 Eigenvalues --- 0.64230 0.67616 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.40911412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59219442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 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0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 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-0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000015 0.000004 NO Predicted change in Energy=-3.745472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793244 2.825099 3 9 0 2.451656 9.492841 0.044054 4 8 0 1.048677 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862106 5.947829 7 7 0 2.723950 12.460343 4.473071 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815129 4.275770 11.919166 10 6 0 3.051933 11.675299 5.531703 11 6 0 1.478445 12.094201 4.228378 12 6 0 -0.145745 10.401606 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367628 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517968 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088989 6.423670 10.051637 22 6 0 0.858277 5.861450 10.892574 23 6 0 2.036643 5.325523 10.352126 24 6 0 2.254673 5.360365 8.967738 25 6 0 1.298035 5.921819 8.135593 26 6 0 0.055860 9.646920 2.763069 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811699 0.731399 29 6 0 0.380220 10.610017 0.125273 30 6 0 -0.763068 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143190 32 1 0 4.018663 11.706852 6.015566 33 1 0 0.832336 12.479263 3.452382 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950303 4.120632 36 1 0 -2.739355 7.102428 8.975448 37 1 0 -0.985546 6.858359 10.482484 38 1 0 0.698617 5.841798 11.965728 39 1 0 3.168231 4.945603 8.554080 40 1 0 1.458420 5.944604 7.063057 41 1 0 1.968568 8.716723 2.471405 42 1 0 0.527748 10.969056 -0.887543 43 1 0 -1.546213 11.552204 0.428221 44 1 0 -0.971795 11.058754 4.865903 45 1 0 -0.284880 10.075115 6.172401 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267376 6.486091 3.597063 48 1 0 -1.343699 7.408183 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241199 4.793552 0.000000 5 N 5.409653 3.872009 5.494769 2.820816 0.000000 6 N 5.900389 5.172104 6.070847 3.049362 1.349024 7 N 7.599727 5.296349 5.338201 4.397068 2.190286 8 N 2.553981 5.228183 7.400545 2.733885 4.339808 9 N 9.345939 12.621064 13.042054 8.930290 10.058105 10 C 7.183444 5.820910 5.936138 3.981182 2.079912 11 C 6.562105 3.992315 5.022229 3.733588 1.345459 12 C 4.052538 3.007923 5.791909 2.422980 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985672 5.900361 2.440818 3.830926 15 C 3.744943 3.805655 5.650531 2.942638 5.023461 16 C 1.736254 4.197793 7.174051 2.924964 4.243905 17 C 1.715453 6.296613 9.523715 4.946850 5.864756 18 C 2.542175 6.307129 8.760775 4.033852 5.280172 19 C 8.185551 11.506145 12.151093 7.896967 9.060628 20 C 3.980607 7.581418 9.433487 4.692537 5.971655 21 C 4.701471 8.664046 10.771555 6.005379 6.943339 22 C 6.076016 9.885460 11.550595 6.884273 7.844908 23 C 6.760733 10.151466 11.126325 6.686704 7.898262 24 C 6.290507 9.250252 9.836071 5.538514 7.058355 25 C 4.973173 7.935825 8.919419 4.408839 6.047588 26 C 5.252984 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845135 3.620721 2.354894 4.943829 5.055466 30 C 6.921914 2.347262 3.613300 4.794862 4.640924 31 C 5.589404 1.356428 4.072390 3.682822 3.634046 32 H 7.972923 6.895245 6.558681 4.701453 3.121802 33 H 6.741823 3.376800 4.812235 4.220635 2.134196 34 H 4.089757 4.771522 5.745774 0.977842 3.212104 35 H 2.856714 2.263359 6.242247 3.360397 4.109796 36 H 2.452021 7.208235 10.603323 6.008390 6.783317 37 H 4.427793 8.671802 11.301135 6.508292 7.186929 38 H 6.778389 10.746542 12.590853 7.903407 8.684977 39 H 7.116042 9.694838 9.675298 5.733470 7.398464 40 H 4.910521 7.321651 7.927352 3.573631 5.574283 41 H 6.562864 4.515394 2.593793 2.245381 3.690083 42 H 8.884020 4.509231 2.597789 5.988426 6.018300 43 H 7.362234 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312023 6.117379 3.363946 2.073313 45 H 3.467063 3.840512 6.736788 2.723480 2.044203 46 H 4.223226 4.648316 5.540780 2.597673 5.136545 47 H 3.519781 4.382471 6.628249 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406953 6.369979 0.000000 9 N 9.054751 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684368 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594303 3.341577 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937353 4.232990 14 C 4.594967 5.837578 2.467948 10.021576 5.686647 15 C 5.701332 6.828672 3.158161 10.330167 6.702248 16 C 4.694705 6.388075 1.303779 8.880657 5.952207 17 C 5.970718 7.986577 2.304866 7.760596 7.291199 18 C 5.179641 7.298700 1.376074 6.856900 6.481150 19 C 8.123475 10.249035 6.472282 1.163106 8.961483 20 C 5.543217 7.773814 2.454793 5.390106 6.759343 21 C 6.428039 8.687603 3.724289 4.831489 7.607549 22 C 7.140841 9.393410 4.867670 3.508739 8.206821 23 C 7.074972 9.270455 5.075589 2.592414 8.036600 24 C 6.278045 8.416171 4.238680 3.510313 7.233281 25 C 5.461790 7.628866 2.857958 4.833288 6.554306 26 C 3.973132 4.237706 4.397290 11.261237 4.555887 27 C 4.306040 4.256421 5.162084 11.415145 4.607975 28 C 5.374687 4.788540 6.517169 12.725479 5.426405 29 C 6.075621 5.274478 7.189312 13.820897 6.123917 30 C 5.844873 5.255028 6.664906 13.702741 6.084077 31 C 4.863510 4.757737 5.332414 12.488343 5.351311 32 H 2.100195 2.150191 6.305839 9.492887 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952774 1.886204 8.089021 4.320758 35 H 5.083465 6.093354 3.317978 10.926396 6.121088 36 H 6.833182 8.878421 3.348575 7.721188 8.143068 37 H 6.789361 9.014190 4.065527 5.637403 8.000899 38 H 7.960791 10.200344 5.828473 3.488161 8.998028 39 H 6.553243 8.562905 4.881166 3.491555 7.378150 40 H 5.082656 7.124917 2.510172 5.649857 6.142084 41 H 4.087138 4.311839 4.908374 10.601511 4.392297 42 H 7.014016 5.981924 8.265829 14.819539 6.933758 43 H 6.649480 5.951454 7.426410 14.619586 6.870489 44 H 3.259905 3.972064 4.056103 10.893670 4.124779 45 H 2.518596 4.198820 2.740973 9.136071 3.755716 46 H 5.583565 6.837723 2.961514 9.584259 6.563031 47 H 6.612393 7.834055 3.474206 10.542286 7.678917 48 H 6.031916 6.810613 4.159313 11.274613 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952544 2.505983 1.501771 2.481234 17 C 7.157779 4.731243 4.782364 3.914766 4.693072 18 C 6.607502 4.329353 4.228261 3.662575 4.347081 19 C 10.255311 8.881934 8.854905 8.891195 9.230875 20 C 7.302613 5.296238 5.227622 4.916970 5.465819 21 C 8.277809 6.320314 6.464062 6.130411 6.765716 22 C 9.145671 7.396440 7.525162 7.324780 7.873889 23 C 9.144773 7.595418 7.558363 7.516199 7.905342 24 C 8.270950 6.769327 6.535595 6.570652 6.833233 25 C 7.307337 5.578845 5.286445 5.210644 5.525605 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545127 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700319 29 C 4.499375 5.047047 4.346427 5.135892 5.141429 30 C 4.216914 4.365985 3.844299 4.425987 4.669969 31 C 3.567984 3.092199 2.557178 3.118705 3.627762 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517554 4.804597 5.818220 34 H 4.332329 2.655349 1.921439 2.481889 3.060534 35 H 4.873928 2.747859 2.170432 1.093238 2.158749 36 H 8.077271 5.684905 5.841263 4.953399 5.698792 37 H 8.520512 6.465025 6.754735 6.299439 7.054213 38 H 9.978339 8.251569 8.485374 8.259168 8.860078 39 H 8.524642 7.238982 6.883349 7.046530 7.167090 40 H 6.771510 5.112182 4.579714 4.582263 4.737724 41 H 3.838559 3.799115 2.721612 3.875424 3.839130 42 H 5.323760 6.092046 5.430716 6.189907 6.113286 43 H 4.887075 5.048847 4.694346 5.099589 5.383617 44 H 2.735372 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181999 2.749839 4.184982 46 H 5.975598 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402932 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708566 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863992 8.199383 7.934065 12.647956 9.046597 31 C 4.512833 6.827463 6.574171 11.411023 7.713874 32 H 6.739370 7.894306 6.994663 8.745313 7.059636 33 H 5.679148 7.568721 7.151867 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747349 2.727751 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594611 2.152365 41 H 4.890858 7.114603 6.242680 9.660332 6.848279 42 H 7.645020 10.048100 9.606400 13.834811 10.572076 43 H 6.508520 8.761324 8.637667 13.546556 9.826082 44 H 3.365433 5.085538 4.956774 9.801680 6.065380 45 H 2.553874 3.867076 3.481357 8.045467 4.411941 46 H 2.756372 4.800559 4.171950 8.521964 5.053762 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727662 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954985 7.855395 6.654576 27 C 8.633072 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912664 10.638100 9.406799 8.363913 29 C 10.783245 11.777615 11.630053 10.452827 9.326672 30 C 10.267817 11.365254 11.381502 10.296971 9.078107 31 C 8.911571 10.035400 10.113937 9.080400 7.826860 32 H 7.815030 8.242692 7.965897 7.218371 6.735201 33 H 9.003845 9.957539 10.011634 9.117066 8.071518 34 H 5.037921 5.927034 5.773603 4.665936 3.477656 35 H 6.797531 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261262 5.278522 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579664 7.317741 6.351703 42 H 11.861980 12.843989 12.667138 11.470233 10.367494 43 H 11.001614 12.151911 12.251216 11.212000 9.959647 44 H 7.011076 8.165899 8.486418 7.727017 6.498546 45 H 5.331032 6.429760 6.739302 6.040870 4.858972 46 H 6.418156 7.396990 7.259362 6.092520 4.865238 47 H 6.812547 7.961431 8.093354 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525021 5.434326 6.219972 7.009769 7.080845 33 H 3.016660 3.475623 3.844164 3.842935 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100073 36 H 7.271954 8.292411 9.588925 10.018010 9.196486 37 H 8.273449 9.077549 10.450602 11.100093 10.459765 38 H 9.979029 10.546946 11.932390 12.768464 12.311797 39 H 8.082390 8.108494 9.392276 10.531067 10.517869 40 H 5.845016 6.075992 7.420128 8.429795 8.270158 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022315 45 H 3.452970 4.466232 5.684616 6.107065 5.411055 46 H 3.330418 3.686630 4.789002 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948030 4.905840 0.000000 35 H 2.820244 7.100361 4.729307 3.486571 0.000000 36 H 7.826258 8.696691 8.495387 5.183620 5.218129 37 H 9.080040 8.276674 9.182679 5.566872 6.814254 38 H 10.967368 8.990328 10.795874 6.949318 8.936980 39 H 9.379703 7.271985 9.393602 4.964565 8.061607 40 H 7.076886 6.391837 7.492044 2.708576 5.603826 41 H 3.371056 5.069994 4.050931 3.173845 4.530287 42 H 3.392062 7.770697 4.605263 6.933632 6.069754 43 H 2.137511 7.887343 3.957585 6.553600 4.570693 44 H 2.790849 5.162017 2.696438 3.638414 2.573030 45 H 4.093712 4.605175 3.798237 2.549040 3.051987 46 H 4.262054 7.297024 6.143951 2.625834 3.063587 47 H 4.436292 8.521725 6.748872 3.875793 2.519325 48 H 3.083324 7.767560 5.618452 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189815 8.738289 10.001007 7.256685 5.387779 42 H 11.086179 12.184638 13.839240 11.506450 9.451101 43 H 9.709747 11.110118 13.067596 11.484892 9.192064 44 H 5.972031 7.013522 8.967409 8.253065 6.073546 45 H 4.766381 5.423584 7.242298 6.626331 4.570939 46 H 5.816779 6.864187 8.428457 6.312134 3.970640 47 H 5.434121 7.013608 8.902067 7.516046 5.117410 48 H 6.732827 8.113100 9.909844 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946328 4.501830 0.000000 45 H 4.540994 7.162563 6.063692 1.773791 0.000000 46 H 3.524723 6.459278 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591942 4.423300 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756514830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212631084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000013 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1343 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000003290 -0.000002125 2 9 -0.000000521 -0.000001489 -0.000000955 3 9 0.000002371 0.000003129 0.000001497 4 8 0.000000691 0.000000911 0.000000227 5 7 -0.000002191 0.000000809 0.000000864 6 7 -0.000002266 0.000001427 0.000001789 7 7 -0.000003097 0.000002312 0.000002314 8 7 0.000000412 -0.000001028 -0.000000766 9 7 -0.000000102 0.000001716 0.000001098 10 6 -0.000002887 0.000002453 0.000002235 11 6 -0.000002310 0.000001468 0.000001554 12 6 -0.000001604 -0.000000542 0.000000127 13 6 0.000000200 -0.000000083 -0.000000064 14 6 0.000000849 -0.000001403 -0.000001029 15 6 0.000002527 -0.000001037 -0.000001298 16 6 0.000000405 -0.000001688 -0.000001288 17 6 -0.000000515 -0.000002858 -0.000001824 18 6 -0.000000054 -0.000001585 -0.000001059 19 6 0.000000040 0.000001057 0.000000844 20 6 -0.000000054 -0.000000931 -0.000000566 21 6 -0.000000861 -0.000001403 -0.000000705 22 6 -0.000000795 -0.000000764 -0.000000314 23 6 -0.000000163 0.000000489 0.000000293 24 6 0.000000723 0.000000937 0.000000445 25 6 0.000000772 0.000000226 -0.000000002 26 6 0.000000607 0.000000325 0.000000181 27 6 0.000001434 0.000001531 0.000000636 28 6 0.000001614 0.000002010 0.000000887 29 6 0.000001327 0.000001235 0.000000531 30 6 0.000000674 0.000000027 -0.000000159 31 6 0.000000226 -0.000000311 -0.000000408 32 1 -0.000003217 0.000003190 0.000002914 33 1 -0.000002350 0.000000869 0.000001223 34 1 0.000000516 0.000000497 0.000000248 35 1 0.000000415 -0.000002026 -0.000001448 36 1 -0.000000811 -0.000003574 -0.000002163 37 1 -0.000001523 -0.000002289 -0.000001166 38 1 -0.000001489 -0.000001117 -0.000000387 39 1 0.000001356 0.000001840 0.000000899 40 1 0.000001346 0.000000644 0.000000072 41 1 0.000001638 0.000002124 0.000001048 42 1 0.000001601 0.000001587 0.000000705 43 1 0.000000308 -0.000000579 -0.000000444 44 1 -0.000001928 -0.000001018 -0.000000233 45 1 -0.000001812 -0.000000696 0.000000040 46 1 0.000002922 -0.000000341 -0.000000957 47 1 0.000002945 -0.000001935 -0.000002029 48 1 0.000002849 -0.000000828 -0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000047 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 48 DE= 2.73D-12 DEPred=-3.75D-12 R=-7.28D-01 Trust test=-7.28D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00314 0.00345 0.00440 0.00840 Eigenvalues --- 0.00895 0.01048 0.01405 0.01528 0.01649 Eigenvalues --- 0.01806 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02195 0.02204 0.02217 0.02223 0.02225 Eigenvalues --- 0.02235 0.02243 0.02255 0.02284 0.02434 Eigenvalues --- 0.02485 0.02535 0.03079 0.03301 0.04519 Eigenvalues --- 0.04797 0.04828 0.05168 0.05500 0.05541 Eigenvalues --- 0.05645 0.05994 0.06267 0.06644 0.06875 Eigenvalues --- 0.07599 0.08410 0.08466 0.09460 0.12505 Eigenvalues --- 0.14967 0.15639 0.15734 0.15901 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16023 0.16035 0.16153 0.16797 0.18437 Eigenvalues --- 0.19277 0.19418 0.20839 0.22053 0.22159 Eigenvalues --- 0.22662 0.22971 0.23434 0.23618 0.23947 Eigenvalues --- 0.24303 0.24678 0.24890 0.24988 0.25028 Eigenvalues --- 0.25098 0.25389 0.25846 0.25977 0.26948 Eigenvalues --- 0.28293 0.29351 0.30218 0.30387 0.30935 Eigenvalues --- 0.31677 0.33308 0.34428 0.34471 0.34533 Eigenvalues --- 0.34681 0.34747 0.34972 0.35043 0.35307 Eigenvalues --- 0.35360 0.35392 0.35415 0.35431 0.35485 Eigenvalues --- 0.35769 0.35930 0.36072 0.36501 0.36990 Eigenvalues --- 0.40407 0.41012 0.41845 0.41988 0.42311 Eigenvalues --- 0.43156 0.43786 0.45377 0.45797 0.46331 Eigenvalues --- 0.46514 0.46930 0.47002 0.47300 0.47422 Eigenvalues --- 0.47808 0.47881 0.49098 0.50732 0.52220 Eigenvalues --- 0.52555 0.53779 0.54298 0.55783 0.59335 Eigenvalues --- 0.64157 0.67580 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.02394784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53026875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 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-0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 -0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 -0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 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-0.01108 D11 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56541 0.00000 0.00000 0.00001 0.00001 -1.56541 D15 2.57799 0.00000 0.00000 0.00001 0.00001 2.57800 D16 0.52830 0.00000 0.00000 0.00001 0.00001 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67417 0.00000 0.00000 0.00001 0.00001 -0.67415 D19 -2.72386 0.00000 0.00000 0.00001 0.00001 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 0.00000 0.00000 -0.00000 -0.00000 -3.13843 D30 0.93046 0.00000 0.00000 0.00001 0.00001 0.93047 D31 3.05380 -0.00000 0.00000 0.00001 0.00001 3.05380 D32 -1.11631 0.00000 0.00000 0.00001 0.00001 -1.11630 D33 3.05353 -0.00000 0.00000 0.00001 0.00001 3.05354 D34 -1.10632 -0.00000 0.00000 0.00001 0.00001 -1.10631 D35 1.00676 0.00000 0.00000 0.00001 0.00001 1.00677 D36 -1.13115 0.00000 0.00000 0.00001 0.00001 -1.13115 D37 0.99218 -0.00000 0.00000 0.00001 0.00001 0.99219 D38 3.10526 0.00000 0.00000 0.00001 0.00001 3.10527 D39 -1.03538 0.00000 0.00000 0.00000 0.00000 -1.03538 D40 1.08405 0.00000 0.00000 0.00000 0.00000 1.08406 D41 -3.13326 -0.00000 0.00000 0.00000 0.00000 -3.13326 D42 3.13196 0.00000 0.00000 0.00000 0.00000 3.13197 D43 -1.03179 0.00000 0.00000 0.00000 0.00000 -1.03179 D44 1.03408 0.00000 0.00000 0.00000 0.00000 1.03408 D45 1.03612 -0.00000 0.00000 0.00000 0.00000 1.03612 D46 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12763 D47 -1.06176 -0.00000 0.00000 0.00000 0.00000 -1.06176 D48 -0.03704 -0.00000 0.00000 -0.00000 -0.00000 -0.03704 D49 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.03826 0.00000 0.00000 -0.00000 -0.00000 2.03826 D51 -1.06289 0.00000 0.00000 -0.00000 -0.00000 -1.06289 D52 -2.14329 -0.00000 0.00000 -0.00000 -0.00000 -2.14330 D53 1.03874 -0.00000 0.00000 -0.00000 -0.00000 1.03873 D54 1.00439 -0.00000 0.00000 0.00000 0.00000 1.00439 D55 3.10156 -0.00000 0.00000 0.00000 0.00000 3.10156 D56 -1.08607 -0.00000 0.00000 0.00000 0.00000 -1.08607 D57 -1.11502 0.00000 0.00000 0.00000 0.00000 -1.11501 D58 0.98215 0.00000 0.00000 0.00000 0.00000 0.98216 D59 3.07771 0.00000 0.00000 0.00000 0.00000 3.07771 D60 3.09041 -0.00000 0.00000 0.00000 0.00000 3.09041 D61 -1.09561 -0.00000 0.00000 0.00000 0.00000 -1.09561 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33822 -0.00000 0.00000 -0.00001 -0.00001 2.33820 D64 -0.80415 -0.00000 0.00000 -0.00001 -0.00001 -0.80416 D65 -1.81085 -0.00000 0.00000 -0.00001 -0.00001 -1.81086 D66 1.32996 -0.00000 0.00000 -0.00001 -0.00001 1.32995 D67 0.27577 -0.00000 0.00000 -0.00001 -0.00001 0.27576 D68 -2.86660 -0.00000 0.00000 -0.00001 -0.00001 -2.86661 D69 -0.01415 0.00000 0.00000 -0.00000 -0.00000 -0.01415 D70 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D71 3.09987 -0.00000 0.00000 -0.00000 -0.00000 3.09987 D72 -0.02914 -0.00000 0.00000 -0.00000 -0.00000 -0.02914 D73 2.85501 -0.00000 0.00000 -0.00003 -0.00003 2.85498 D74 -0.28480 -0.00000 0.00000 -0.00003 -0.00003 -0.28482 D75 -0.29978 -0.00000 0.00000 -0.00003 -0.00003 -0.29980 D76 2.84360 -0.00000 0.00000 -0.00003 -0.00003 2.84357 D77 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D78 -0.03021 -0.00000 0.00000 -0.00000 -0.00000 -0.03021 D79 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D80 3.10961 -0.00000 0.00000 -0.00000 -0.00000 3.10961 D81 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D82 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D83 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D84 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.029196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979338 6.700014 2 9 0 -2.025398 10.793235 2.825094 3 9 0 2.451672 9.492856 0.044067 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097040 10.862112 5.947816 7 7 0 2.723924 12.460369 4.473068 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815123 4.275752 11.919162 10 6 0 3.051923 11.675317 5.531689 11 6 0 1.478419 12.094218 4.228383 12 6 0 -0.145749 10.401603 5.140513 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387627 8.317739 4.367627 15 6 0 -1.372939 7.095176 3.442899 16 6 0 -1.517967 7.870659 5.795369 17 6 0 -2.201397 7.295549 8.057926 18 6 0 -0.887282 7.037198 7.762376 19 6 0 3.017748 4.747218 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088971 6.423702 10.051640 22 6 0 0.858294 5.861478 10.892577 23 6 0 2.036640 5.325512 10.352124 24 6 0 2.254652 5.360319 8.967732 25 6 0 1.298016 5.921778 8.135588 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331179 2.025187 28 6 0 1.340236 9.811708 0.731407 29 6 0 0.380231 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018656 11.706874 6.015544 33 1 0 0.832301 12.479282 3.452395 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244385 8.950294 4.120628 36 1 0 -2.739349 7.102440 8.975453 37 1 0 -0.985512 6.858424 10.482489 38 1 0 0.698648 5.841854 11.965734 39 1 0 3.168194 4.945527 8.554072 40 1 0 1.458386 5.944537 7.063050 41 1 0 1.968577 8.716732 2.471414 42 1 0 0.527761 10.969064 -0.887537 43 1 0 -1.546208 11.552200 0.428219 44 1 0 -0.971804 11.058745 4.865907 45 1 0 -0.284879 10.075111 6.172404 46 1 0 -0.491638 6.482795 3.646401 47 1 0 -2.267367 6.486082 3.597059 48 1 0 -1.343686 7.408175 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409643 3.872006 5.494760 2.820821 0.000000 6 N 5.900387 5.172101 6.070822 3.049361 1.349025 7 N 7.599717 5.296339 5.338193 4.397082 2.190286 8 N 2.553981 5.228185 7.400546 2.733885 4.339815 9 N 9.345938 12.621068 13.042050 8.930291 10.058120 10 C 7.183440 5.820903 5.936113 3.981188 2.079912 11 C 6.562091 3.992307 5.022231 3.733602 1.345459 12 C 4.052526 3.007927 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985673 5.900364 2.440818 3.830927 15 C 3.744950 3.805657 5.650538 2.942636 5.023461 16 C 1.736254 4.197794 7.174053 2.924963 4.243905 17 C 1.715453 6.296611 9.523715 4.946848 5.864750 18 C 2.542175 6.307129 8.760774 4.033851 5.280173 19 C 8.185550 11.506150 12.151090 7.896968 9.060643 20 C 3.980606 7.581420 9.433485 4.692536 5.971661 21 C 4.701472 8.664037 10.771542 6.005366 6.943319 22 C 6.076017 9.885453 11.550582 6.884262 7.844895 23 C 6.760732 10.151469 11.126323 6.686704 7.898275 24 C 6.290505 9.250265 9.836081 5.538527 7.058393 25 C 4.973171 7.935838 8.919431 4.408855 6.047627 26 C 5.252981 2.376876 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644756 3.575618 28 C 7.601594 4.083432 1.345136 4.031296 4.577842 29 C 7.845135 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794861 4.640916 31 C 5.589402 1.356428 4.072390 3.682822 3.634041 32 H 7.972923 6.895238 6.558648 4.701457 3.121802 33 H 6.741803 3.376789 4.812255 4.220653 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212112 35 H 2.856713 2.263360 6.242250 3.360396 4.109796 36 H 2.452022 7.208233 10.603323 6.008387 6.783309 37 H 4.427794 8.671782 11.301112 6.508270 7.186886 38 H 6.778390 10.746529 12.590832 7.903390 8.684950 39 H 7.116039 9.694859 9.675319 5.733494 7.398522 40 H 4.910517 7.321673 7.927377 3.573666 5.574347 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884020 4.509231 2.597788 5.988425 6.018290 43 H 7.362232 2.559426 4.513481 5.764925 5.379228 44 H 4.116285 2.312029 6.117380 3.363946 2.073313 45 H 3.467053 3.840520 6.736783 2.723479 2.044203 46 H 4.223232 4.648318 5.540790 2.597672 5.136548 47 H 3.519794 4.382470 6.628256 3.930017 5.937656 48 H 4.645535 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369992 0.000000 9 N 9.054774 11.118588 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609530 11.213238 2.085665 12 C 2.427737 3.594304 3.341578 9.958145 3.464169 13 C 3.271242 4.338220 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158157 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970720 7.986573 2.304866 7.760595 7.291201 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123497 10.249066 6.472282 1.163106 8.961515 20 C 5.543230 7.773829 2.454793 5.390105 6.759361 21 C 6.428025 8.687588 3.724285 4.831489 7.607538 22 C 7.140833 9.393403 4.867667 3.508739 8.206817 23 C 7.074992 9.270482 5.075588 2.592414 8.036630 24 C 6.278094 8.416230 4.238682 3.510313 7.233342 25 C 5.461839 7.628921 2.857961 4.833287 6.554365 26 C 3.973121 4.237703 4.397291 11.261238 4.555877 27 C 4.306021 4.256418 5.162085 11.415143 4.607959 28 C 5.374665 4.788530 6.517170 12.725477 5.426382 29 C 6.075602 5.274463 7.189314 13.820897 6.123894 30 C 5.844859 5.255013 6.664907 13.702742 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351299 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096889 12.160645 3.145877 34 H 3.215207 4.952791 1.886205 8.089022 4.320770 35 H 5.083467 6.093351 3.317979 10.926396 6.121088 36 H 6.833183 8.878414 3.348575 7.721185 8.143068 37 H 6.789323 9.014147 4.065521 5.637404 8.000860 38 H 7.960768 10.200319 5.828469 3.488161 8.998006 39 H 6.553314 8.562991 4.881170 3.491554 7.378238 40 H 5.082733 7.125002 2.510177 5.649857 6.142171 41 H 4.087118 4.311842 4.908374 10.601509 4.392284 42 H 7.013995 5.981906 8.265831 14.819538 6.933733 43 H 6.649468 5.951436 7.426412 14.619588 6.870471 44 H 3.259907 3.972061 4.056100 10.893672 4.124779 45 H 2.518600 4.198820 2.740975 9.136072 3.755718 46 H 5.583563 6.837733 2.961508 9.584248 6.563034 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607504 4.329348 4.228259 3.662574 4.347080 19 C 10.255333 8.881937 8.854906 8.891194 9.230868 20 C 7.302621 5.296236 5.227621 4.916969 5.465817 21 C 8.277789 6.320292 6.464049 6.130407 6.765716 22 C 9.145660 7.396423 7.525152 7.324776 7.873888 23 C 9.144791 7.595420 7.558364 7.516198 7.905336 24 C 8.270996 6.769348 6.535607 6.570654 6.833223 25 C 7.307381 5.578867 5.286459 5.210646 5.525595 26 C 3.187488 2.502483 1.520228 2.534756 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365986 3.844300 4.425989 4.669974 31 C 3.567979 3.092200 2.557179 3.118707 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850101 3.517563 4.804599 5.818227 34 H 4.332344 2.655349 1.921439 2.481888 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684893 5.841259 4.953400 5.698797 37 H 8.520467 6.464985 6.754711 6.299431 7.054217 38 H 9.978312 8.251542 8.485357 8.259163 8.860079 39 H 8.524712 7.239017 6.883371 7.046534 7.167076 40 H 6.771582 5.112224 4.579743 4.582268 4.737707 41 H 3.838569 3.799112 2.721611 3.875426 3.839134 42 H 5.323754 6.092045 5.430716 6.189910 6.113292 43 H 4.887064 5.048849 4.694347 5.099591 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975609 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032715 2.500882 3.717197 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264503 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717798 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577021 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199382 7.934065 12.647957 9.046597 31 C 4.512833 6.827461 6.574171 11.411025 7.713874 32 H 6.739378 7.894313 6.994678 8.745354 7.059659 33 H 5.679145 7.568707 7.151865 11.172794 7.997380 34 H 2.424749 4.144301 3.120728 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890859 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508521 8.761323 8.637667 13.546558 9.826082 44 H 3.365425 5.085521 4.956764 9.801681 6.065375 45 H 2.553873 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534194 4.422469 9.434045 5.598216 48 H 3.435145 5.727667 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970781 9.003461 8.954985 7.855407 6.654589 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638098 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452839 9.326684 30 C 10.267806 11.365244 11.381503 10.296983 9.078119 31 C 8.911560 10.035391 10.113938 9.080412 7.826873 32 H 7.815023 8.242693 7.965933 7.218441 6.735266 33 H 9.003823 9.957525 10.011649 9.117108 8.071558 34 H 5.037909 5.927024 5.773604 4.665949 3.477671 35 H 6.797528 8.063913 8.384376 7.524870 6.151457 36 H 2.939960 4.261265 5.278519 5.289148 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579662 7.317752 6.351716 42 H 11.861967 12.843978 12.667137 11.470244 10.367505 43 H 11.001603 12.151902 12.251218 11.212012 9.959659 44 H 7.011052 8.165879 8.486417 7.727033 6.498563 45 H 5.331007 6.429741 6.739302 6.040889 4.858994 46 H 6.418156 7.396987 7.259353 6.092505 4.865223 47 H 6.812556 7.961436 8.093349 7.110565 5.799021 48 H 7.820031 8.912543 8.891826 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009741 7.080823 33 H 3.016671 3.475642 3.844181 3.842943 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271952 8.292410 9.588924 10.018010 9.196485 37 H 8.273426 9.077525 10.450579 11.100071 10.459744 38 H 9.979012 10.546927 11.932371 12.768446 12.311781 39 H 8.082412 8.108515 9.392297 10.531088 10.517889 40 H 5.845042 6.076019 7.420153 8.429819 8.270181 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950042 4.022319 45 H 3.452970 4.466229 5.684614 6.107064 5.411057 46 H 3.330422 3.686637 4.789010 5.494767 5.261229 47 H 4.010465 4.750100 5.682126 6.005824 5.437567 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948042 4.905855 0.000000 35 H 2.820245 7.100361 4.729301 3.486571 0.000000 36 H 7.826256 8.696696 8.495369 5.183617 5.218130 37 H 9.080018 8.276640 9.182631 5.566852 6.814247 38 H 10.967353 8.990310 10.795843 6.949303 8.936975 39 H 9.379724 7.272085 9.393666 4.964586 8.061613 40 H 7.076910 6.391931 7.492109 2.708611 5.603832 41 H 3.371056 5.069974 4.050954 3.173843 4.530288 42 H 3.392062 7.770665 4.605270 6.933631 6.069757 43 H 2.137511 7.887321 3.957579 6.553600 4.570695 44 H 2.790853 5.162018 2.696430 3.638413 2.573028 45 H 4.093715 4.605179 3.798233 2.549039 3.051993 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436294 8.521727 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738265 10.000987 7.256707 5.387808 42 H 11.086179 12.184615 13.839221 11.506470 9.451125 43 H 9.709746 11.110097 13.067581 11.484912 9.192086 44 H 5.972013 7.013478 8.967379 8.253095 6.073581 45 H 4.766370 5.423541 7.242268 6.626363 4.570980 46 H 5.816783 6.864190 8.428456 6.312115 3.970617 47 H 5.434132 7.013625 8.902078 7.516024 5.117382 48 H 6.732832 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501835 0.000000 45 H 4.540989 7.162562 6.063696 1.773792 0.000000 46 H 3.524730 6.459286 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562176 5.192650 4.591947 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755296693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211412888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3118 1494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000334 -0.000003265 -0.000002099 2 9 -0.000000431 -0.000001554 -0.000000865 3 9 0.000002400 0.000003109 0.000001480 4 8 0.000000720 0.000000812 0.000000527 5 7 -0.000002147 0.000000778 0.000001146 6 7 -0.000002451 0.000001516 0.000001481 7 7 -0.000002888 0.000002433 0.000002270 8 7 0.000000436 -0.000000987 -0.000000766 9 7 -0.000000054 0.000001680 0.000001139 10 6 -0.000002904 0.000002366 0.000002440 11 6 -0.000002566 0.000001174 0.000001446 12 6 -0.000001412 -0.000000258 0.000000119 13 6 0.000000102 -0.000000096 -0.000000145 14 6 0.000000868 -0.000001213 -0.000001146 15 6 0.000002484 -0.000001121 -0.000001380 16 6 0.000000444 -0.000001811 -0.000001212 17 6 -0.000000357 -0.000002889 -0.000001806 18 6 -0.000000032 -0.000001640 -0.000001061 19 6 0.000000087 0.000001044 0.000000899 20 6 -0.000000087 -0.000000902 -0.000000658 21 6 -0.000000874 -0.000001418 -0.000000788 22 6 -0.000001061 -0.000000676 -0.000000223 23 6 -0.000000049 0.000000435 0.000000249 24 6 0.000000761 0.000000965 0.000000302 25 6 0.000000648 0.000000333 -0.000000003 26 6 0.000000606 0.000000359 0.000000040 27 6 0.000001275 0.000001551 0.000000754 28 6 0.000001703 0.000001958 0.000000887 29 6 0.000001336 0.000001233 0.000000473 30 6 0.000000549 0.000000061 -0.000000085 31 6 0.000000296 -0.000000412 -0.000000277 32 1 -0.000003176 0.000003198 0.000002943 33 1 -0.000002350 0.000000925 0.000001173 34 1 0.000000627 0.000000501 0.000000148 35 1 0.000000419 -0.000002017 -0.000001458 36 1 -0.000000860 -0.000003539 -0.000002179 37 1 -0.000001511 -0.000002357 -0.000001161 38 1 -0.000001492 -0.000001162 -0.000000354 39 1 0.000001402 0.000001867 0.000000905 40 1 0.000001383 0.000000664 0.000000128 41 1 0.000001613 0.000002151 0.000001008 42 1 0.000001618 0.000001606 0.000000641 43 1 0.000000292 -0.000000555 -0.000000452 44 1 -0.000001934 -0.000001049 -0.000000205 45 1 -0.000001828 -0.000000734 -0.000000072 46 1 0.000002931 -0.000000331 -0.000000950 47 1 0.000002954 -0.000001916 -0.000002010 48 1 0.000002845 -0.000000817 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000048 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= 3.18D-12 DEPred=-1.03D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00257 0.00272 0.00331 0.00414 0.00844 Eigenvalues --- 0.00902 0.01066 0.01402 0.01536 0.01650 Eigenvalues --- 0.01806 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02233 0.02243 0.02257 0.02284 0.02437 Eigenvalues --- 0.02484 0.02533 0.03081 0.03305 0.04520 Eigenvalues --- 0.04779 0.04826 0.05166 0.05503 0.05547 Eigenvalues --- 0.05645 0.05998 0.06286 0.06654 0.06879 Eigenvalues --- 0.07731 0.08408 0.08475 0.09458 0.12533 Eigenvalues --- 0.15062 0.15668 0.15758 0.15903 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16024 0.16042 0.16156 0.16832 0.18425 Eigenvalues --- 0.19312 0.19438 0.20742 0.22053 0.22166 Eigenvalues --- 0.22648 0.22971 0.23441 0.23617 0.23952 Eigenvalues --- 0.24324 0.24683 0.24898 0.24991 0.25027 Eigenvalues --- 0.25097 0.25385 0.25849 0.25989 0.27001 Eigenvalues --- 0.28301 0.29370 0.30221 0.30414 0.30998 Eigenvalues --- 0.31614 0.33312 0.34432 0.34472 0.34540 Eigenvalues --- 0.34675 0.34766 0.34979 0.35042 0.35307 Eigenvalues --- 0.35361 0.35391 0.35411 0.35431 0.35485 Eigenvalues --- 0.35771 0.35932 0.36079 0.36491 0.36988 Eigenvalues --- 0.40485 0.41173 0.41872 0.42091 0.42316 Eigenvalues --- 0.43189 0.43730 0.45376 0.45790 0.46349 Eigenvalues --- 0.46490 0.46928 0.47041 0.47306 0.47426 Eigenvalues --- 0.47813 0.47880 0.49148 0.50749 0.52246 Eigenvalues --- 0.52557 0.53767 0.54310 0.55812 0.59381 Eigenvalues --- 0.64247 0.67597 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.52549439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.57150683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91804 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91438 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 -0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 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0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000263 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.379670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995942 7.979324 6.700010 2 9 0 -2.025393 10.793254 2.825105 3 9 0 2.451642 9.492824 0.044045 4 8 0 1.048676 8.394976 4.494276 5 7 0 1.086039 11.149272 5.102096 6 7 0 2.097044 10.862105 5.947833 7 7 0 2.723967 12.460328 4.473065 8 7 0 -0.528070 7.361697 6.474260 9 7 0 3.815132 4.275779 11.919170 10 6 0 3.051942 11.675291 5.531705 11 6 0 1.478461 12.094191 4.228372 12 6 0 -0.145739 10.401610 5.140511 13 6 0 -0.086174 9.166729 4.198456 14 6 0 -1.387631 8.317752 4.367631 15 6 0 -1.372954 7.095191 3.442900 16 6 0 -1.517969 7.870667 5.795372 17 6 0 -2.201405 7.295532 8.057920 18 6 0 -0.887285 7.037197 7.762376 19 6 0 3.017756 4.747241 11.215799 20 6 0 0.113348 6.455744 8.663744 21 6 0 -0.089006 6.423640 10.051636 22 6 0 0.858261 5.861422 10.892573 23 6 0 2.036645 5.325529 10.352129 24 6 0 2.254690 5.360401 8.967743 25 6 0 1.298050 5.921853 8.135598 26 6 0 0.055859 9.646921 2.763069 27 6 0 1.196444 9.331167 2.025176 28 6 0 1.340216 9.811690 0.731393 29 6 0 0.380212 10.610010 0.125269 30 6 0 -0.763071 10.931695 0.851018 31 6 0 -0.904337 10.449561 2.143191 32 1 0 4.018671 11.706842 6.015571 33 1 0 0.832357 12.479251 3.452371 34 1 0 0.863560 7.954283 5.347328 35 1 0 -2.244387 8.950312 4.120637 36 1 0 -2.739362 7.102414 8.975443 37 1 0 -0.985577 6.858302 10.482480 38 1 0 0.698588 5.841746 11.965725 39 1 0 3.168261 4.945666 8.554089 40 1 0 1.458448 5.944660 7.063065 41 1 0 1.968560 8.716714 2.471399 42 1 0 0.527738 10.969047 -0.887548 43 1 0 -1.546214 11.552209 0.428223 44 1 0 -0.971788 11.058761 4.865906 45 1 0 -0.284874 10.075119 6.172402 46 1 0 -0.491653 6.482806 3.646395 47 1 0 -2.267383 6.486099 3.597067 48 1 0 -1.343709 7.408191 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886212 0.000000 3 F 8.733197 5.428559 0.000000 4 O 4.625685 4.241199 4.793553 0.000000 5 N 5.409665 3.872008 5.494777 2.820813 0.000000 6 N 5.900399 5.172104 6.070864 3.049365 1.349024 7 N 7.599740 5.296350 5.338208 4.397060 2.190286 8 N 2.553981 5.228183 7.400544 2.733885 4.339805 9 N 9.345940 12.621063 13.042058 8.930292 10.058099 10 C 7.183455 5.820911 5.936155 3.981181 2.079912 11 C 6.562119 3.992315 5.022229 3.733579 1.345459 12 C 4.052551 3.007921 5.791913 2.422979 1.441441 13 C 4.016772 2.879626 4.879138 1.403922 2.474091 14 C 2.853277 2.985673 5.900357 2.440818 3.830926 15 C 3.744936 3.805656 5.650522 2.942640 5.023461 16 C 1.736254 4.197795 7.174049 2.924964 4.243906 17 C 1.715453 6.296618 9.523715 4.946853 5.864768 18 C 2.542175 6.307131 8.760775 4.033855 5.280176 19 C 8.185552 11.506145 12.151096 7.896969 9.060623 20 C 3.980607 7.581419 9.433488 4.692539 5.971656 21 C 4.701470 8.664056 10.771567 6.005391 6.943362 22 C 6.076016 9.885468 11.550607 6.884283 7.844926 23 C 6.760734 10.151466 11.126328 6.686705 7.898258 24 C 6.290509 9.250244 9.836062 5.538503 7.058328 25 C 4.973175 7.935816 8.919409 4.408826 6.047561 26 C 5.252987 2.376875 3.627205 2.355872 2.964688 27 C 6.423212 3.627370 2.350859 2.644758 3.575630 28 C 7.601594 4.083432 1.345136 4.031299 4.577857 29 C 7.845135 3.620721 2.354894 4.943829 5.055472 30 C 6.921916 2.347262 3.613300 4.794862 4.640928 31 C 5.589408 1.356428 4.072389 3.682822 3.634048 32 H 7.972932 6.895246 6.558703 4.701453 3.121802 33 H 6.741838 3.376800 4.812226 4.220623 2.134196 34 H 4.089760 4.771521 5.745774 0.977842 3.212100 35 H 2.856715 2.263360 6.242244 3.360397 4.109796 36 H 2.452019 7.208240 10.603323 6.008394 6.783331 37 H 4.427791 8.671820 11.301155 6.508313 7.186971 38 H 6.778388 10.746555 12.590871 7.903422 8.685007 39 H 7.116044 9.694823 9.675280 5.733451 7.398421 40 H 4.910525 7.321633 7.927329 3.573603 5.574233 41 H 6.562863 4.515394 2.593793 2.245381 3.690088 42 H 8.884020 4.509232 2.597788 5.988427 6.018307 43 H 7.362237 2.559426 4.513481 5.764925 5.379238 44 H 4.116318 2.312022 6.117383 3.363946 2.073314 45 H 3.467077 3.840511 6.736791 2.723479 2.044202 46 H 4.223221 4.648315 5.540769 2.597674 5.136544 47 H 3.519769 4.382473 6.628240 3.930018 5.937654 48 H 4.645521 3.479584 4.927668 3.331690 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406950 6.369973 0.000000 9 N 9.054744 11.118541 7.617962 0.000000 10 C 1.321463 1.358149 5.684364 9.804843 0.000000 11 C 2.203912 1.321067 5.609517 11.213206 2.085665 12 C 2.427736 3.594303 3.341577 9.958139 3.464169 13 C 3.271248 4.338213 2.938145 9.937354 4.232991 14 C 4.594968 5.837576 2.467949 10.021578 5.686647 15 C 5.701335 6.828668 3.158164 10.330173 6.702249 16 C 4.694706 6.388075 1.303779 8.880658 5.952208 17 C 5.970727 7.986588 2.304866 7.760597 7.291208 18 C 5.179644 7.298703 1.376074 6.856901 6.481152 19 C 8.123468 10.249023 6.472283 1.163106 8.961472 20 C 5.543216 7.773812 2.454793 5.390106 6.759340 21 C 6.428062 8.687627 3.724291 4.831489 7.607573 22 C 7.140859 9.393429 4.867672 3.508739 8.206840 23 C 7.074966 9.270446 5.075590 2.592414 8.036591 24 C 6.278014 8.416134 4.238679 3.510314 7.233243 25 C 5.461758 7.628830 2.857956 4.833288 6.554270 26 C 3.973139 4.237705 4.397290 11.261238 4.555892 27 C 4.306053 4.256423 5.162083 11.415147 4.607986 28 C 5.374701 4.788545 6.517168 12.725482 5.426418 29 C 6.075633 5.274485 7.189311 13.820899 6.123929 30 C 5.844880 5.255033 6.664905 13.702743 6.084085 31 C 4.863515 4.757739 5.332414 12.488344 5.351316 32 H 2.100195 2.150191 6.305833 9.492872 1.081520 33 H 3.231397 2.149503 6.096879 12.160616 3.145877 34 H 3.215201 4.952766 1.886205 8.089022 4.320754 35 H 5.083465 6.093353 3.317978 10.926397 6.121089 36 H 6.833193 8.878436 3.348576 7.721190 8.143080 37 H 6.789404 9.014237 4.065532 5.637402 8.000945 38 H 7.960823 10.200379 5.828476 3.488161 8.998063 39 H 6.553192 8.562844 4.881163 3.491556 7.378089 40 H 5.082599 7.124855 2.510167 5.649857 6.142021 41 H 4.087152 4.311839 4.908373 10.601515 4.392308 42 H 7.014028 5.981932 8.265828 14.819542 6.933772 43 H 6.649486 5.951460 7.426410 14.619587 6.870496 44 H 3.259903 3.972067 4.056103 10.893667 4.124779 45 H 2.518593 4.198820 2.740971 9.136068 3.755714 46 H 5.583568 6.837716 2.961519 9.584267 6.563030 47 H 6.612394 7.834051 3.474208 10.542292 7.678917 48 H 6.031921 6.810610 4.159317 11.274621 6.882060 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319490 1.554332 0.000000 14 C 4.742928 2.545998 1.563065 0.000000 15 C 5.808403 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952547 2.505984 1.501772 2.481234 17 C 7.157792 4.731254 4.782368 3.914766 4.693067 18 C 6.607506 4.329358 4.228263 3.662576 4.347081 19 C 10.255303 8.881932 8.854906 8.891197 9.230881 20 C 7.302612 5.296240 5.227623 4.916971 5.465821 21 C 8.277832 6.320333 6.464074 6.130415 6.765714 22 C 9.145690 7.396455 7.525172 7.324784 7.873890 23 C 9.144767 7.595417 7.558364 7.516201 7.905347 24 C 8.270919 6.769310 6.535585 6.570651 6.833242 25 C 7.307307 5.578826 5.286434 5.210642 5.525614 26 C 3.187482 2.502485 1.520228 2.534753 3.002500 27 C 3.545124 3.557051 2.528892 3.632017 3.689355 28 C 4.178252 4.690032 3.804089 4.784896 4.700312 29 C 4.499377 5.047049 4.346427 5.135889 5.141422 30 C 4.216916 4.365987 3.844299 4.425985 4.669965 31 C 3.567984 3.092199 2.557179 3.118705 3.627761 32 H 3.129982 4.451030 5.157890 6.590124 7.546893 33 H 1.080694 2.850102 3.517548 4.804594 5.818212 34 H 4.332321 2.655347 1.921438 2.481890 3.060536 35 H 4.873928 2.747859 2.170432 1.093238 2.158749 36 H 8.077286 5.684917 5.841268 4.953398 5.698786 37 H 8.520557 6.465059 6.754755 6.299446 7.054209 38 H 9.978372 8.251593 8.485389 8.259173 8.860077 39 H 8.524592 7.238953 6.883332 7.046527 7.167102 40 H 6.771456 5.112146 4.579691 4.582258 4.737737 41 H 3.838555 3.799118 2.721612 3.875420 3.839123 42 H 5.323764 6.092048 5.430716 6.189904 6.113279 43 H 4.887078 5.048848 4.694346 5.099588 5.383614 44 H 2.735376 1.090693 2.193077 2.816796 4.230339 45 H 3.311382 1.091216 2.181998 2.749839 4.184982 46 H 5.975591 4.208214 2.769951 2.165637 1.092299 47 H 6.773521 4.713260 3.507865 2.173174 1.093052 48 H 5.768964 4.234173 2.814751 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727200 6.611023 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717160 3.032709 2.500882 3.717197 1.402933 22 C 5.972017 4.410610 3.771938 2.451386 2.424003 23 C 6.314827 5.206282 4.264504 1.429308 2.797695 24 C 5.531576 4.942599 3.759862 2.451936 2.424363 25 C 4.147831 3.760215 2.481729 3.718163 1.402675 26 C 3.850568 6.217694 5.717801 10.209228 6.708568 27 C 4.869854 7.216868 6.520712 10.430585 7.315172 28 C 6.130308 8.517754 7.879994 11.763739 8.699987 29 C 6.577018 8.976495 8.526250 12.819070 9.499195 30 C 5.863992 8.199386 7.934067 12.647957 9.046598 31 C 4.512833 6.827467 6.574173 11.411024 7.713875 32 H 6.739370 7.894314 6.994664 8.745299 7.059632 33 H 5.679149 7.568734 7.151871 11.172769 7.997376 34 H 2.424751 4.144306 3.120732 7.025997 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611387 2.941648 37 H 4.824656 2.747344 2.727752 4.584867 2.162750 38 H 6.863155 5.078818 4.648896 2.671866 3.409190 39 H 6.174698 5.882292 4.631281 2.673336 3.409524 40 H 3.765050 4.026054 2.680511 4.594611 2.152365 41 H 4.890857 7.114604 6.242681 9.660334 6.848280 42 H 7.645018 10.048101 9.606400 13.834814 10.572077 43 H 6.508520 8.761327 8.637668 13.546557 9.826083 44 H 3.365437 5.085549 4.956779 9.801677 6.065382 45 H 2.553876 3.867089 3.481363 8.045464 4.411943 46 H 2.756372 4.800555 4.171951 8.521973 5.053766 47 H 2.703923 4.534175 4.422463 9.434055 5.598216 48 H 3.435145 5.727658 5.398548 10.192767 6.505015 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970805 9.003482 8.954986 7.855386 6.654565 27 C 8.633084 9.528075 9.278427 8.067596 6.997928 28 C 10.019405 10.912676 10.638102 9.406791 8.363903 29 C 10.783256 11.777625 11.630055 10.452818 9.326662 30 C 10.267828 11.365264 11.381503 10.296962 9.078097 31 C 8.911582 10.035410 10.113938 9.080391 7.826851 32 H 7.815053 8.242711 7.965885 7.218328 6.735161 33 H 9.003867 9.957557 10.011629 9.117038 8.071490 34 H 5.037933 5.927043 5.773605 4.665927 3.477644 35 H 6.797535 8.063918 8.384376 7.524865 6.151450 36 H 2.939951 4.261260 5.278524 5.289160 4.289494 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182405 8.961118 8.579666 7.317732 6.351692 42 H 11.861991 12.844000 12.667140 11.470224 10.367484 43 H 11.001624 12.151921 12.251217 11.211992 9.959637 44 H 7.011094 8.165913 8.486416 7.727000 6.498529 45 H 5.331052 6.429776 6.739300 6.040851 4.858951 46 H 6.418157 7.396992 7.259370 6.092532 4.865250 47 H 6.812539 7.961425 8.093358 7.110591 5.799048 48 H 7.820032 8.912548 8.891839 7.767251 6.490876 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525027 5.434339 6.219989 7.009784 7.080855 33 H 3.016650 3.475611 3.844155 3.842928 3.421601 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760323 4.046643 5.007826 5.060246 4.100072 36 H 7.271958 8.292413 9.588926 10.018012 9.196489 37 H 8.273469 9.077569 10.450623 11.100113 10.459785 38 H 9.979045 10.546963 11.932408 12.768481 12.311813 39 H 8.082373 8.108476 9.392258 10.531050 10.517852 40 H 5.844994 6.075969 7.420106 8.429774 8.270139 41 H 2.146807 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969327 4.898443 4.950042 4.022317 45 H 3.452970 4.466234 5.684619 6.107067 5.411056 46 H 3.330413 3.686621 4.788992 5.494751 5.261218 47 H 4.010461 4.750089 5.682113 6.005813 5.437561 48 H 2.665607 3.207444 3.968760 4.287145 3.890897 31 32 33 34 35 31 C 0.000000 32 H 6.388433 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948027 4.905830 0.000000 35 H 2.820244 7.100361 4.729307 3.486571 0.000000 36 H 7.826262 8.696701 8.495404 5.183623 5.218129 37 H 9.080059 8.276721 9.182722 5.566891 6.814261 38 H 10.967383 8.990364 10.795905 6.949332 8.936984 39 H 9.379687 7.271917 9.393555 4.964548 8.061603 40 H 7.076867 6.391770 7.491994 2.708548 5.603821 41 H 3.371055 5.070008 4.050919 3.173845 4.530284 42 H 3.392062 7.770714 4.605258 6.933632 6.069752 43 H 2.137511 7.887351 3.957585 6.553600 4.570693 44 H 2.790851 5.162016 2.696444 3.638413 2.573032 45 H 4.093712 4.605172 3.798239 2.549038 3.051986 46 H 4.262050 7.297025 6.143939 2.625837 3.063587 47 H 4.436291 8.521725 6.748866 3.875795 2.519325 48 H 3.083322 7.767564 5.618442 3.725693 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325191 0.000000 38 H 4.727638 2.463699 0.000000 39 H 6.303103 4.962987 4.305985 0.000000 40 H 4.755963 4.301209 4.962263 2.478831 0.000000 41 H 8.189816 8.738309 10.001025 7.256666 5.387754 42 H 11.086180 12.184658 13.839257 11.506432 9.451081 43 H 9.709750 11.110137 13.067611 11.484876 9.192047 44 H 5.972043 7.013555 8.967432 8.253037 6.073515 45 H 4.766396 5.423621 7.242322 6.626300 4.570901 46 H 5.816774 6.864184 8.428457 6.312150 3.970659 47 H 5.434109 7.013593 8.902057 7.516065 5.117433 48 H 6.732821 8.113098 9.909845 8.021495 5.637005 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456960 5.946332 4.501831 0.000000 45 H 4.540997 7.162565 6.063692 1.773791 0.000000 46 H 3.524713 6.459269 6.096521 4.759947 4.396383 47 H 4.917925 6.929740 6.018897 4.919122 4.841876 48 H 3.562168 5.192636 4.591938 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754163685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210280058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000036 -0.000013 0.000019 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000152 -0.000003316 -0.000002165 2 9 -0.000000394 -0.000001524 -0.000001040 3 9 0.000002473 0.000003116 0.000001415 4 8 0.000000714 0.000000905 0.000000070 5 7 -0.000002292 0.000001066 0.000000739 6 7 -0.000002124 0.000001513 0.000001890 7 7 -0.000003150 0.000002549 0.000002551 8 7 0.000000255 -0.000000934 -0.000000809 9 7 -0.000000176 0.000001778 0.000001026 10 6 -0.000002757 0.000002207 0.000002100 11 6 -0.000002293 0.000001221 0.000001543 12 6 -0.000001751 -0.000000856 0.000000056 13 6 0.000000291 0.000000126 -0.000000114 14 6 0.000000796 -0.000001557 -0.000000895 15 6 0.000002577 -0.000000927 -0.000001177 16 6 0.000000490 -0.000001675 -0.000001372 17 6 -0.000000647 -0.000002769 -0.000001874 18 6 0.000000022 -0.000001663 -0.000001033 19 6 0.000000091 0.000001000 0.000000885 20 6 0.000000008 -0.000000961 -0.000000435 21 6 -0.000000868 -0.000001377 -0.000000834 22 6 -0.000000547 -0.000000856 -0.000000378 23 6 -0.000000349 0.000000591 0.000000287 24 6 0.000000706 0.000000922 0.000000517 25 6 0.000000781 0.000000191 0.000000059 26 6 0.000000570 0.000000316 0.000000211 27 6 0.000001539 0.000001539 0.000000557 28 6 0.000001427 0.000002004 0.000001147 29 6 0.000001412 0.000001252 0.000000427 30 6 0.000000737 0.000000008 -0.000000192 31 6 0.000000022 -0.000000267 -0.000000200 32 1 -0.000003221 0.000003228 0.000002892 33 1 -0.000002368 0.000000871 0.000001211 34 1 0.000000480 0.000000454 0.000000382 35 1 0.000000392 -0.000001993 -0.000001451 36 1 -0.000000757 -0.000003597 -0.000002130 37 1 -0.000001535 -0.000002256 -0.000001152 38 1 -0.000001480 -0.000001103 -0.000000394 39 1 0.000001331 0.000001821 0.000000917 40 1 0.000001333 0.000000628 0.000000045 41 1 0.000001622 0.000002139 0.000001032 42 1 0.000001577 0.000001592 0.000000723 43 1 0.000000289 -0.000000574 -0.000000460 44 1 -0.000001931 -0.000000976 -0.000000328 45 1 -0.000001810 -0.000000671 0.000000094 46 1 0.000002895 -0.000000354 -0.000000979 47 1 0.000002924 -0.000001983 -0.000002058 48 1 0.000002849 -0.000000848 -0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000091 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 50 DE= -1.50D-11 DEPred=-2.38D-11 R= 6.31D-01 Trust test= 6.31D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00313 0.00349 0.00448 0.00839 Eigenvalues --- 0.00893 0.01049 0.01401 0.01533 0.01648 Eigenvalues --- 0.01806 0.01904 0.02045 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02195 0.02203 0.02217 0.02223 0.02225 Eigenvalues --- 0.02239 0.02244 0.02259 0.02283 0.02433 Eigenvalues --- 0.02485 0.02539 0.03081 0.03303 0.04519 Eigenvalues --- 0.04806 0.04832 0.05170 0.05500 0.05541 Eigenvalues --- 0.05645 0.06001 0.06293 0.06643 0.06871 Eigenvalues --- 0.07600 0.08412 0.08464 0.09458 0.12501 Eigenvalues --- 0.14898 0.15647 0.15715 0.15897 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16039 0.16151 0.16801 0.18418 Eigenvalues --- 0.19282 0.19424 0.20878 0.22053 0.22136 Eigenvalues --- 0.22663 0.22969 0.23433 0.23617 0.23950 Eigenvalues --- 0.24297 0.24678 0.24890 0.24987 0.25028 Eigenvalues --- 0.25097 0.25388 0.25847 0.25981 0.26966 Eigenvalues --- 0.28301 0.29360 0.30216 0.30386 0.30953 Eigenvalues --- 0.31636 0.33312 0.34426 0.34470 0.34532 Eigenvalues --- 0.34680 0.34746 0.34975 0.35045 0.35306 Eigenvalues --- 0.35360 0.35391 0.35415 0.35430 0.35487 Eigenvalues --- 0.35772 0.35931 0.36077 0.36504 0.37000 Eigenvalues --- 0.40434 0.41127 0.41870 0.41994 0.42311 Eigenvalues --- 0.43139 0.43773 0.45377 0.45766 0.46323 Eigenvalues --- 0.46506 0.46931 0.47017 0.47294 0.47414 Eigenvalues --- 0.47821 0.47881 0.49078 0.50746 0.52191 Eigenvalues --- 0.52559 0.53776 0.54301 0.55761 0.59335 Eigenvalues --- 0.64131 0.67545 1.26862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.38894676D-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= 2.47201845D-03 Quartic linear search produced a step of -0.31378. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 -0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 -0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 -0.00000 0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 -0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 -0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 -0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 -0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 -0.00000 0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 -0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 0.00000 2.04221 R18 2.93726 -0.00000 -0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 -0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 -0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 -0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 -0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 -0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.930287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793247 2.825098 3 9 0 2.451654 9.492836 0.044053 4 8 0 1.048675 8.394974 4.494275 5 7 0 1.086033 11.149271 5.102098 6 7 0 2.097038 10.862103 5.947835 7 7 0 2.723957 12.460333 4.473073 8 7 0 -0.528071 7.361692 6.474257 9 7 0 3.815134 4.275776 11.919166 10 6 0 3.051935 11.675292 5.531709 11 6 0 1.478452 12.094194 4.228378 12 6 0 -0.145745 10.401606 5.140510 13 6 0 -0.086176 9.166726 4.198455 14 6 0 -1.387632 8.317746 4.367629 15 6 0 -1.372954 7.095186 3.442898 16 6 0 -1.517970 7.870664 5.795370 17 6 0 -2.201401 7.295542 8.057923 18 6 0 -0.887284 7.037199 7.762376 19 6 0 3.017757 4.747238 11.215796 20 6 0 0.113350 6.455745 8.663743 21 6 0 -0.088995 6.423658 10.051636 22 6 0 0.858273 5.861440 10.892573 23 6 0 2.036646 5.325527 10.352126 24 6 0 2.254681 5.360381 8.967739 25 6 0 1.298042 5.921835 8.135594 26 6 0 0.055859 9.646919 2.763068 27 6 0 1.196448 9.331170 2.025179 28 6 0 1.340223 9.811697 0.731397 29 6 0 0.380220 10.610015 0.125272 30 6 0 -0.763067 10.931695 0.851017 31 6 0 -0.904337 10.449558 2.143189 32 1 0 4.018663 11.706844 6.015575 33 1 0 0.832347 12.479255 3.452379 34 1 0 0.863559 7.954280 5.347327 35 1 0 -2.244388 8.950307 4.120635 36 1 0 -2.739355 7.102429 8.975449 37 1 0 -0.985557 6.858336 10.482482 38 1 0 0.698608 5.841778 11.965726 39 1 0 3.168244 4.945630 8.554082 40 1 0 1.458432 5.944629 7.063059 41 1 0 1.968564 8.716719 2.471403 42 1 0 0.527749 10.969055 -0.887544 43 1 0 -1.546211 11.552207 0.428220 44 1 0 -0.971793 11.058756 4.865902 45 1 0 -0.284882 10.075114 6.172401 46 1 0 -0.491652 6.482803 3.646391 47 1 0 -2.267382 6.486092 3.597065 48 1 0 -1.343710 7.408187 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872011 5.494772 2.820815 0.000000 6 N 5.900387 5.172107 6.070855 3.049365 1.349025 7 N 7.599728 5.296353 5.338202 4.397063 2.190286 8 N 2.553981 5.228185 7.400544 2.733884 4.339805 9 N 9.345940 12.621065 13.042051 8.930290 10.058098 10 C 7.183443 5.820914 5.936145 3.981182 2.079912 11 C 6.562107 3.992319 5.022226 3.733583 1.345459 12 C 4.052539 3.007924 5.791910 2.422980 1.441441 13 C 4.016768 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744941 3.805655 5.650531 2.942640 5.023462 16 C 1.736254 4.197796 7.174051 2.924963 4.243904 17 C 1.715453 6.296616 9.523714 4.946850 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280169 19 C 8.185552 11.506147 12.151091 7.896967 9.060622 20 C 3.980607 7.581420 9.433485 4.692537 5.971650 21 C 4.701470 8.664053 10.771558 6.005384 6.943344 22 C 6.076016 9.885465 11.550597 6.884276 7.844911 23 C 6.760734 10.151467 11.126323 6.686703 7.898256 24 C 6.290508 9.250250 9.836064 5.538508 7.058339 25 C 4.973174 7.935822 8.919412 4.408832 6.047572 26 C 5.252985 2.376875 3.627205 2.355871 2.964689 27 C 6.423211 3.627370 2.350859 2.644756 3.575627 28 C 7.601594 4.083432 1.345136 4.031297 4.577854 29 C 7.845137 3.620721 2.354894 4.943828 5.055469 30 C 6.921916 2.347262 3.613300 4.794862 4.640927 31 C 5.589407 1.356428 4.072390 3.682822 3.634049 32 H 7.972920 6.895249 6.558691 4.701454 3.121802 33 H 6.741826 3.376803 4.812228 4.220628 2.134195 34 H 4.089757 4.771522 5.745773 0.977842 3.212101 35 H 2.856713 2.263361 6.242249 3.360396 4.109795 36 H 2.452020 7.208237 10.603323 6.008390 6.783315 37 H 4.427792 8.671812 11.301142 6.508301 7.186942 38 H 6.778389 10.746549 12.590857 7.903413 8.684985 39 H 7.116043 9.694832 9.675287 5.733461 7.398442 40 H 4.910523 7.321644 7.927340 3.573618 5.574258 41 H 6.562863 4.515395 2.593793 2.245379 3.690085 42 H 8.884022 4.509231 2.597788 5.988425 6.018303 43 H 7.362237 2.559426 4.513481 5.764925 5.379238 44 H 4.116308 2.312024 6.117379 3.363946 2.073313 45 H 3.467062 3.840513 6.736788 2.723481 2.044203 46 H 4.223227 4.648314 5.540776 2.597674 5.136545 47 H 3.519778 4.382473 6.628250 3.930018 5.937655 48 H 4.645525 3.479581 4.927680 3.331691 5.217521 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406949 6.369974 0.000000 9 N 9.054742 11.118540 7.617961 0.000000 10 C 1.321463 1.358149 5.684363 9.804841 0.000000 11 C 2.203912 1.321067 5.609517 11.213205 2.085665 12 C 2.427737 3.594304 3.341576 9.958139 3.464169 13 C 3.271247 4.338215 2.938145 9.937353 4.232991 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701335 6.828671 3.158163 10.330172 6.702250 16 C 4.694703 6.388073 1.303779 8.880658 5.952205 17 C 5.970713 7.986574 2.304866 7.760597 7.291194 18 C 5.179636 7.298695 1.376074 6.856901 6.481144 19 C 8.123466 10.249022 6.472283 1.163106 8.961469 20 C 5.543209 7.773806 2.454793 5.390106 6.759334 21 C 6.428041 8.687606 3.724290 4.831489 7.607551 22 C 7.140841 9.393410 4.867671 3.508739 8.206820 23 C 7.074963 9.270443 5.075589 2.592414 8.036588 24 C 6.278026 8.416148 4.238680 3.510314 7.233257 25 C 5.461770 7.628843 2.857957 4.833288 6.554283 26 C 3.973137 4.237707 4.397290 11.261237 4.555890 27 C 4.306047 4.256421 5.162083 11.415143 4.607981 28 C 5.374695 4.788541 6.517168 12.725477 5.426411 29 C 6.075628 5.274481 7.189312 13.820896 6.123923 30 C 5.844878 5.255032 6.664906 13.702741 6.084082 31 C 4.863515 4.757740 5.332415 12.488343 5.351315 32 H 2.100195 2.150191 6.305833 9.492870 1.081520 33 H 3.231397 2.149503 6.096880 12.160616 3.145877 34 H 3.215201 4.952768 1.886204 8.089021 4.320754 35 H 5.083464 6.093353 3.317978 10.926396 6.121088 36 H 6.833176 8.878418 3.348575 7.721189 8.143062 37 H 6.789372 9.014204 4.065530 5.637403 8.000910 38 H 7.960797 10.200351 5.828474 3.488161 8.998034 39 H 6.553217 8.562872 4.881165 3.491555 7.378117 40 H 5.082627 7.124885 2.510169 5.649857 6.142051 41 H 4.087145 4.311838 4.908373 10.601510 4.392302 42 H 7.014023 5.981927 8.265830 14.819538 6.933765 43 H 6.649485 5.951459 7.426411 14.619586 6.870494 44 H 3.259904 3.972065 4.056104 10.893668 4.124779 45 H 2.518595 4.198820 2.740971 9.136069 3.755715 46 H 5.583568 6.837720 2.961519 9.584267 6.563031 47 H 6.612394 7.834054 3.474206 10.542289 7.678917 48 H 6.031922 6.810616 4.159316 11.274620 6.882063 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319492 1.554331 0.000000 14 C 4.742930 2.545997 1.563066 0.000000 15 C 5.808406 3.914121 2.553026 1.532970 0.000000 16 C 5.410380 2.952543 2.505983 1.501771 2.481234 17 C 7.157778 4.731242 4.782364 3.914766 4.693072 18 C 6.607499 4.329352 4.228261 3.662575 4.347083 19 C 10.255302 8.881932 8.854905 8.891196 9.230880 20 C 7.302607 5.296236 5.227622 4.916970 5.465822 21 C 8.277813 6.320320 6.464067 6.130413 6.765717 22 C 9.145673 7.396444 7.525166 7.324782 7.873892 23 C 9.144764 7.595416 7.558363 7.516200 7.905346 24 C 8.270931 6.769318 6.535590 6.570652 6.833239 25 C 7.307318 5.578835 5.286440 5.210643 5.525611 26 C 3.187484 2.502484 1.520228 2.534755 3.002502 27 C 3.545124 3.557049 2.528891 3.632020 3.689361 28 C 4.178250 4.690029 3.804088 4.784899 4.700319 29 C 4.499376 5.047048 4.346427 5.135892 5.141429 30 C 4.216916 4.365986 3.844300 4.425988 4.669969 31 C 3.567986 3.092199 2.557179 3.118706 3.627762 32 H 3.129982 4.451031 5.157890 6.590124 7.546893 33 H 1.080694 2.850101 3.517551 4.804596 5.818217 34 H 4.332323 2.655347 1.921438 2.481889 3.060536 35 H 4.873928 2.747857 2.170432 1.093238 2.158749 36 H 8.077270 5.684904 5.841263 4.953399 5.698792 37 H 8.520526 6.465038 6.754743 6.299443 7.054214 38 H 9.978347 8.251578 8.485380 8.259171 8.860079 39 H 8.524616 7.238968 6.883341 7.046529 7.167097 40 H 6.771482 5.112164 4.579703 4.582261 4.737732 41 H 3.838555 3.799115 2.721611 3.875423 3.839130 42 H 5.323761 6.092046 5.430716 6.189908 6.113285 43 H 4.887078 5.048848 4.694347 5.099590 5.383617 44 H 2.735374 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749837 4.184981 46 H 5.975594 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713259 3.507866 2.173174 1.093052 48 H 5.768969 4.234173 2.814752 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032710 2.500882 3.717198 1.402933 22 C 5.972017 4.410611 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760214 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708566 27 C 4.869855 7.216866 6.520710 10.430581 7.315169 28 C 6.130310 8.517753 7.879992 11.763735 8.699985 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199385 7.934067 12.647955 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739367 7.894300 6.994656 8.745297 7.059625 33 H 5.679147 7.568722 7.151865 11.172768 7.997371 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271104 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824654 2.747347 2.727752 4.584867 2.162750 38 H 6.863154 5.078819 4.648896 2.671866 3.409190 39 H 6.174699 5.882291 4.631281 2.673336 3.409523 40 H 3.765051 4.026052 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834810 10.572076 43 H 6.508522 8.761326 8.637669 13.546556 9.826083 44 H 3.365435 5.085540 4.956775 9.801679 6.065380 45 H 2.553872 3.867074 3.481356 8.045466 4.411940 46 H 2.756374 4.800562 4.171955 8.521972 5.053769 47 H 2.703923 4.534183 4.422466 9.434053 5.598217 48 H 3.435145 5.727662 5.398550 10.192766 6.505016 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003475 8.954984 7.855391 6.654570 27 C 8.633076 9.528067 9.278424 8.067599 6.997933 28 C 10.019397 10.912667 10.638099 9.406793 8.363907 29 C 10.783249 11.777618 11.630052 10.452822 9.326666 30 C 10.267822 11.365258 11.381502 10.296966 9.078102 31 C 8.911576 10.035405 10.113937 9.080396 7.826856 32 H 7.815030 8.242689 7.965882 7.218344 6.735175 33 H 9.003850 9.957542 10.011627 9.117050 8.071502 34 H 5.037925 5.927037 5.773603 4.665932 3.477650 35 H 6.797533 8.063917 8.384376 7.524866 6.151451 36 H 2.939952 4.261261 5.278523 5.289158 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579662 7.317735 6.351695 42 H 11.861984 12.843992 12.667137 11.470227 10.367488 43 H 11.001619 12.151916 12.251217 11.211996 9.959642 44 H 7.011084 8.165904 8.486417 7.727009 6.498538 45 H 5.331038 6.429765 6.739301 6.040861 4.858962 46 H 6.418161 7.396995 7.259370 6.092529 4.865247 47 H 6.812544 7.961429 8.093356 7.110585 5.799042 48 H 7.820034 8.912549 8.891839 7.767249 6.490875 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525025 5.434333 6.219980 7.009777 7.080852 33 H 3.016655 3.475615 3.844157 3.842931 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060250 4.100075 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273457 9.077556 10.450610 11.100102 10.459775 38 H 9.979035 10.546951 11.932396 12.768470 12.311804 39 H 8.082382 8.108484 9.392266 10.531058 10.517861 40 H 5.845006 6.075980 7.420117 8.429785 8.270149 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022315 45 H 3.452970 4.466233 5.684617 6.107065 5.411055 46 H 3.330415 3.686626 4.788997 5.494755 5.261219 47 H 4.010464 4.750096 5.682122 6.005821 5.437566 48 H 2.665611 3.207453 3.968770 4.287153 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388432 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948027 4.905833 0.000000 35 H 2.820246 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696683 8.495388 5.183619 5.218128 37 H 9.080049 8.276685 9.182694 5.566880 6.814257 38 H 10.967375 8.990332 10.795882 6.949323 8.936981 39 H 9.379696 7.271949 9.393577 4.964558 8.061605 40 H 7.076877 6.391802 7.492018 2.708563 5.603823 41 H 3.371056 5.070000 4.050923 3.173844 4.530287 42 H 3.392062 7.770706 4.605259 6.933632 6.069756 43 H 2.137511 7.887349 3.957587 6.553600 4.570696 44 H 2.790849 5.162017 2.696440 3.638414 2.573029 45 H 4.093712 4.605175 3.798238 2.549039 3.051983 46 H 4.262051 7.297025 6.143945 2.625837 3.063587 47 H 4.436295 8.521725 6.748870 3.875794 2.519326 48 H 3.083324 7.767567 5.618449 3.725695 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325197 0.000000 38 H 4.727641 2.463699 0.000000 39 H 6.303099 4.962987 4.305984 0.000000 40 H 4.755959 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738296 10.001012 7.256674 5.387766 42 H 11.086180 12.184646 13.839246 11.506440 9.451091 43 H 9.709749 11.110128 13.067603 11.484885 9.192056 44 H 5.972032 7.013536 8.967419 8.253053 6.073532 45 H 4.766380 5.423598 7.242307 6.626318 4.570922 46 H 5.816783 6.864190 8.428461 6.312144 3.970652 47 H 5.434118 7.013602 8.902063 7.516054 5.117420 48 H 6.732826 8.113101 9.909847 8.021493 5.637002 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946328 4.501830 0.000000 45 H 4.540995 7.162564 6.063692 1.773791 0.000000 46 H 3.524719 6.459273 6.096522 4.759946 4.396383 47 H 4.917932 6.929749 6.018902 4.919121 4.841874 48 H 3.562178 5.192645 4.591941 4.423299 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738108 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756851430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212967771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000013 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3569 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000239 -0.000003229 -0.000002085 2 9 -0.000000425 -0.000001533 -0.000000942 3 9 0.000002402 0.000003116 0.000001467 4 8 0.000000657 0.000000873 0.000000346 5 7 -0.000002085 0.000000631 0.000001081 6 7 -0.000002447 0.000001472 0.000001463 7 7 -0.000002811 0.000002392 0.000002376 8 7 0.000000486 -0.000000992 -0.000000730 9 7 -0.000000074 0.000001700 0.000001123 10 6 -0.000002909 0.000002451 0.000002317 11 6 -0.000002579 0.000001316 0.000001580 12 6 -0.000001508 -0.000000318 0.000000180 13 6 0.000000266 -0.000000049 -0.000000086 14 6 0.000000795 -0.000001367 -0.000001103 15 6 0.000002540 -0.000001005 -0.000001320 16 6 0.000000398 -0.000001735 -0.000001224 17 6 -0.000000575 -0.000002931 -0.000001833 18 6 -0.000000017 -0.000001545 -0.000001144 19 6 -0.000000072 0.000001129 0.000000741 20 6 -0.000000061 -0.000000966 -0.000000533 21 6 -0.000000857 -0.000001302 -0.000000712 22 6 -0.000000840 -0.000000788 -0.000000298 23 6 -0.000000055 0.000000432 0.000000333 24 6 0.000000762 0.000000956 0.000000461 25 6 0.000000719 0.000000153 -0.000000053 26 6 0.000000582 0.000000328 0.000000065 27 6 0.000001356 0.000001569 0.000000720 28 6 0.000001696 0.000001945 0.000000945 29 6 0.000001314 0.000001266 0.000000465 30 6 0.000000596 0.000000051 -0.000000090 31 6 0.000000226 -0.000000394 -0.000000292 32 1 -0.000003200 0.000003196 0.000002919 33 1 -0.000002383 0.000000905 0.000001132 34 1 0.000000555 0.000000478 0.000000209 35 1 0.000000384 -0.000002058 -0.000001475 36 1 -0.000000818 -0.000003589 -0.000002174 37 1 -0.000001504 -0.000002313 -0.000001171 38 1 -0.000001502 -0.000001128 -0.000000378 39 1 0.000001358 0.000001855 0.000000897 40 1 0.000001360 0.000000673 0.000000101 41 1 0.000001613 0.000002144 0.000001020 42 1 0.000001611 0.000001601 0.000000653 43 1 0.000000292 -0.000000564 -0.000000457 44 1 -0.000001949 -0.000001070 -0.000000234 45 1 -0.000001801 -0.000000655 -0.000000023 46 1 0.000002932 -0.000000348 -0.000000935 47 1 0.000002952 -0.000001924 -0.000002039 48 1 0.000002861 -0.000000830 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 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= 2.73D-12 DEPred=-1.93D-11 R=-1.41D-01 Trust test=-1.41D-01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00299 0.00329 0.00427 0.00841 Eigenvalues --- 0.00899 0.01053 0.01410 0.01528 0.01649 Eigenvalues --- 0.01806 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02236 0.02243 0.02258 0.02285 0.02434 Eigenvalues --- 0.02485 0.02540 0.03081 0.03302 0.04521 Eigenvalues --- 0.04793 0.04827 0.05169 0.05500 0.05541 Eigenvalues --- 0.05645 0.05999 0.06277 0.06645 0.06880 Eigenvalues --- 0.07657 0.08407 0.08464 0.09460 0.12525 Eigenvalues --- 0.15010 0.15682 0.15745 0.15901 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16040 0.16153 0.16856 0.18436 Eigenvalues --- 0.19285 0.19422 0.20815 0.22053 0.22177 Eigenvalues --- 0.22656 0.22971 0.23438 0.23616 0.23960 Eigenvalues --- 0.24325 0.24680 0.24885 0.24994 0.25029 Eigenvalues --- 0.25097 0.25387 0.25848 0.25980 0.27047 Eigenvalues --- 0.28346 0.29359 0.30222 0.30392 0.30925 Eigenvalues --- 0.31691 0.33315 0.34424 0.34470 0.34536 Eigenvalues --- 0.34675 0.34747 0.34973 0.35047 0.35305 Eigenvalues --- 0.35361 0.35391 0.35413 0.35431 0.35487 Eigenvalues --- 0.35772 0.35932 0.36083 0.36497 0.36997 Eigenvalues --- 0.40437 0.41119 0.41901 0.42047 0.42314 Eigenvalues --- 0.43167 0.43733 0.45377 0.45809 0.46331 Eigenvalues --- 0.46487 0.46922 0.47013 0.47301 0.47425 Eigenvalues --- 0.47821 0.47890 0.49085 0.50780 0.52308 Eigenvalues --- 0.52552 0.53773 0.54320 0.55795 0.59338 Eigenvalues --- 0.64179 0.67587 1.26901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.44921442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58961138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 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2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000022 0.000004 NO Predicted change in Energy=-8.835863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979333 6.700013 2 9 0 -2.025397 10.793239 2.825095 3 9 0 2.451666 9.492850 0.044062 4 8 0 1.048677 8.394974 4.494278 5 7 0 1.086026 11.149276 5.102095 6 7 0 2.097041 10.862108 5.947820 7 7 0 2.723934 12.460357 4.473068 8 7 0 -0.528070 7.361687 6.474256 9 7 0 3.815127 4.275761 11.919164 10 6 0 3.051928 11.675308 5.531693 11 6 0 1.478430 12.094211 4.228381 12 6 0 -0.145747 10.401604 5.140512 13 6 0 -0.086174 9.166724 4.198456 14 6 0 -1.387629 8.317742 4.367628 15 6 0 -1.372944 7.095180 3.442899 16 6 0 -1.517968 7.870661 5.795370 17 6 0 -2.201399 7.295543 8.057924 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017751 4.747226 11.215794 20 6 0 0.113349 6.455741 8.663743 21 6 0 -0.088979 6.423689 10.051639 22 6 0 0.858287 5.861467 10.892576 23 6 0 2.036641 5.325517 10.352125 24 6 0 2.254661 5.360339 8.967735 25 6 0 1.298024 5.921795 8.135590 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196455 9.331177 2.025185 28 6 0 1.340232 9.811705 0.731404 29 6 0 0.380227 10.610020 0.125276 30 6 0 -0.763063 10.931694 0.851018 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706863 6.015550 33 1 0 0.832315 12.479275 3.452391 34 1 0 0.863560 7.954278 5.347328 35 1 0 -2.244386 8.950298 4.120631 36 1 0 -2.739353 7.102431 8.975450 37 1 0 -0.985526 6.858397 10.482487 38 1 0 0.698635 5.841831 11.965732 39 1 0 3.168210 4.945559 8.554076 40 1 0 1.458400 5.944565 7.063053 41 1 0 1.968573 8.716728 2.471411 42 1 0 0.527757 10.969061 -0.887539 43 1 0 -1.546209 11.552203 0.428220 44 1 0 -0.971800 11.058749 4.865907 45 1 0 -0.284878 10.075112 6.172403 46 1 0 -0.491642 6.482798 3.646399 47 1 0 -2.267372 6.486086 3.597061 48 1 0 -1.343693 7.408179 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409649 3.872008 5.494763 2.820819 0.000000 6 N 5.900391 5.172103 6.070830 3.049361 1.349025 7 N 7.599723 5.296343 5.338194 4.397076 2.190286 8 N 2.553981 5.228185 7.400546 2.733885 4.339812 9 N 9.345939 12.621067 13.042051 8.930291 10.058113 10 C 7.183444 5.820906 5.936121 3.981186 2.079912 11 C 6.562099 3.992310 5.022230 3.733597 1.345459 12 C 4.052533 3.007926 5.791907 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900363 2.440818 3.830926 15 C 3.744946 3.805656 5.650535 2.942636 5.023461 16 C 1.736254 4.197795 7.174053 2.924963 4.243905 17 C 1.715453 6.296614 9.523715 4.946849 5.864754 18 C 2.542175 6.307130 8.760774 4.033852 5.280173 19 C 8.185551 11.506148 12.151090 7.896968 9.060636 20 C 3.980607 7.581420 9.433486 4.692537 5.971659 21 C 4.701471 8.664042 10.771547 6.005372 6.943328 22 C 6.076017 9.885457 11.550587 6.884267 7.844900 23 C 6.760732 10.151469 11.126323 6.686704 7.898269 24 C 6.290506 9.250261 9.836076 5.538522 7.058376 25 C 4.973172 7.935833 8.919425 4.408848 6.047611 26 C 5.252983 2.376875 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575620 28 C 7.601594 4.083432 1.345136 4.031297 4.577845 29 C 7.845136 3.620721 2.354894 4.943828 5.055460 30 C 6.921914 2.347262 3.613300 4.794861 4.640919 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972926 6.895241 6.558658 4.701455 3.121802 33 H 6.741813 3.376793 4.812248 4.220646 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008389 6.783315 37 H 4.427794 8.671791 11.301121 6.508279 7.186904 38 H 6.778390 10.746535 12.590840 7.903397 8.684961 39 H 7.116040 9.694851 9.675309 5.733484 7.398497 40 H 4.910519 7.321665 7.927366 3.573651 5.574320 41 H 6.562864 4.515395 2.593793 2.245379 3.690079 42 H 8.884021 4.509231 2.597789 5.988425 6.018294 43 H 7.362235 2.559426 4.513481 5.764925 5.379230 44 H 4.116294 2.312028 6.117380 3.363946 2.073313 45 H 3.467060 3.840519 6.736785 2.723479 2.044203 46 H 4.223229 4.648317 5.540786 2.597672 5.136546 47 H 3.519787 4.382471 6.628253 3.930017 5.937655 48 H 4.645531 3.479584 4.927681 3.331684 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369987 0.000000 9 N 9.054764 11.118573 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804875 0.000000 11 C 2.203912 1.321067 5.609526 11.213227 2.085665 12 C 2.427737 3.594304 3.341577 9.958142 3.464169 13 C 3.271242 4.338218 2.938145 9.937354 4.232989 14 C 4.594968 5.837580 2.467948 10.021575 5.686648 15 C 5.701331 6.828674 3.158159 10.330163 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952211 17 C 5.970721 7.986577 2.304866 7.760596 7.291202 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123488 10.249053 6.472282 1.163106 8.961501 20 C 5.543225 7.773824 2.454793 5.390105 6.759354 21 C 6.428031 8.687595 3.724286 4.831489 7.607544 22 C 7.140836 9.393406 4.867668 3.508739 8.206819 23 C 7.074983 9.270471 5.075588 2.592414 8.036617 24 C 6.278073 8.416205 4.238681 3.510313 7.233316 25 C 5.461819 7.628898 2.857960 4.833288 6.554340 26 C 3.973125 4.237704 4.397291 11.261237 4.555880 27 C 4.306027 4.256418 5.162084 11.415143 4.607964 28 C 5.374672 4.788532 6.517169 12.725477 5.426389 29 C 6.075608 5.274467 7.189313 13.820896 6.123901 30 C 5.844863 5.255018 6.664907 13.702742 6.084064 31 C 4.863504 4.757730 5.332415 12.488344 5.351303 32 H 2.100195 2.150191 6.305848 9.492911 1.081520 33 H 3.231397 2.149503 6.096886 12.160636 3.145877 34 H 3.215205 4.952784 1.886204 8.089021 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833185 8.878419 3.348575 7.721186 8.143071 37 H 6.789340 9.014166 4.065523 5.637403 8.000877 38 H 7.960778 10.200330 5.828470 3.488161 8.998016 39 H 6.553283 8.562955 4.881168 3.491555 7.378200 40 H 5.082700 7.124967 2.510175 5.649857 6.142135 41 H 4.087124 4.311840 4.908374 10.601509 4.392287 42 H 7.014002 5.981911 8.265830 14.819538 6.933741 43 H 6.649472 5.951442 7.426412 14.619587 6.870477 44 H 3.259906 3.972063 4.056101 10.893670 4.124779 45 H 2.518599 4.198820 2.740973 9.136070 3.755717 46 H 5.583563 6.837728 2.961511 9.584253 6.563032 47 H 6.612393 7.834057 3.474205 10.542283 7.678918 48 H 6.031911 6.810613 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319497 1.554331 0.000000 14 C 4.742932 2.545997 1.563066 0.000000 15 C 5.808410 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607504 4.329350 4.228260 3.662574 4.347081 19 C 10.255323 8.881935 8.854906 8.891194 9.230872 20 C 7.302618 5.296237 5.227622 4.916969 5.465818 21 C 8.277798 6.320301 6.464055 6.130409 6.765716 22 C 9.145664 7.396429 7.525156 7.324778 7.873889 23 C 9.144783 7.595418 7.558363 7.516198 7.905339 24 C 8.270976 6.769339 6.535602 6.570654 6.833228 25 C 7.307363 5.578858 5.286454 5.210646 5.525600 26 C 3.187486 2.502483 1.520228 2.534755 3.002503 27 C 3.545129 3.557047 2.528891 3.632021 3.689363 28 C 4.178251 4.690027 3.804088 4.784901 4.700323 29 C 4.499371 5.047047 4.346427 5.135894 5.141433 30 C 4.216908 4.365986 3.844300 4.425989 4.669972 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517560 4.804598 5.818224 34 H 4.332338 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077266 5.684900 5.841262 4.953399 5.698794 37 H 8.520486 6.465001 6.754721 6.299434 7.054216 38 H 9.978323 8.251553 8.485364 8.259165 8.860079 39 H 8.524683 7.239002 6.883362 7.046533 7.167083 40 H 6.771552 5.112206 4.579731 4.582266 4.737715 41 H 3.838565 3.799113 2.721611 3.875425 3.839132 42 H 5.323756 6.092045 5.430716 6.189909 6.113290 43 H 4.887068 5.048849 4.694347 5.099590 5.383620 44 H 2.735369 1.090693 2.193076 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975604 4.208213 2.769952 2.165636 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768970 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032714 2.500882 3.717198 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942595 3.759861 2.451935 2.424362 25 C 4.147833 3.760210 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209227 6.708566 27 C 4.869856 7.216866 6.520710 10.430581 7.315169 28 C 6.130311 8.517753 7.879992 11.763735 8.699985 29 C 6.577021 8.976494 8.526250 12.819067 9.499194 30 C 5.863994 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827463 6.574172 11.411025 7.713874 32 H 6.739375 7.894313 6.994673 8.745336 7.059650 33 H 5.679146 7.568714 7.151866 11.172786 7.997379 34 H 2.424749 4.144302 3.120728 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611383 2.941645 37 H 4.824649 2.747354 2.727751 4.584868 2.162750 38 H 6.863151 5.078823 4.648896 2.671866 3.409189 39 H 6.174701 5.882287 4.631281 2.673335 3.409523 40 H 3.765054 4.026046 2.680509 4.594612 2.152364 41 H 4.890859 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048101 9.606400 13.834810 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365428 5.085529 4.956768 9.801679 6.065377 45 H 2.553874 3.867072 3.481355 8.045466 4.411939 46 H 2.756371 4.800560 4.171948 8.521960 5.053760 47 H 2.703926 4.534189 4.422468 9.434048 5.598216 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970786 9.003466 8.954985 7.855402 6.654584 27 C 8.633064 9.528057 9.278424 8.067611 6.997946 28 C 10.019385 10.912656 10.638098 9.406805 8.363920 29 C 10.783237 11.777608 11.630052 10.452834 9.326679 30 C 10.267810 11.365248 11.381502 10.296978 9.078114 31 C 8.911565 10.035395 10.113938 9.080407 7.826868 32 H 7.815027 8.242694 7.965918 7.218411 6.735239 33 H 9.003832 9.957531 10.011642 9.117090 8.071541 34 H 5.037914 5.927028 5.773603 4.665943 3.477665 35 H 6.797529 8.063914 8.384376 7.524869 6.151455 36 H 2.939958 4.261264 5.278520 5.289151 4.289484 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182384 8.961098 8.579662 7.317747 6.351710 42 H 11.861973 12.843982 12.667137 11.470239 10.367500 43 H 11.001608 12.151906 12.251217 11.212007 9.959654 44 H 7.011061 8.165887 8.486416 7.727025 6.498556 45 H 5.331017 6.429748 6.739301 6.040880 4.858984 46 H 6.418156 7.396989 7.259358 6.092512 4.865230 47 H 6.812553 7.961434 8.093352 7.110571 5.799027 48 H 7.820032 8.912545 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434312 6.219952 7.009750 7.080830 33 H 3.016667 3.475634 3.844174 3.842940 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273436 9.077535 10.450589 11.100080 10.459753 38 H 9.979019 10.546934 11.932379 12.768453 12.311788 39 H 8.082403 8.108506 9.392288 10.531079 10.517881 40 H 5.845031 6.076008 7.420142 8.429809 8.270171 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950042 4.022318 45 H 3.452970 4.466230 5.684614 6.107065 5.411057 46 H 3.330420 3.686634 4.789006 5.494764 5.261226 47 H 4.010464 4.750098 5.682124 6.005822 5.437566 48 H 2.665610 3.207452 3.968771 4.287156 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948037 4.905849 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826259 8.696697 8.495378 5.183618 5.218130 37 H 9.080027 8.276656 9.182651 5.566860 6.814250 38 H 10.967359 8.990318 10.795856 6.949309 8.936977 39 H 9.379715 7.272043 9.393639 4.964577 8.061611 40 H 7.076900 6.391891 7.492082 2.708597 5.603830 41 H 3.371056 5.069979 4.050946 3.173843 4.530288 42 H 3.392062 7.770675 4.605267 6.933631 6.069757 43 H 2.137511 7.887328 3.957581 6.553600 4.570695 44 H 2.790853 5.162018 2.696433 3.638413 2.573029 45 H 4.093715 4.605177 3.798235 2.549039 3.051991 46 H 4.262056 7.297024 6.143959 2.625831 3.063587 47 H 4.436294 8.521725 6.748874 3.875791 2.519325 48 H 3.083326 7.767555 5.618456 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325214 0.000000 38 H 4.727648 2.463700 0.000000 39 H 6.303090 4.962987 4.305984 0.000000 40 H 4.755949 4.301208 4.962263 2.478832 0.000000 41 H 8.189814 8.738274 10.000995 7.256697 5.387796 42 H 11.086180 12.184625 13.839229 11.506461 9.451115 43 H 9.709748 11.110107 13.067588 11.484904 9.192078 44 H 5.972022 7.013496 8.967391 8.253082 6.073566 45 H 4.766377 5.423559 7.242280 6.626348 4.570963 46 H 5.816780 6.864189 8.428457 6.312124 3.970627 47 H 5.434126 7.013618 8.902074 7.516034 5.117394 48 H 6.732829 8.113100 9.909844 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501834 0.000000 45 H 4.540991 7.162563 6.063695 1.773792 0.000000 46 H 3.524727 6.459282 6.096528 4.759945 4.396381 47 H 4.917934 6.929751 6.018901 4.919118 4.841878 48 H 3.562175 5.192648 4.591945 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755488367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211604583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2771 365. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000237 -0.000003278 -0.000002143 2 9 -0.000000487 -0.000001536 -0.000000855 3 9 0.000002356 0.000003126 0.000001517 4 8 0.000000700 0.000000824 0.000000514 5 7 -0.000002171 0.000000753 0.000001024 6 7 -0.000002396 0.000001475 0.000001617 7 7 -0.000002977 0.000002299 0.000002291 8 7 0.000000432 -0.000000961 -0.000000892 9 7 0.000000021 0.000001637 0.000001205 10 6 -0.000002877 0.000002477 0.000002349 11 6 -0.000002462 0.000001385 0.000001446 12 6 -0.000001436 -0.000000330 0.000000143 13 6 0.000000095 -0.000000137 -0.000000121 14 6 0.000000837 -0.000001213 -0.000001074 15 6 0.000002500 -0.000001155 -0.000001371 16 6 0.000000386 -0.000001777 -0.000001275 17 6 -0.000000429 -0.000002873 -0.000001779 18 6 -0.000000065 -0.000001637 -0.000001008 19 6 -0.000000396 0.000001325 0.000000478 20 6 -0.000000067 -0.000000903 -0.000000664 21 6 -0.000000838 -0.000001455 -0.000000623 22 6 -0.000000716 -0.000000826 -0.000000327 23 6 0.000000089 0.000000355 0.000000385 24 6 0.000000732 0.000000925 0.000000676 25 6 0.000000787 0.000000261 0.000000002 26 6 0.000000611 0.000000369 0.000000086 27 6 0.000001309 0.000001555 0.000000701 28 6 0.000001701 0.000001985 0.000000820 29 6 0.000001321 0.000001217 0.000000537 30 6 0.000000598 0.000000048 -0.000000144 31 6 0.000000315 -0.000000379 -0.000000330 32 1 -0.000003209 0.000003181 0.000002942 33 1 -0.000002348 0.000000895 0.000001204 34 1 0.000000629 0.000000512 0.000000150 35 1 0.000000436 -0.000002039 -0.000001449 36 1 -0.000000857 -0.000003549 -0.000002148 37 1 -0.000001553 -0.000002318 -0.000001177 38 1 -0.000001518 -0.000001134 -0.000000439 39 1 0.000001322 0.000001899 0.000000888 40 1 0.000001354 0.000000670 0.000000078 41 1 0.000001630 0.000002136 0.000001026 42 1 0.000001617 0.000001597 0.000000667 43 1 0.000000302 -0.000000564 -0.000000444 44 1 -0.000001912 -0.000001045 -0.000000222 45 1 -0.000001846 -0.000000736 -0.000000038 46 1 0.000002916 -0.000000335 -0.000000962 47 1 0.000002954 -0.000001913 -0.000002015 48 1 0.000002847 -0.000000813 -0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001481 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 0.000000039 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 52 DE= 2.36D-11 DEPred=-8.84D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00259 0.00274 0.00331 0.00416 0.00844 Eigenvalues --- 0.00901 0.01063 0.01399 0.01535 0.01650 Eigenvalues --- 0.01806 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02137 0.02158 0.02172 0.02178 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02235 0.02243 0.02259 0.02284 0.02436 Eigenvalues --- 0.02485 0.02536 0.03081 0.03303 0.04520 Eigenvalues --- 0.04782 0.04828 0.05166 0.05504 0.05548 Eigenvalues --- 0.05646 0.06002 0.06297 0.06654 0.06886 Eigenvalues --- 0.07712 0.08408 0.08470 0.09463 0.12532 Eigenvalues --- 0.15052 0.15685 0.15752 0.15901 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16024 0.16037 0.16155 0.16834 0.18444 Eigenvalues --- 0.19312 0.19441 0.20788 0.22053 0.22184 Eigenvalues --- 0.22666 0.22975 0.23440 0.23617 0.23949 Eigenvalues --- 0.24315 0.24682 0.24892 0.24991 0.25030 Eigenvalues --- 0.25095 0.25393 0.25848 0.25989 0.27003 Eigenvalues --- 0.28339 0.29383 0.30219 0.30397 0.30992 Eigenvalues --- 0.31657 0.33313 0.34433 0.34472 0.34537 Eigenvalues --- 0.34678 0.34770 0.34982 0.35047 0.35312 Eigenvalues --- 0.35361 0.35393 0.35420 0.35433 0.35488 Eigenvalues --- 0.35775 0.35931 0.36093 0.36499 0.37003 Eigenvalues --- 0.40449 0.41025 0.41946 0.42066 0.42322 Eigenvalues --- 0.43164 0.43772 0.45378 0.45791 0.46379 Eigenvalues --- 0.46608 0.46940 0.47029 0.47305 0.47420 Eigenvalues --- 0.47811 0.47891 0.49162 0.50767 0.52316 Eigenvalues --- 0.52560 0.53745 0.54309 0.55801 0.59364 Eigenvalues --- 0.64260 0.67596 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.94440562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58909795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 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D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.060861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.979328 6.700012 2 9 0 -2.025394 10.793249 2.825100 3 9 0 2.451651 9.492832 0.044052 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086035 11.149274 5.102095 6 7 0 2.097043 10.862107 5.947829 7 7 0 2.723957 12.460337 4.473065 8 7 0 -0.528070 7.361694 6.474259 9 7 0 3.815131 4.275773 11.919167 10 6 0 3.051938 11.675297 5.531700 11 6 0 1.478451 12.094198 4.228374 12 6 0 -0.145742 10.401609 5.140511 13 6 0 -0.086174 9.166727 4.198456 14 6 0 -1.387631 8.317749 4.367631 15 6 0 -1.372952 7.095187 3.442900 16 6 0 -1.517969 7.870666 5.795372 17 6 0 -2.201403 7.295537 8.057922 18 6 0 -0.887285 7.037198 7.762377 19 6 0 3.017754 4.747236 11.215796 20 6 0 0.113349 6.455743 8.663744 21 6 0 -0.088998 6.423653 10.051637 22 6 0 0.858269 5.861433 10.892574 23 6 0 2.036644 5.325525 10.352127 24 6 0 2.254682 5.360384 8.967741 25 6 0 1.298043 5.921837 8.135596 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196448 9.331169 2.025180 28 6 0 1.340222 9.811694 0.731397 29 6 0 0.380218 10.610013 0.125271 30 6 0 -0.763068 10.931694 0.851017 31 6 0 -0.904336 10.449559 2.143190 32 1 0 4.018668 11.706849 6.015563 33 1 0 0.832343 12.479258 3.452376 34 1 0 0.863560 7.954282 5.347328 35 1 0 -2.244387 8.950308 4.120636 36 1 0 -2.739359 7.102421 8.975447 37 1 0 -0.985562 6.858327 10.482483 38 1 0 0.698602 5.841768 11.965726 39 1 0 3.168247 4.945636 8.554084 40 1 0 1.458435 5.944635 7.063061 41 1 0 1.968564 8.716718 2.471404 42 1 0 0.527746 10.969051 -0.887545 43 1 0 -1.546212 11.552206 0.428221 44 1 0 -0.971792 11.058757 4.865905 45 1 0 -0.284876 10.075118 6.172402 46 1 0 -0.491651 6.482803 3.646397 47 1 0 -2.267381 6.486095 3.597066 48 1 0 -1.343705 7.408187 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886210 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241200 4.793552 0.000000 5 N 5.409659 3.872008 5.494771 2.820815 0.000000 6 N 5.900396 5.172104 6.070852 3.049364 1.349025 7 N 7.599734 5.296348 5.338202 4.397065 2.190286 8 N 2.553981 5.228184 7.400544 2.733885 4.339807 9 N 9.345939 12.621064 13.042053 8.930290 10.058103 10 C 7.183451 5.820910 5.936142 3.981182 2.079912 11 C 6.562112 3.992314 5.022228 3.733585 1.345459 12 C 4.052544 3.007923 5.791910 2.422979 1.441441 13 C 4.016769 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744939 3.805656 5.650528 2.942639 5.023461 16 C 1.736254 4.197795 7.174050 2.924964 4.243906 17 C 1.715453 6.296618 9.523715 4.946852 5.864763 18 C 2.542175 6.307132 8.760775 4.033853 5.280176 19 C 8.185551 11.506146 12.151092 7.896967 9.060627 20 C 3.980607 7.581421 9.433486 4.692538 5.971657 21 C 4.701471 8.664054 10.771561 6.005386 6.943354 22 C 6.076017 9.885466 11.550600 6.884278 7.844920 23 C 6.760733 10.151467 11.126325 6.686704 7.898262 24 C 6.290508 9.250249 9.836064 5.538508 7.058342 25 C 4.973174 7.935821 8.919412 4.408832 6.047575 26 C 5.252986 2.376875 3.627205 2.355871 2.964687 27 C 6.423212 3.627370 2.350859 2.644757 3.575626 28 C 7.601594 4.083432 1.345136 4.031298 4.577853 29 C 7.845136 3.620721 2.354894 4.943828 5.055468 30 C 6.921916 2.347262 3.613300 4.794862 4.640925 31 C 5.589407 1.356428 4.072390 3.682822 3.634047 32 H 7.972929 6.895245 6.558686 4.701454 3.121802 33 H 6.741830 3.376798 4.812232 4.220631 2.134195 34 H 4.089758 4.771522 5.745774 0.977842 3.212103 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208239 10.603323 6.008392 6.783325 37 H 4.427793 8.671814 11.301146 6.508304 7.186954 38 H 6.778388 10.746551 12.590861 7.903415 8.684996 39 H 7.116043 9.694830 9.675286 5.733459 7.398442 40 H 4.910523 7.321642 7.927338 3.573615 5.574257 41 H 6.562863 4.515394 2.593793 2.245380 3.690085 42 H 8.884021 4.509231 2.597788 5.988426 6.018302 43 H 7.362237 2.559426 4.513481 5.764925 5.379235 44 H 4.116311 2.312024 6.117381 3.363946 2.073313 45 H 3.467070 3.840514 6.736788 2.723480 2.044203 46 H 4.223223 4.648315 5.540775 2.597674 5.136545 47 H 3.519775 4.382472 6.628245 3.930018 5.937655 48 H 4.645525 3.479583 4.927674 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406953 6.369978 0.000000 9 N 9.054750 11.118551 7.617961 0.000000 10 C 1.321463 1.358149 5.684368 9.804853 0.000000 11 C 2.203912 1.321067 5.609520 11.213212 2.085665 12 C 2.427736 3.594304 3.341577 9.958140 3.464169 13 C 3.271246 4.338215 2.938145 9.937353 4.232990 14 C 4.594969 5.837577 2.467948 10.021576 5.686647 15 C 5.701334 6.828670 3.158162 10.330169 6.702249 16 C 4.694707 6.388076 1.303779 8.880657 5.952209 17 C 5.970725 7.986584 2.304866 7.760597 7.291206 18 C 5.179645 7.298704 1.376074 6.856900 6.481154 19 C 8.123474 10.249033 6.472282 1.163106 8.961481 20 C 5.543219 7.773816 2.454793 5.390105 6.759345 21 C 6.428055 8.687620 3.724290 4.831488 7.607567 22 C 7.140854 9.393424 4.867671 3.508738 8.206836 23 C 7.074972 9.270454 5.075589 2.592413 8.036600 24 C 6.278031 8.416155 4.238680 3.510313 7.233265 25 C 5.461776 7.628850 2.857957 4.833287 6.554290 26 C 3.973135 4.237705 4.397290 11.261237 4.555888 27 C 4.306044 4.256420 5.162083 11.415144 4.607978 28 C 5.374691 4.788540 6.517168 12.725478 5.426407 29 C 6.075624 5.274478 7.189312 13.820897 6.123919 30 C 5.844875 5.255028 6.664906 13.702741 6.084078 31 C 4.863511 4.757736 5.332414 12.488343 5.351311 32 H 2.100195 2.150191 6.305838 9.492884 1.081520 33 H 3.231397 2.149503 6.096881 12.160622 3.145877 34 H 3.215203 4.952772 1.886204 8.089021 4.320757 35 H 5.083466 6.093353 3.317978 10.926396 6.121088 36 H 6.833190 8.878430 3.348576 7.721189 8.143077 37 H 6.789388 9.014219 4.065530 5.637402 8.000928 38 H 7.960812 10.200368 5.828474 3.488160 8.998052 39 H 6.553218 8.562876 4.881165 3.491555 7.378120 40 H 5.082627 7.124886 2.510169 5.649856 6.142052 41 H 4.087142 4.311838 4.908373 10.601511 4.392300 42 H 7.014019 5.981924 8.265829 14.819539 6.933760 43 H 6.649482 5.951453 7.426411 14.619586 6.870489 44 H 3.259904 3.972065 4.056103 10.893668 4.124779 45 H 2.518595 4.198820 2.740972 9.136069 3.755715 46 H 5.583567 6.837721 2.961517 9.584262 6.563031 47 H 6.612394 7.834053 3.474207 10.542288 7.678917 48 H 6.031918 6.810611 4.159315 11.274616 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952545 2.505983 1.501771 2.481234 17 C 7.157786 4.731248 4.782366 3.914766 4.693069 18 C 6.607505 4.329356 4.228262 3.662575 4.347081 19 C 10.255309 8.881933 8.854905 8.891195 9.230877 20 C 7.302615 5.296239 5.227623 4.916970 5.465820 21 C 8.277824 6.320325 6.464069 6.130414 6.765715 22 C 9.145684 7.396449 7.525168 7.324782 7.873889 23 C 9.144772 7.595418 7.558363 7.516200 7.905344 24 C 8.270936 6.769318 6.535590 6.570652 6.833237 25 C 7.307323 5.578835 5.286439 5.210643 5.525609 26 C 3.187484 2.502484 1.520228 2.534754 3.002501 27 C 3.545126 3.557050 2.528891 3.632019 3.689358 28 C 4.178251 4.690029 3.804088 4.784898 4.700316 29 C 4.499374 5.047048 4.346427 5.135891 5.141426 30 C 4.216913 4.365986 3.844300 4.425987 4.669968 31 C 3.567983 3.092199 2.557179 3.118705 3.627762 32 H 3.129982 4.451031 5.157889 6.590125 7.546892 33 H 1.080694 2.850102 3.517552 4.804596 5.818216 34 H 4.332327 2.655348 1.921439 2.481889 3.060535 35 H 4.873928 2.747859 2.170432 1.093238 2.158749 36 H 8.077280 5.684911 5.841266 4.953399 5.698788 37 H 8.520538 6.465045 6.754746 6.299443 7.054211 38 H 9.978360 8.251583 8.485382 8.259171 8.860077 39 H 8.524618 7.238966 6.883339 7.046528 7.167096 40 H 6.771483 5.112162 4.579701 4.582260 4.737730 41 H 3.838558 3.799116 2.721612 3.875422 3.839127 42 H 5.323760 6.092047 5.430716 6.189906 6.113283 43 H 4.887075 5.048848 4.694347 5.099589 5.383616 44 H 2.735374 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975596 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717160 3.032711 2.500882 3.717197 1.402933 22 C 5.972017 4.410611 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760214 2.481729 3.718162 1.402675 26 C 3.850568 6.217693 5.717800 10.209227 6.708567 27 C 4.869854 7.216867 6.520711 10.430582 7.315170 28 C 6.130309 8.517754 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819067 9.499194 30 C 5.863993 8.199386 7.934067 12.647955 9.046598 31 C 4.512834 6.827466 6.574173 11.411024 7.713875 32 H 6.739372 7.894313 6.994667 8.745311 7.059638 33 H 5.679148 7.568728 7.151870 11.172774 7.997377 34 H 2.424750 4.144304 3.120730 7.025995 3.715784 35 H 2.120861 4.271105 4.331743 9.782497 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824655 2.747347 2.727752 4.584866 2.162750 38 H 6.863154 5.078819 4.648896 2.671865 3.409189 39 H 6.174699 5.882291 4.631281 2.673335 3.409523 40 H 3.765051 4.026052 2.680510 4.594611 2.152365 41 H 4.890857 7.114603 6.242680 9.660331 6.848278 42 H 7.645019 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761327 8.637669 13.546556 9.826083 44 H 3.365434 5.085543 4.956776 9.801678 6.065382 45 H 2.553875 3.867083 3.481361 8.045465 4.411943 46 H 2.756372 4.800557 4.171950 8.521967 5.053764 47 H 2.703924 4.534180 4.422465 9.434052 5.598216 48 H 3.435145 5.727660 5.398548 10.192762 6.505014 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970800 9.003477 8.954985 7.855390 6.654570 27 C 8.633078 9.528070 9.278425 8.067599 6.997932 28 C 10.019400 10.912669 10.638100 9.406793 8.363906 29 C 10.783251 11.777620 11.630053 10.452822 9.326666 30 C 10.267824 11.365260 11.381503 10.296966 9.078102 31 C 8.911578 10.035406 10.113937 9.080396 7.826855 32 H 7.815048 8.242708 7.965896 7.218353 6.735184 33 H 9.003859 9.957551 10.011633 9.117054 8.071505 34 H 5.037927 5.927039 5.773604 4.665931 3.477649 35 H 6.797534 8.063917 8.384376 7.524866 6.151451 36 H 2.939953 4.261261 5.278523 5.289158 4.289492 37 H 1.085540 2.135810 3.391195 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182399 8.961111 8.579664 7.317734 6.351695 42 H 11.861986 12.843995 12.667138 11.470227 10.367487 43 H 11.001621 12.151917 12.251217 11.211996 9.959642 44 H 7.011087 8.165907 8.486417 7.727008 6.498537 45 H 5.331044 6.429770 6.739302 6.040860 4.858961 46 H 6.418156 7.396990 7.259365 6.092526 4.865244 47 H 6.812543 7.961427 8.093356 7.110586 5.799042 48 H 7.820032 8.912547 8.891836 7.767246 6.490872 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525022 5.434329 6.219975 7.009772 7.080846 33 H 3.016656 3.475619 3.844161 3.842932 3.421602 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100073 36 H 7.271956 8.292412 9.588926 10.018012 9.196489 37 H 8.273461 9.077560 10.450614 11.100105 10.459778 38 H 9.979038 10.546954 11.932399 12.768473 12.311807 39 H 8.082380 8.108482 9.392264 10.531056 10.517859 40 H 5.845003 6.075978 7.420114 8.429783 8.270147 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969325 4.898442 4.950041 4.022317 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330416 3.686626 4.788997 5.494756 5.261221 47 H 4.010462 4.750093 5.682118 6.005817 5.437563 48 H 2.665609 3.207447 3.968765 4.287149 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388428 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948030 4.905837 0.000000 35 H 2.820245 7.100361 4.729306 3.486571 0.000000 36 H 7.826262 8.696700 8.495395 5.183621 5.218129 37 H 9.080052 8.276705 9.182704 5.566882 6.814259 38 H 10.967377 8.990353 10.795893 6.949325 8.936982 39 H 9.379694 7.271953 9.393579 4.964556 8.061604 40 H 7.076875 6.391804 7.492019 2.708560 5.603823 41 H 3.371056 5.069997 4.050928 3.173844 4.530286 42 H 3.392062 7.770700 4.605260 6.933632 6.069754 43 H 2.137511 7.887343 3.957583 6.553600 4.570694 44 H 2.790851 5.162017 2.696440 3.638413 2.573030 45 H 4.093713 4.605174 3.798238 2.549038 3.051987 46 H 4.262052 7.297025 6.143947 2.625836 3.063587 47 H 4.436292 8.521725 6.748869 3.875794 2.519325 48 H 3.083323 7.767562 5.618447 3.725692 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325197 0.000000 38 H 4.727641 2.463699 0.000000 39 H 6.303100 4.962986 4.305984 0.000000 40 H 4.755960 4.301209 4.962263 2.478831 0.000000 41 H 8.189815 8.738299 10.001015 7.256673 5.387764 42 H 11.086181 12.184649 13.839249 11.506438 9.451089 43 H 9.709750 11.110131 13.067606 11.484883 9.192054 44 H 5.972037 7.013541 8.967422 8.253050 6.073529 45 H 4.766390 5.423606 7.242312 6.626314 4.570919 46 H 5.816776 6.864185 8.428456 6.312141 3.970649 47 H 5.434115 7.013600 8.902061 7.516056 5.117422 48 H 6.732824 8.113099 9.909844 8.021489 5.636999 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946330 4.501831 0.000000 45 H 4.540995 7.162564 6.063693 1.773791 0.000000 46 H 3.524719 6.459274 6.096523 4.759947 4.396383 47 H 4.917929 6.929745 6.018898 4.919120 4.841876 48 H 3.562172 5.192641 4.591940 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755053148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211169482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000268 -0.000003291 -0.000002117 2 9 -0.000000416 -0.000001534 -0.000000983 3 9 0.000002426 0.000003121 0.000001449 4 8 0.000000687 0.000000880 0.000000237 5 7 -0.000002152 0.000000918 0.000000947 6 7 -0.000002311 0.000001456 0.000001636 7 7 -0.000003059 0.000002532 0.000002379 8 7 0.000000425 -0.000001053 -0.000000624 9 7 -0.000000115 0.000001730 0.000001082 10 6 -0.000002858 0.000002277 0.000002305 11 6 -0.000002437 0.000001197 0.000001515 12 6 -0.000001606 -0.000000545 0.000000110 13 6 0.000000281 0.000000020 -0.000000122 14 6 0.000000857 -0.000001406 -0.000001054 15 6 0.000002544 -0.000001014 -0.000001282 16 6 0.000000390 -0.000001703 -0.000001282 17 6 -0.000000452 -0.000002850 -0.000001863 18 6 -0.000000027 -0.000001621 -0.000001072 19 6 0.000000288 0.000000902 0.000001066 20 6 -0.000000052 -0.000000930 -0.000000532 21 6 -0.000000910 -0.000001353 -0.000000882 22 6 -0.000000957 -0.000000677 -0.000000260 23 6 -0.000000237 0.000000530 0.000000253 24 6 0.000000724 0.000000954 0.000000199 25 6 0.000000661 0.000000269 0.000000007 26 6 0.000000602 0.000000341 0.000000107 27 6 0.000001396 0.000001550 0.000000673 28 6 0.000001615 0.000001947 0.000001040 29 6 0.000001357 0.000001262 0.000000436 30 6 0.000000622 0.000000039 -0.000000119 31 6 0.000000161 -0.000000347 -0.000000229 32 1 -0.000003180 0.000003217 0.000002918 33 1 -0.000002351 0.000000887 0.000001200 34 1 0.000000517 0.000000488 0.000000268 35 1 0.000000394 -0.000002001 -0.000001458 36 1 -0.000000781 -0.000003568 -0.000002185 37 1 -0.000001491 -0.000002294 -0.000001166 38 1 -0.000001473 -0.000001121 -0.000000331 39 1 0.000001393 0.000001809 0.000000907 40 1 0.000001347 0.000000630 0.000000106 41 1 0.000001612 0.000002151 0.000001018 42 1 0.000001601 0.000001602 0.000000671 43 1 0.000000289 -0.000000565 -0.000000462 44 1 -0.000001937 -0.000001018 -0.000000270 45 1 -0.000001817 -0.000000692 0.000000030 46 1 0.000002917 -0.000000341 -0.000000959 47 1 0.000002931 -0.000001951 -0.000002032 48 1 0.000002850 -0.000000832 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000057 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= -2.27D-12 DEPred=-8.06D-12 R= 2.82D-01 Trust test= 2.82D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00312 0.00344 0.00441 0.00840 Eigenvalues --- 0.00895 0.01052 0.01400 0.01532 0.01649 Eigenvalues --- 0.01806 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02195 0.02204 0.02217 0.02223 0.02225 Eigenvalues --- 0.02238 0.02243 0.02260 0.02284 0.02433 Eigenvalues --- 0.02485 0.02541 0.03082 0.03303 0.04519 Eigenvalues --- 0.04801 0.04831 0.05171 0.05501 0.05540 Eigenvalues --- 0.05645 0.06003 0.06299 0.06645 0.06875 Eigenvalues --- 0.07607 0.08410 0.08469 0.09455 0.12508 Eigenvalues --- 0.14926 0.15659 0.15722 0.15900 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16023 0.16036 0.16155 0.16816 0.18439 Eigenvalues --- 0.19289 0.19434 0.20868 0.22053 0.22147 Eigenvalues --- 0.22664 0.22975 0.23435 0.23617 0.23950 Eigenvalues --- 0.24309 0.24680 0.24893 0.24989 0.25030 Eigenvalues --- 0.25098 0.25386 0.25847 0.25980 0.27006 Eigenvalues --- 0.28318 0.29367 0.30229 0.30390 0.30958 Eigenvalues --- 0.31632 0.33313 0.34427 0.34470 0.34534 Eigenvalues --- 0.34679 0.34750 0.34975 0.35049 0.35308 Eigenvalues --- 0.35361 0.35392 0.35413 0.35430 0.35488 Eigenvalues --- 0.35772 0.35933 0.36091 0.36498 0.37003 Eigenvalues --- 0.40421 0.41079 0.41935 0.42055 0.42312 Eigenvalues --- 0.43148 0.43746 0.45377 0.45767 0.46336 Eigenvalues --- 0.46518 0.46930 0.47016 0.47300 0.47418 Eigenvalues --- 0.47821 0.47885 0.49081 0.50766 0.52251 Eigenvalues --- 0.52565 0.53787 0.54305 0.55769 0.59335 Eigenvalues --- 0.64138 0.67557 1.26860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.82853183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51079507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.316925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700012 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451671 9.492858 0.044066 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086022 11.149278 5.102095 6 7 0 2.097040 10.862111 5.947816 7 7 0 2.723923 12.460370 4.473070 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815123 4.275753 11.919163 10 6 0 3.051922 11.675317 5.531690 11 6 0 1.478419 12.094219 4.228384 12 6 0 -0.145748 10.401601 5.140513 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372939 7.095176 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295548 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017748 4.747219 11.215794 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423707 10.051640 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036639 5.325513 10.352124 24 6 0 2.254650 5.360315 8.967732 25 6 0 1.298014 5.921774 8.135588 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143190 32 1 0 4.018656 11.706874 6.015545 33 1 0 0.832301 12.479282 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739349 7.102438 8.975452 37 1 0 -0.985508 6.858432 10.482489 38 1 0 0.698651 5.841863 11.965734 39 1 0 3.168191 4.945520 8.554072 40 1 0 1.458383 5.944530 7.063049 41 1 0 1.968577 8.716732 2.471413 42 1 0 0.527760 10.969066 -0.887536 43 1 0 -1.546208 11.552201 0.428221 44 1 0 -0.971803 11.058744 4.865907 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491637 6.482794 3.646401 47 1 0 -2.267367 6.486081 3.597057 48 1 0 -1.343685 7.408175 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409643 3.872005 5.494760 2.820821 0.000000 6 N 5.900388 5.172101 6.070822 3.049360 1.349025 7 N 7.599717 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042052 8.930291 10.058119 10 C 7.183441 5.820903 5.936114 3.981189 2.079912 11 C 6.562092 3.992307 5.022232 3.733603 1.345459 12 C 4.052526 3.007926 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805657 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946848 5.864750 18 C 2.542175 6.307127 8.760775 4.033851 5.280172 19 C 8.185550 11.506148 12.151092 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971660 21 C 4.701471 8.664034 10.771541 6.005365 6.943315 22 C 6.076017 9.885450 11.550582 6.884261 7.844891 23 C 6.760732 10.151468 11.126324 6.686704 7.898273 24 C 6.290505 9.250265 9.836084 5.538529 7.058394 25 C 4.973171 7.935838 8.919433 4.408856 6.047629 26 C 5.252981 2.376876 3.627205 2.355871 2.964682 27 C 6.423211 3.627370 2.350859 2.644756 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794862 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634040 32 H 7.972924 6.895237 6.558649 4.701458 3.121802 33 H 6.741803 3.376789 4.812256 4.220654 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212112 35 H 2.856714 2.263359 6.242249 3.360396 4.109796 36 H 2.452022 7.208231 10.603323 6.008388 6.783309 37 H 4.427794 8.671777 11.301110 6.508267 7.186879 38 H 6.778390 10.746525 12.590831 7.903388 8.684944 39 H 7.116039 9.694860 9.675324 5.733496 7.398526 40 H 4.910516 7.321675 7.927382 3.573669 5.574352 41 H 6.562864 4.515395 2.593793 2.245379 3.690077 42 H 8.884020 4.509231 2.597788 5.988425 6.018290 43 H 7.362231 2.559426 4.513481 5.764925 5.379227 44 H 4.116286 2.312027 6.117379 3.363946 2.073313 45 H 3.467054 3.840519 6.736783 2.723479 2.044203 46 H 4.223231 4.648318 5.540791 2.597672 5.136548 47 H 3.519794 4.382470 6.628256 3.930017 5.937656 48 H 4.645535 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054773 11.118587 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804889 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271241 4.338221 2.938145 9.937354 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158157 10.330160 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952214 17 C 5.970720 7.986573 2.304866 7.760595 7.291201 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123496 10.249066 6.472282 1.163106 8.961514 20 C 5.543229 7.773828 2.454793 5.390105 6.759360 21 C 6.428020 8.687584 3.724285 4.831489 7.607533 22 C 7.140828 9.393399 4.867667 3.508739 8.206813 23 C 7.074991 9.270481 5.075588 2.592414 8.036629 24 C 6.278096 8.416233 4.238682 3.510313 7.233345 25 C 5.461842 7.628925 2.857962 4.833287 6.554368 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256420 5.162085 11.415144 4.607960 28 C 5.374665 4.788531 6.517170 12.725478 5.426383 29 C 6.075601 5.274464 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702742 6.084058 31 C 4.863500 4.757727 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492929 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952792 1.886205 8.089021 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833183 8.878413 3.348575 7.721184 8.143068 37 H 6.789316 9.014139 4.065520 5.637404 8.000852 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553318 8.562997 4.881170 3.491554 7.378244 40 H 5.082739 7.125009 2.510178 5.649857 6.142178 41 H 4.087117 4.311844 4.908375 10.601511 4.392284 42 H 7.013994 5.981907 8.265831 14.819539 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870471 44 H 3.259907 3.972061 4.056100 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837735 2.961509 9.584248 6.563035 47 H 6.612393 7.834059 3.474205 10.542281 7.678920 48 H 6.031908 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607503 4.329347 4.228258 3.662574 4.347081 19 C 10.255332 8.881936 8.854906 8.891194 9.230869 20 C 7.302620 5.296235 5.227621 4.916969 5.465817 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145656 7.396420 7.525150 7.324776 7.873889 23 C 9.144790 7.595419 7.558363 7.516198 7.905336 24 C 8.270998 6.769349 6.535608 6.570655 6.833223 25 C 7.307384 5.578869 5.286461 5.210647 5.525595 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818228 34 H 4.332344 2.655349 1.921439 2.481888 3.060530 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684893 5.841259 4.953400 5.698797 37 H 8.520459 6.464979 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485355 8.259162 8.860080 39 H 8.524717 7.239020 6.883373 7.046535 7.167076 40 H 6.771588 5.112228 4.579746 4.582269 4.737707 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739379 7.894313 6.994678 8.745353 7.059658 33 H 5.679145 7.568706 7.151864 11.172793 7.997379 34 H 2.424750 4.144301 3.120728 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826081 44 H 3.365425 5.085521 4.956764 9.801680 6.065374 45 H 2.553873 3.867065 3.481351 8.045467 4.411937 46 H 2.756371 4.800561 4.171947 8.521955 5.053758 47 H 2.703927 4.534195 4.422470 9.434046 5.598217 48 H 3.435145 5.727667 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654590 27 C 8.633058 9.528052 9.278425 8.067619 6.997954 28 C 10.019379 10.912651 10.638099 9.406813 8.363927 29 C 10.783231 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381502 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815018 8.242689 7.965932 7.218444 6.735270 33 H 9.003818 9.957521 10.011648 9.117110 8.071560 34 H 5.037908 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861966 12.843976 12.667138 11.470246 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165876 8.486416 7.727035 6.498565 45 H 5.331003 6.429738 6.739301 6.040890 4.858995 46 H 6.418156 7.396987 7.259354 6.092505 4.865223 47 H 6.812558 7.961438 8.093350 7.110565 5.799020 48 H 7.820031 8.912543 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009741 7.080824 33 H 3.016671 3.475642 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768443 12.311778 39 H 8.082414 8.108519 9.392301 10.531091 10.517892 40 H 5.845045 6.076023 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948042 4.905856 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826256 8.696696 8.495368 5.183617 5.218130 37 H 9.080014 8.276632 9.182624 5.566849 6.814245 38 H 10.967350 8.990303 10.795838 6.949301 8.936974 39 H 9.379726 7.272092 9.393671 4.964588 8.061614 40 H 7.076912 6.391938 7.492115 2.708615 5.603833 41 H 3.371056 5.069975 4.050955 3.173844 4.530288 42 H 3.392062 7.770666 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638413 2.573028 45 H 4.093715 4.605179 3.798233 2.549039 3.051993 46 H 4.262058 7.297027 6.143966 2.625829 3.063587 47 H 4.436293 8.521728 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738263 10.000986 7.256711 5.387813 42 H 11.086179 12.184612 13.839219 11.506474 9.451128 43 H 9.709745 11.110093 13.067578 11.484914 9.192089 44 H 5.972013 7.013473 8.967375 8.253098 6.073585 45 H 4.766370 5.423535 7.242264 6.626366 4.570985 46 H 5.816782 6.864191 8.428457 6.312115 3.970616 47 H 5.434132 7.013627 8.902080 7.516023 5.117381 48 H 6.732833 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755579212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211695392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000032 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2499 509. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000358 -0.000003242 -0.000002119 2 9 -0.000000458 -0.000001529 -0.000000899 3 9 0.000002431 0.000003098 0.000001467 4 8 0.000000715 0.000000822 0.000000534 5 7 -0.000002064 0.000000583 0.000001321 6 7 -0.000002630 0.000001653 0.000001327 7 7 -0.000002566 0.000002436 0.000002263 8 7 0.000000242 -0.000000884 -0.000001001 9 7 -0.000000118 0.000001717 0.000001084 10 6 -0.000002946 0.000002384 0.000002445 11 6 -0.000002781 0.000001115 0.000001563 12 6 -0.000001302 -0.000000182 0.000000136 13 6 -0.000000006 -0.000000113 -0.000000136 14 6 0.000000835 -0.000001215 -0.000001088 15 6 0.000002473 -0.000001118 -0.000001374 16 6 0.000000713 -0.000001913 -0.000001102 17 6 -0.000000528 -0.000002874 -0.000001726 18 6 0.000000078 -0.000001592 -0.000001227 19 6 -0.000000079 0.000001146 0.000000753 20 6 -0.000000076 -0.000000920 -0.000000648 21 6 -0.000000862 -0.000001462 -0.000000592 22 6 -0.000000837 -0.000000790 -0.000000305 23 6 0.000000012 0.000000400 0.000000283 24 6 0.000000753 0.000000948 0.000000601 25 6 0.000000783 0.000000295 -0.000000062 26 6 0.000000624 0.000000330 0.000000072 27 6 0.000001269 0.000001536 0.000000779 28 6 0.000001646 0.000002004 0.000000852 29 6 0.000001325 0.000001232 0.000000495 30 6 0.000000560 0.000000047 -0.000000066 31 6 0.000000323 -0.000000397 -0.000000355 32 1 -0.000003183 0.000003202 0.000002925 33 1 -0.000002382 0.000000983 0.000001109 34 1 0.000000633 0.000000516 0.000000107 35 1 0.000000444 -0.000002046 -0.000001449 36 1 -0.000000910 -0.000003552 -0.000002116 37 1 -0.000001545 -0.000002349 -0.000001160 38 1 -0.000001516 -0.000001151 -0.000000397 39 1 0.000001360 0.000001895 0.000000888 40 1 0.000001372 0.000000673 0.000000113 41 1 0.000001634 0.000002136 0.000001018 42 1 0.000001618 0.000001600 0.000000654 43 1 0.000000304 -0.000000563 -0.000000450 44 1 -0.000001915 -0.000001065 -0.000000175 45 1 -0.000001821 -0.000000721 -0.000000119 46 1 0.000002923 -0.000000329 -0.000000955 47 1 0.000002967 -0.000001915 -0.000002018 48 1 0.000002844 -0.000000826 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000064 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 54 DE= 3.14D-11 DEPred=-2.32D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00270 0.00332 0.00412 0.00845 Eigenvalues --- 0.00908 0.01076 0.01398 0.01544 0.01650 Eigenvalues --- 0.01806 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02236 0.02243 0.02262 0.02285 0.02437 Eigenvalues --- 0.02485 0.02539 0.03081 0.03303 0.04522 Eigenvalues --- 0.04776 0.04827 0.05167 0.05506 0.05548 Eigenvalues --- 0.05645 0.06007 0.06258 0.06659 0.06885 Eigenvalues --- 0.07785 0.08408 0.08480 0.09461 0.12545 Eigenvalues --- 0.15064 0.15706 0.15767 0.15904 0.15997 Eigenvalues --- 0.16001 0.16002 0.16002 0.16007 0.16014 Eigenvalues --- 0.16027 0.16046 0.16158 0.16864 0.18419 Eigenvalues --- 0.19324 0.19449 0.20756 0.22053 0.22162 Eigenvalues --- 0.22641 0.22979 0.23446 0.23618 0.23952 Eigenvalues --- 0.24335 0.24680 0.24909 0.24994 0.25028 Eigenvalues --- 0.25095 0.25398 0.25849 0.26003 0.27058 Eigenvalues --- 0.28330 0.29384 0.30225 0.30412 0.30986 Eigenvalues --- 0.31753 0.33317 0.34433 0.34471 0.34536 Eigenvalues --- 0.34664 0.34772 0.34980 0.35064 0.35313 Eigenvalues --- 0.35361 0.35392 0.35415 0.35431 0.35488 Eigenvalues --- 0.35783 0.35930 0.36117 0.36490 0.37011 Eigenvalues --- 0.40414 0.41098 0.41970 0.42071 0.42316 Eigenvalues --- 0.43180 0.43728 0.45378 0.45809 0.46373 Eigenvalues --- 0.46527 0.46931 0.47065 0.47319 0.47430 Eigenvalues --- 0.47823 0.47893 0.49218 0.50832 0.52123 Eigenvalues --- 0.52669 0.53773 0.54332 0.55853 0.59375 Eigenvalues --- 0.64533 0.67643 1.27001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.87620335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47064 0.52936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 -0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 -0.00000 0.00000 2.56328 R4 2.54194 0.00000 -0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 -0.00000 0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 -0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 0.00000 2.54255 R9 2.72393 -0.00000 -0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 -0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 -0.00000 0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 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3.14038 D97 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D98 -3.13358 -0.00000 0.00000 -0.00000 0.00000 -3.13357 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00462 -0.00000 0.00000 0.00000 0.00000 0.00462 D101 -3.10258 -0.00000 -0.00000 0.00000 -0.00000 -3.10258 D102 0.03111 -0.00000 -0.00000 0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 -0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 -0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 -0.00000 0.00000 3.10103 D107 -3.13150 0.00000 -0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 -0.00000 0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 -0.00000 0.00000 -0.00966 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 0.000019 0.000004 NO Predicted change in Energy=-2.370170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025397 10.793242 2.825097 3 9 0 2.451661 9.492845 0.044059 4 8 0 1.048676 8.394974 4.494278 5 7 0 1.086028 11.149275 5.102096 6 7 0 2.097041 10.862106 5.947823 7 7 0 2.723942 12.460350 4.473068 8 7 0 -0.528070 7.361689 6.474257 9 7 0 3.815129 4.275766 11.919165 10 6 0 3.051931 11.675303 5.531696 11 6 0 1.478436 12.094207 4.228380 12 6 0 -0.145746 10.401605 5.140512 13 6 0 -0.086174 9.166725 4.198456 14 6 0 -1.387630 8.317744 4.367629 15 6 0 -1.372947 7.095182 3.442899 16 6 0 -1.517968 7.870662 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017753 4.747230 11.215795 20 6 0 0.113349 6.455742 8.663743 21 6 0 -0.088985 6.423678 10.051638 22 6 0 0.858281 5.861457 10.892575 23 6 0 2.036643 5.325520 10.352126 24 6 0 2.254668 5.360353 8.967736 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196453 9.331175 2.025183 28 6 0 1.340229 9.811702 0.731402 29 6 0 0.380224 10.610018 0.125275 30 6 0 -0.763065 10.931694 0.851018 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018663 11.706856 6.015555 33 1 0 0.832324 12.479270 3.452388 34 1 0 0.863560 7.954279 5.347328 35 1 0 -2.244387 8.950301 4.120632 36 1 0 -2.739354 7.102428 8.975449 37 1 0 -0.985537 6.858376 10.482485 38 1 0 0.698625 5.841813 11.965730 39 1 0 3.168221 4.945583 8.554078 40 1 0 1.458411 5.944586 7.063055 41 1 0 1.968570 8.716725 2.471408 42 1 0 0.527754 10.969058 -0.887541 43 1 0 -1.546210 11.552204 0.428220 44 1 0 -0.971797 11.058752 4.865905 45 1 0 -0.284879 10.075114 6.172403 46 1 0 -0.491646 6.482799 3.646398 47 1 0 -2.267375 6.486089 3.597062 48 1 0 -1.343696 7.408182 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409652 3.872008 5.494766 2.820818 0.000000 6 N 5.900392 5.172103 6.070837 3.049361 1.349025 7 N 7.599726 5.296345 5.338197 4.397073 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339810 9 N 9.345939 12.621066 13.042051 8.930291 10.058109 10 C 7.183446 5.820908 5.936127 3.981184 2.079912 11 C 6.562103 3.992312 5.022230 3.733593 1.345459 12 C 4.052537 3.007925 5.791908 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900362 2.440818 3.830926 15 C 3.744944 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760774 4.033852 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060632 20 C 3.980607 7.581420 9.433486 4.692537 5.971657 21 C 4.701471 8.664045 10.771551 6.005376 6.943334 22 C 6.076017 9.885459 11.550590 6.884270 7.844905 23 C 6.760733 10.151468 11.126323 6.686704 7.898266 24 C 6.290507 9.250257 9.836072 5.538517 7.058365 25 C 4.973173 7.935829 8.919421 4.408843 6.047599 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921915 2.347262 3.613300 4.794861 4.640921 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972926 6.895242 6.558666 4.701454 3.121802 33 H 6.741818 3.376796 4.812244 4.220642 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208237 10.603323 6.008390 6.783317 37 H 4.427793 8.671798 11.301128 6.508286 7.186918 38 H 6.778389 10.746540 12.590846 7.903402 8.684970 39 H 7.116041 9.694844 9.675302 5.733476 7.398479 40 H 4.910520 7.321658 7.927357 3.573640 5.574300 41 H 6.562864 4.515394 2.593793 2.245379 3.690081 42 H 8.884021 4.509231 2.597789 5.988425 6.018297 43 H 7.362235 2.559426 4.513481 5.764925 5.379233 44 H 4.116300 2.312026 6.117380 3.363946 2.073313 45 H 3.467063 3.840516 6.736786 2.723480 2.044203 46 H 4.223227 4.648317 5.540783 2.597673 5.136546 47 H 3.519783 4.382471 6.628251 3.930017 5.937655 48 H 4.645529 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406956 6.369983 0.000000 9 N 9.054757 11.118564 7.617961 0.000000 10 C 1.321463 1.358149 5.684373 9.804865 0.000000 11 C 2.203912 1.321067 5.609524 11.213221 2.085665 12 C 2.427737 3.594304 3.341577 9.958141 3.464169 13 C 3.271243 4.338218 2.938145 9.937354 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686647 15 C 5.701331 6.828673 3.158160 10.330166 6.702248 16 C 4.694707 6.388077 1.303779 8.880657 5.952210 17 C 5.970721 7.986579 2.304866 7.760596 7.291202 18 C 5.179645 7.298704 1.376074 6.856900 6.481155 19 C 8.123481 10.249044 6.472282 1.163106 8.961492 20 C 5.543221 7.773820 2.454793 5.390105 6.759349 21 C 6.428037 8.687601 3.724288 4.831489 7.607548 22 C 7.140840 9.393410 4.867669 3.508739 8.206822 23 C 7.074978 9.270463 5.075589 2.592414 8.036609 24 C 6.278058 8.416188 4.238681 3.510313 7.233298 25 C 5.461803 7.628882 2.857959 4.833288 6.554323 26 C 3.973128 4.237705 4.397290 11.261237 4.555882 27 C 4.306032 4.256419 5.162084 11.415143 4.607968 28 C 5.374678 4.788535 6.517169 12.725477 5.426395 29 C 6.075613 5.274472 7.189313 13.820896 6.123908 30 C 5.844867 5.255022 6.664906 13.702741 6.084069 31 C 4.863506 4.757733 5.332415 12.488344 5.351306 32 H 2.100195 2.150191 6.305844 9.492899 1.081520 33 H 3.231397 2.149503 6.096885 12.160630 3.145877 34 H 3.215203 4.952780 1.886204 8.089021 4.320761 35 H 5.083466 6.093353 3.317978 10.926396 6.121088 36 H 6.833186 8.878422 3.348575 7.721187 8.143072 37 H 6.789353 9.014180 4.065525 5.637403 8.000891 38 H 7.960786 10.200339 5.828472 3.488161 8.998025 39 H 6.553261 8.562929 4.881167 3.491555 7.378173 40 H 5.082676 7.124941 2.510174 5.649857 6.142108 41 H 4.087129 4.311840 4.908374 10.601510 4.392291 42 H 7.014007 5.981917 8.265830 14.819538 6.933748 43 H 6.649476 5.951447 7.426411 14.619587 6.870482 44 H 3.259906 3.972063 4.056102 10.893669 4.124779 45 H 2.518598 4.198820 2.740973 9.136070 3.755717 46 H 5.583564 6.837727 2.961513 9.584257 6.563031 47 H 6.612393 7.834056 3.474206 10.542286 7.678917 48 H 6.031913 6.810613 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742932 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731241 4.782363 3.914766 4.693072 18 C 6.607503 4.329352 4.228260 3.662575 4.347081 19 C 10.255317 8.881934 8.854905 8.891195 9.230874 20 C 7.302616 5.296237 5.227622 4.916970 5.465819 21 C 8.277804 6.320308 6.464059 6.130410 6.765716 22 C 9.145669 7.396435 7.525159 7.324779 7.873889 23 C 9.144778 7.595418 7.558363 7.516199 7.905341 24 C 8.270963 6.769332 6.535598 6.570653 6.833231 25 C 7.307350 5.578851 5.286449 5.210645 5.525603 26 C 3.187486 2.502483 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632021 3.689362 28 C 4.178252 4.690027 3.804088 4.784900 4.700321 29 C 4.499373 5.047047 4.346427 5.135893 5.141431 30 C 4.216911 4.365986 3.844300 4.425988 4.669971 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804598 5.818223 34 H 4.332334 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077270 5.684903 5.841263 4.953399 5.698792 37 H 8.520500 6.465014 6.754728 6.299437 7.054214 38 H 9.978332 8.251562 8.485369 8.259167 8.860079 39 H 8.524662 7.238991 6.883355 7.046531 7.167087 40 H 6.771530 5.112192 4.579722 4.582265 4.737720 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323758 6.092046 5.430716 6.189908 6.113288 43 H 4.887071 5.048848 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816793 4.230337 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975602 4.208214 2.769952 2.165637 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768970 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708566 27 C 4.869855 7.216866 6.520710 10.430581 7.315170 28 C 6.130310 8.517753 7.879992 11.763735 8.699985 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713874 32 H 6.739373 7.894312 6.994670 8.745325 7.059644 33 H 5.679147 7.568718 7.151867 11.172781 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611383 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152364 41 H 4.890858 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048101 9.606400 13.834810 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365431 5.085534 4.956771 9.801679 6.065378 45 H 2.553874 3.867075 3.481356 8.045466 4.411940 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703926 4.534187 4.422467 9.434051 5.598217 48 H 3.435145 5.727663 5.398548 10.192758 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954985 7.855398 6.654579 27 C 8.633068 9.528061 9.278424 8.067607 6.997942 28 C 10.019389 10.912660 10.638099 9.406801 8.363916 29 C 10.783241 11.777611 11.630052 10.452830 9.326675 30 C 10.267814 11.365251 11.381502 10.296974 9.078110 31 C 8.911569 10.035398 10.113937 9.080404 7.826864 32 H 7.815031 8.242695 7.965908 7.218390 6.735219 33 H 9.003839 9.957536 10.011638 9.117078 8.071530 34 H 5.037918 5.927031 5.773603 4.665940 3.477660 35 H 6.797530 8.063915 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278521 5.289153 4.289486 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579662 7.317743 6.351705 42 H 11.861976 12.843986 12.667137 11.470235 10.367496 43 H 11.001612 12.151909 12.251217 11.212004 9.959650 44 H 7.011069 8.165893 8.486416 7.727020 6.498550 45 H 5.331025 6.429755 6.739301 6.040874 4.858977 46 H 6.418156 7.396989 7.259361 6.092517 4.865235 47 H 6.812550 7.961433 8.093354 7.110577 5.799033 48 H 7.820032 8.912545 8.891832 7.767240 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009757 7.080836 33 H 3.016665 3.475631 3.844172 3.842939 3.421606 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196488 37 H 8.273443 9.077542 10.450596 11.100087 10.459760 38 H 9.979024 10.546940 11.932385 12.768459 12.311793 39 H 8.082396 8.108499 9.392280 10.531072 10.517874 40 H 5.845023 6.075999 7.420134 8.429801 8.270164 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466231 5.684615 6.107065 5.411056 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948033 4.905845 0.000000 35 H 2.820245 7.100361 4.729305 3.486571 0.000000 36 H 7.826259 8.696697 8.495383 5.183619 5.218130 37 H 9.080034 8.276669 9.182666 5.566867 6.814252 38 H 10.967364 8.990326 10.795865 6.949314 8.936978 39 H 9.379708 7.272012 9.393620 4.964571 8.061609 40 H 7.076892 6.391862 7.492063 2.708585 5.603828 41 H 3.371056 5.069984 4.050941 3.173844 4.530287 42 H 3.392062 7.770684 4.605267 6.933631 6.069756 43 H 2.137511 7.887334 3.957583 6.553600 4.570695 44 H 2.790851 5.162017 2.696435 3.638413 2.573029 45 H 4.093714 4.605177 3.798235 2.549039 3.051989 46 H 4.262055 7.297024 6.143957 2.625833 3.063587 47 H 4.436293 8.521725 6.748873 3.875793 2.519324 48 H 3.083325 7.767557 5.618455 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738282 10.001001 7.256690 5.387786 42 H 11.086180 12.184632 13.839234 11.506454 9.451107 43 H 9.709749 11.110114 13.067593 11.484897 9.192070 44 H 5.972027 7.013510 8.967400 8.253072 6.073555 45 H 4.766381 5.423572 7.242289 6.626338 4.570949 46 H 5.816779 6.864188 8.428457 6.312130 3.970635 47 H 5.434123 7.013613 8.902071 7.516042 5.117404 48 H 6.732828 8.113100 9.909844 8.021481 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946330 4.501832 0.000000 45 H 4.540992 7.162563 6.063694 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396382 47 H 4.917933 6.929749 6.018900 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755605614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211721876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2938 893. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000236 -0.000003276 -0.000002134 2 9 -0.000000453 -0.000001537 -0.000000905 3 9 0.000002378 0.000003128 0.000001494 4 8 0.000000701 0.000000848 0.000000397 5 7 -0.000002124 0.000000875 0.000000949 6 7 -0.000002335 0.000001413 0.000001664 7 7 -0.000003102 0.000002380 0.000002281 8 7 0.000000459 -0.000001028 -0.000000716 9 7 -0.000000001 0.000001650 0.000001187 10 6 -0.000002854 0.000002402 0.000002369 11 6 -0.000002443 0.000001341 0.000001446 12 6 -0.000001548 -0.000000398 0.000000125 13 6 0.000000181 -0.000000104 -0.000000123 14 6 0.000000851 -0.000001302 -0.000001085 15 6 0.000002497 -0.000001087 -0.000001350 16 6 0.000000317 -0.000001705 -0.000001337 17 6 -0.000000382 -0.000002876 -0.000001809 18 6 -0.000000058 -0.000001651 -0.000000965 19 6 -0.000000131 0.000001167 0.000000702 20 6 -0.000000067 -0.000000911 -0.000000626 21 6 -0.000000850 -0.000001403 -0.000000790 22 6 -0.000000873 -0.000000737 -0.000000270 23 6 -0.000000052 0.000000429 0.000000306 24 6 0.000000732 0.000000938 0.000000418 25 6 0.000000687 0.000000275 0.000000048 26 6 0.000000619 0.000000357 0.000000075 27 6 0.000001337 0.000001555 0.000000691 28 6 0.000001678 0.000001961 0.000000910 29 6 0.000001341 0.000001236 0.000000492 30 6 0.000000599 0.000000048 -0.000000125 31 6 0.000000243 -0.000000376 -0.000000294 32 1 -0.000003196 0.000003193 0.000002933 33 1 -0.000002321 0.000000876 0.000001241 34 1 0.000000583 0.000000499 0.000000200 35 1 0.000000420 -0.000002018 -0.000001452 36 1 -0.000000824 -0.000003552 -0.000002183 37 1 -0.000001507 -0.000002305 -0.000001161 38 1 -0.000001482 -0.000001120 -0.000000386 39 1 0.000001352 0.000001842 0.000000906 40 1 0.000001360 0.000000635 0.000000093 41 1 0.000001619 0.000002148 0.000001021 42 1 0.000001612 0.000001600 0.000000666 43 1 0.000000295 -0.000000564 -0.000000452 44 1 -0.000001923 -0.000001041 -0.000000223 45 1 -0.000001830 -0.000000720 0.000000002 46 1 0.000002932 -0.000000339 -0.000000953 47 1 0.000002954 -0.000001923 -0.000002019 48 1 0.000002847 -0.000000821 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000028 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= -7.28D-11 DEPred=-2.37D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00312 0.00350 0.00444 0.00843 Eigenvalues --- 0.00897 0.01055 0.01404 0.01540 0.01649 Eigenvalues --- 0.01806 0.01904 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02225 Eigenvalues --- 0.02240 0.02243 0.02264 0.02284 0.02433 Eigenvalues --- 0.02486 0.02546 0.03083 0.03306 0.04518 Eigenvalues --- 0.04803 0.04832 0.05172 0.05501 0.05538 Eigenvalues --- 0.05645 0.06007 0.06297 0.06639 0.06874 Eigenvalues --- 0.07597 0.08412 0.08471 0.09453 0.12497 Eigenvalues --- 0.14873 0.15652 0.15735 0.15899 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16022 0.16037 0.16153 0.16804 0.18414 Eigenvalues --- 0.19287 0.19437 0.20874 0.22053 0.22152 Eigenvalues --- 0.22669 0.22974 0.23435 0.23622 0.23948 Eigenvalues --- 0.24329 0.24680 0.24885 0.24989 0.25029 Eigenvalues --- 0.25098 0.25394 0.25846 0.25979 0.27074 Eigenvalues --- 0.28279 0.29371 0.30234 0.30392 0.30957 Eigenvalues --- 0.31605 0.33317 0.34424 0.34465 0.34534 Eigenvalues --- 0.34678 0.34752 0.34970 0.35045 0.35309 Eigenvalues --- 0.35361 0.35392 0.35411 0.35430 0.35488 Eigenvalues --- 0.35767 0.35933 0.36111 0.36512 0.37008 Eigenvalues --- 0.40423 0.41080 0.41950 0.42031 0.42309 Eigenvalues --- 0.43160 0.43749 0.45379 0.45751 0.46334 Eigenvalues --- 0.46519 0.46929 0.47034 0.47304 0.47423 Eigenvalues --- 0.47824 0.47885 0.49041 0.50785 0.52138 Eigenvalues --- 0.52632 0.53804 0.54313 0.55780 0.59350 Eigenvalues --- 0.64205 0.67568 1.26895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.51117808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51415471D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 -0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 -0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 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-0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000018 0.000004 NO Predicted change in Energy=-5.862443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700013 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492857 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086022 11.149279 5.102095 6 7 0 2.097040 10.862111 5.947816 7 7 0 2.723923 12.460370 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275751 11.919163 10 6 0 3.051922 11.675318 5.531690 11 6 0 1.478419 12.094219 4.228383 12 6 0 -0.145748 10.401602 5.140512 13 6 0 -0.086172 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367627 15 6 0 -1.372938 7.095176 3.442898 16 6 0 -1.517967 7.870659 5.795369 17 6 0 -2.201396 7.295550 8.057925 18 6 0 -0.887281 7.037198 7.762376 19 6 0 3.017748 4.747218 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088971 6.423704 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036639 5.325512 10.352124 24 6 0 2.254651 5.360317 8.967732 25 6 0 1.298015 5.921776 8.135588 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331179 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380230 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018656 11.706875 6.015545 33 1 0 0.832301 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120628 36 1 0 -2.739349 7.102441 8.975453 37 1 0 -0.985510 6.858427 10.482489 38 1 0 0.698649 5.841858 11.965734 39 1 0 3.168193 4.945523 8.554072 40 1 0 1.458385 5.944534 7.063049 41 1 0 1.968577 8.716732 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971803 11.058745 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491637 6.482794 3.646401 47 1 0 -2.267367 6.486082 3.597058 48 1 0 -1.343685 7.408175 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409642 3.872005 5.494760 2.820821 0.000000 6 N 5.900387 5.172100 6.070822 3.049360 1.349025 7 N 7.599716 5.296339 5.338195 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042053 8.930291 10.058121 10 C 7.183440 5.820903 5.936115 3.981189 2.079912 11 C 6.562091 3.992307 5.022232 3.733603 1.345459 12 C 4.052525 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151092 7.896968 9.060643 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664035 10.771542 6.005366 6.943318 22 C 6.076017 9.885451 11.550583 6.884261 7.844894 23 C 6.760732 10.151468 11.126324 6.686704 7.898275 24 C 6.290505 9.250265 9.836083 5.538528 7.058394 25 C 4.973171 7.935837 8.919433 4.408855 6.047628 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972923 6.895237 6.558649 4.701457 3.121802 33 H 6.741802 3.376790 4.812257 4.220654 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360396 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783308 37 H 4.427794 8.671779 11.301111 6.508268 7.186883 38 H 6.778390 10.746527 12.590832 7.903389 8.684948 39 H 7.116039 9.694858 9.675322 5.733495 7.398524 40 H 4.910517 7.321673 7.927380 3.573667 5.574349 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116284 2.312027 6.117379 3.363946 2.073312 45 H 3.467052 3.840518 6.736783 2.723479 2.044203 46 H 4.223232 4.648318 5.540791 2.597672 5.136548 47 H 3.519795 4.382470 6.628256 3.930017 5.937656 48 H 4.645535 3.479585 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054774 11.118589 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609530 11.213238 2.085665 12 C 2.427737 3.594304 3.341578 9.958145 3.464169 13 C 3.271241 4.338221 2.938146 9.937354 4.232990 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158157 10.330160 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970719 7.986572 2.304866 7.760595 7.291200 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123498 10.249067 6.472282 1.163106 8.961516 20 C 5.543230 7.773829 2.454793 5.390105 6.759360 21 C 6.428023 8.687587 3.724285 4.831489 7.607536 22 C 7.140831 9.393402 4.867667 3.508739 8.206816 23 C 7.074992 9.270483 5.075588 2.592414 8.036630 24 C 6.278095 8.416232 4.238682 3.510313 7.233344 25 C 5.461841 7.628923 2.857961 4.833287 6.554366 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256420 5.162085 11.415145 4.607960 28 C 5.374665 4.788532 6.517170 12.725478 5.426383 29 C 6.075602 5.274464 7.189313 13.820898 6.123895 30 C 5.844858 5.255014 6.664907 13.702743 6.084059 31 C 4.863500 4.757727 5.332414 12.488345 5.351299 32 H 2.100195 2.150191 6.305856 9.492930 1.081520 33 H 3.231397 2.149503 6.096890 12.160645 3.145877 34 H 3.215207 4.952792 1.886205 8.089021 4.320770 35 H 5.083467 6.093351 3.317979 10.926396 6.121088 36 H 6.833182 8.878412 3.348575 7.721185 8.143066 37 H 6.789320 9.014143 4.065520 5.637404 8.000857 38 H 7.960765 10.200317 5.828469 3.488161 8.998004 39 H 6.553316 8.562995 4.881170 3.491554 7.378241 40 H 5.082735 7.125006 2.510178 5.649857 6.142175 41 H 4.087118 4.311844 4.908375 10.601511 4.392285 42 H 7.013995 5.981907 8.265831 14.819540 6.933734 43 H 6.649468 5.951437 7.426411 14.619588 6.870471 44 H 3.259907 3.972061 4.056100 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136072 3.755718 46 H 5.583563 6.837735 2.961508 9.584248 6.563035 47 H 6.612393 7.834059 3.474204 10.542280 7.678920 48 H 6.031909 6.810615 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693076 18 C 6.607503 4.329348 4.228258 3.662574 4.347081 19 C 10.255333 8.881937 8.854906 8.891194 9.230868 20 C 7.302621 5.296236 5.227621 4.916969 5.465817 21 C 8.277788 6.320291 6.464048 6.130407 6.765717 22 C 9.145658 7.396422 7.525151 7.324776 7.873889 23 C 9.144791 7.595420 7.558363 7.516198 7.905336 24 C 8.270998 6.769349 6.535608 6.570654 6.833223 25 C 7.307383 5.578868 5.286460 5.210647 5.525595 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784901 4.700325 29 C 4.499371 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669973 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481889 3.060530 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077257 5.684892 5.841259 4.953399 5.698798 37 H 8.520464 6.464983 6.754709 6.299431 7.054218 38 H 9.978309 8.251541 8.485356 8.259162 8.860080 39 H 8.524715 7.239019 6.883371 7.046534 7.167076 40 H 6.771585 5.112226 4.579744 4.582269 4.737707 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189909 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717197 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717798 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315170 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894312 6.994678 8.745354 7.059659 33 H 5.679145 7.568706 7.151865 11.172794 7.997380 34 H 2.424750 4.144301 3.120728 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365425 5.085521 4.956764 9.801681 6.065375 45 H 2.553873 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534195 4.422469 9.434045 5.598216 48 H 3.435145 5.727667 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954985 7.855408 6.654590 27 C 8.633059 9.528053 9.278425 8.067618 6.997953 28 C 10.019380 10.912652 10.638099 9.406812 8.363927 29 C 10.783232 11.777603 11.630053 10.452840 9.326685 30 C 10.267804 11.365243 11.381503 10.296983 9.078120 31 C 8.911558 10.035390 10.113937 9.080412 7.826873 32 H 7.815021 8.242692 7.965934 7.218443 6.735268 33 H 9.003821 9.957524 10.011649 9.117109 8.071559 34 H 5.037909 5.927024 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961094 8.579663 7.317754 6.351718 42 H 11.861967 12.843977 12.667138 11.470245 10.367507 43 H 11.001601 12.151901 12.251217 11.212012 9.959659 44 H 7.011050 8.165879 8.486417 7.727034 6.498564 45 H 5.331006 6.429740 6.739302 6.040890 4.858995 46 H 6.418156 7.396987 7.259353 6.092505 4.865223 47 H 6.812557 7.961437 8.093350 7.110564 5.799021 48 H 7.820031 8.912543 8.891826 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009742 7.080824 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450578 11.100069 10.459741 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082413 8.108518 9.392299 10.531090 10.517891 40 H 5.845044 6.076021 7.420156 8.429821 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948042 4.905856 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696695 8.495367 5.183617 5.218130 37 H 9.080016 8.276636 9.182628 5.566851 6.814246 38 H 10.967351 8.990307 10.795841 6.949302 8.936974 39 H 9.379724 7.272089 9.393669 4.964587 8.061613 40 H 7.076910 6.391935 7.492112 2.708612 5.603833 41 H 3.371056 5.069975 4.050955 3.173844 4.530288 42 H 3.392062 7.770666 4.605271 6.933632 6.069756 43 H 2.137511 7.887322 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549039 3.051993 46 H 4.262058 7.297027 6.143966 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618461 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738265 10.000988 7.256710 5.387811 42 H 11.086178 12.184614 13.839220 11.506472 9.451127 43 H 9.709744 11.110095 13.067579 11.484913 9.192087 44 H 5.972012 7.013476 8.967378 8.253097 6.073583 45 H 4.766369 5.423538 7.242267 6.626365 4.570983 46 H 5.816783 6.864190 8.428457 6.312114 3.970617 47 H 5.434133 7.013626 8.902079 7.516023 5.117382 48 H 6.732833 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755672630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211788815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000012 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2428 2168. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000297 -0.000003272 -0.000002071 2 9 -0.000000489 -0.000001521 -0.000000898 3 9 0.000002382 0.000003112 0.000001498 4 8 0.000000743 0.000000863 0.000000434 5 7 -0.000002284 0.000000720 0.000001067 6 7 -0.000002347 0.000001468 0.000001653 7 7 -0.000002913 0.000002272 0.000002312 8 7 0.000000462 -0.000001005 -0.000000834 9 7 -0.000000086 0.000001699 0.000001112 10 6 -0.000002924 0.000002530 0.000002278 11 6 -0.000002374 0.000001361 0.000001480 12 6 -0.000001454 -0.000000347 0.000000113 13 6 0.000000075 -0.000000123 -0.000000083 14 6 0.000000881 -0.000001253 -0.000001116 15 6 0.000002477 -0.000001110 -0.000001372 16 6 0.000000431 -0.000001783 -0.000001214 17 6 -0.000000423 -0.000002890 -0.000001815 18 6 -0.000000090 -0.000001594 -0.000001033 19 6 0.000000105 0.000001033 0.000000910 20 6 -0.000000085 -0.000000901 -0.000000653 21 6 -0.000000868 -0.000001432 -0.000000705 22 6 -0.000001020 -0.000000691 -0.000000242 23 6 -0.000000070 0.000000445 0.000000254 24 6 0.000000770 0.000000952 0.000000355 25 6 0.000000709 0.000000306 -0.000000027 26 6 0.000000627 0.000000330 0.000000101 27 6 0.000001349 0.000001528 0.000000705 28 6 0.000001655 0.000002010 0.000000831 29 6 0.000001332 0.000001216 0.000000523 30 6 0.000000605 0.000000043 -0.000000114 31 6 0.000000261 -0.000000338 -0.000000383 32 1 -0.000003218 0.000003177 0.000002932 33 1 -0.000002374 0.000000918 0.000001176 34 1 0.000000574 0.000000506 0.000000162 35 1 0.000000424 -0.000002024 -0.000001451 36 1 -0.000000857 -0.000003544 -0.000002184 37 1 -0.000001517 -0.000002349 -0.000001162 38 1 -0.000001493 -0.000001157 -0.000000367 39 1 0.000001396 0.000001868 0.000000900 40 1 0.000001380 0.000000664 0.000000104 41 1 0.000001632 0.000002130 0.000001034 42 1 0.000001612 0.000001595 0.000000672 43 1 0.000000303 -0.000000568 -0.000000441 44 1 -0.000001931 -0.000001037 -0.000000191 45 1 -0.000001816 -0.000000739 -0.000000032 46 1 0.000002940 -0.000000335 -0.000000946 47 1 0.000002958 -0.000001915 -0.000002011 48 1 0.000002845 -0.000000817 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000038 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 56 DE= 5.78D-11 DEPred=-5.86D-12 R=-9.85D+00 Trust test=-9.85D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00280 0.00331 0.00415 0.00843 Eigenvalues --- 0.00903 0.01069 0.01408 0.01541 0.01650 Eigenvalues --- 0.01806 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02237 0.02243 0.02263 0.02285 0.02436 Eigenvalues --- 0.02486 0.02545 0.03081 0.03306 0.04523 Eigenvalues --- 0.04782 0.04830 0.05170 0.05505 0.05545 Eigenvalues --- 0.05645 0.06008 0.06267 0.06651 0.06880 Eigenvalues --- 0.07714 0.08407 0.08471 0.09457 0.12537 Eigenvalues --- 0.15046 0.15673 0.15756 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16023 0.16040 0.16157 0.16872 0.18419 Eigenvalues --- 0.19320 0.19447 0.20772 0.22053 0.22160 Eigenvalues --- 0.22648 0.22975 0.23445 0.23620 0.23951 Eigenvalues --- 0.24349 0.24683 0.24888 0.24994 0.25028 Eigenvalues --- 0.25096 0.25396 0.25848 0.25979 0.27140 Eigenvalues --- 0.28369 0.29375 0.30238 0.30404 0.30945 Eigenvalues --- 0.31687 0.33321 0.34429 0.34468 0.34540 Eigenvalues --- 0.34684 0.34763 0.34978 0.35053 0.35310 Eigenvalues --- 0.35360 0.35391 0.35411 0.35432 0.35491 Eigenvalues --- 0.35776 0.35935 0.36113 0.36514 0.37011 Eigenvalues --- 0.40469 0.41216 0.41958 0.42071 0.42311 Eigenvalues --- 0.43186 0.43802 0.45378 0.45811 0.46288 Eigenvalues --- 0.46485 0.46919 0.47025 0.47309 0.47430 Eigenvalues --- 0.47825 0.47891 0.49076 0.50809 0.52289 Eigenvalues --- 0.52571 0.53766 0.54332 0.55800 0.59349 Eigenvalues --- 0.64272 0.67565 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.40095075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60795604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 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2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.754179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995940 7.979326 6.700012 2 9 0 -2.025394 10.793251 2.825101 3 9 0 2.451649 9.492830 0.044050 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086036 11.149274 5.102094 6 7 0 2.097045 10.862107 5.947826 7 7 0 2.723957 12.460338 4.473062 8 7 0 -0.528070 7.361694 6.474260 9 7 0 3.815130 4.275773 11.919169 10 6 0 3.051939 11.675298 5.531697 11 6 0 1.478450 12.094198 4.228373 12 6 0 -0.145741 10.401609 5.140512 13 6 0 -0.086174 9.166728 4.198457 14 6 0 -1.387630 8.317749 4.367631 15 6 0 -1.372952 7.095188 3.442900 16 6 0 -1.517969 7.870666 5.795372 17 6 0 -2.201404 7.295535 8.057922 18 6 0 -0.887285 7.037197 7.762377 19 6 0 3.017754 4.747236 11.215798 20 6 0 0.113348 6.455743 8.663745 21 6 0 -0.089000 6.423650 10.051637 22 6 0 0.858267 5.861431 10.892574 23 6 0 2.036643 5.325525 10.352128 24 6 0 2.254683 5.360385 8.967742 25 6 0 1.298044 5.921838 8.135597 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196447 9.331169 2.025179 28 6 0 1.340221 9.811693 0.731396 29 6 0 0.380217 10.610013 0.125271 30 6 0 -0.763068 10.931695 0.851018 31 6 0 -0.904336 10.449560 2.143191 32 1 0 4.018670 11.706850 6.015558 33 1 0 0.832342 12.479259 3.452376 34 1 0 0.863560 7.954282 5.347328 35 1 0 -2.244387 8.950309 4.120636 36 1 0 -2.739360 7.102418 8.975446 37 1 0 -0.985565 6.858324 10.482483 38 1 0 0.698599 5.841765 11.965727 39 1 0 3.168248 4.945640 8.554086 40 1 0 1.458436 5.944637 7.063062 41 1 0 1.968563 8.716717 2.471403 42 1 0 0.527745 10.969050 -0.887545 43 1 0 -1.546212 11.552207 0.428222 44 1 0 -0.971791 11.058757 4.865908 45 1 0 -0.284873 10.075117 6.172403 46 1 0 -0.491651 6.482804 3.646397 47 1 0 -2.267381 6.486096 3.597066 48 1 0 -1.343705 7.408188 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886211 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625684 4.241200 4.793552 0.000000 5 N 5.409661 3.872007 5.494772 2.820815 0.000000 6 N 5.900399 5.172103 6.070851 3.049364 1.349025 7 N 7.599736 5.296346 5.338201 4.397065 2.190286 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042055 8.930292 10.058105 10 C 7.183454 5.820908 5.936141 3.981183 2.079912 11 C 6.562114 3.992312 5.022229 3.733586 1.345459 12 C 4.052546 3.007924 5.791911 2.422979 1.441441 13 C 4.016770 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900359 2.440818 3.830926 15 C 3.744939 3.805657 5.650526 2.942639 5.023461 16 C 1.736254 4.197796 7.174050 2.924964 4.243907 17 C 1.715453 6.296619 9.523715 4.946852 5.864766 18 C 2.542175 6.307132 8.760775 4.033854 5.280177 19 C 8.185552 11.506147 12.151094 7.896969 9.060629 20 C 3.980607 7.581421 9.433487 4.692539 5.971659 21 C 4.701470 8.664055 10.771562 6.005387 6.943356 22 C 6.076016 9.885467 11.550602 6.884280 7.844923 23 C 6.760734 10.151468 11.126326 6.686705 7.898264 24 C 6.290508 9.250249 9.836064 5.538508 7.058342 25 C 4.973174 7.935821 8.919412 4.408832 6.047575 26 C 5.252986 2.376875 3.627205 2.355871 2.964686 27 C 6.423212 3.627370 2.350859 2.644757 3.575626 28 C 7.601594 4.083432 1.345136 4.031298 4.577853 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921916 2.347262 3.613300 4.794862 4.640924 31 C 5.589408 1.356428 4.072390 3.682822 3.634046 32 H 7.972933 6.895243 6.558684 4.701454 3.121802 33 H 6.741830 3.376796 4.812234 4.220631 2.134196 34 H 4.089758 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242246 3.360396 4.109796 36 H 2.452020 7.208240 10.603323 6.008393 6.783328 37 H 4.427792 8.671815 11.301147 6.508305 7.186958 38 H 6.778388 10.746552 12.590863 7.903417 8.684999 39 H 7.116043 9.694830 9.675286 5.733459 7.398441 40 H 4.910523 7.321642 7.927337 3.573614 5.574255 41 H 6.562863 4.515395 2.593793 2.245380 3.690085 42 H 8.884021 4.509231 2.597788 5.988426 6.018302 43 H 7.362237 2.559426 4.513481 5.764925 5.379235 44 H 4.116310 2.312026 6.117384 3.363946 2.073314 45 H 3.467073 3.840515 6.736788 2.723478 2.044202 46 H 4.223223 4.648316 5.540773 2.597673 5.136545 47 H 3.519774 4.382473 6.628243 3.930018 5.937655 48 H 4.645524 3.479584 4.927672 3.331688 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406955 6.369979 0.000000 9 N 9.054753 11.118555 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804857 0.000000 11 C 2.203912 1.321067 5.609521 11.213215 2.085665 12 C 2.427736 3.594303 3.341577 9.958140 3.464169 13 C 3.271246 4.338215 2.938145 9.937354 4.232990 14 C 4.594969 5.837577 2.467948 10.021578 5.686647 15 C 5.701334 6.828669 3.158162 10.330171 6.702248 16 C 4.694709 6.388077 1.303779 8.880658 5.952210 17 C 5.970729 7.986588 2.304866 7.760597 7.291210 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123477 10.249037 6.472283 1.163106 8.961485 20 C 5.543222 7.773819 2.454793 5.390106 6.759349 21 C 6.428060 8.687624 3.724290 4.831489 7.607572 22 C 7.140859 9.393429 4.867671 3.508739 8.206842 23 C 7.074975 9.270457 5.075589 2.592414 8.036604 24 C 6.278032 8.416156 4.238679 3.510314 7.233266 25 C 5.461776 7.628851 2.857957 4.833288 6.554291 26 C 3.973134 4.237703 4.397290 11.261238 4.555886 27 C 4.306043 4.256419 5.162083 11.415146 4.607977 28 C 5.374690 4.788538 6.517168 12.725480 5.426406 29 C 6.075623 5.274476 7.189312 13.820899 6.123917 30 C 5.844874 5.255025 6.664906 13.702743 6.084076 31 C 4.863511 4.757734 5.332415 12.488345 5.351310 32 H 2.100195 2.150191 6.305840 9.492889 1.081520 33 H 3.231397 2.149503 6.096882 12.160625 3.145877 34 H 3.215203 4.952773 1.886205 8.089023 4.320759 35 H 5.083466 6.093352 3.317978 10.926397 6.121088 36 H 6.833195 8.878434 3.348576 7.721190 8.143081 37 H 6.789394 9.014225 4.065530 5.637403 8.000935 38 H 7.960818 10.200373 5.828475 3.488161 8.998059 39 H 6.553217 8.562876 4.881164 3.491556 7.378120 40 H 5.082626 7.124886 2.510169 5.649857 6.142052 41 H 4.087142 4.311838 4.908373 10.601513 4.392300 42 H 7.014018 5.981922 8.265829 14.819541 6.933759 43 H 6.649481 5.951451 7.426411 14.619588 6.870487 44 H 3.259904 3.972066 4.056101 10.893667 4.124779 45 H 2.518595 4.198820 2.740972 9.136068 3.755715 46 H 5.583567 6.837720 2.961517 9.584264 6.563031 47 H 6.612394 7.834052 3.474207 10.542289 7.678917 48 H 6.031917 6.810610 4.159315 11.274618 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742929 2.545998 1.563065 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410383 2.952545 2.505984 1.501772 2.481234 17 C 7.157789 4.731250 4.782367 3.914766 4.693069 18 C 6.607507 4.329356 4.228263 3.662575 4.347081 19 C 10.255312 8.881933 8.854906 8.891196 9.230879 20 C 7.302616 5.296239 5.227623 4.916970 5.465820 21 C 8.277827 6.320326 6.464070 6.130414 6.765715 22 C 9.145687 7.396449 7.525169 7.324782 7.873890 23 C 9.144775 7.595418 7.558364 7.516200 7.905345 24 C 8.270936 6.769317 6.535590 6.570652 6.833238 25 C 7.307323 5.578834 5.286439 5.210643 5.525610 26 C 3.187483 2.502485 1.520228 2.534754 3.002501 27 C 3.545126 3.557050 2.528891 3.632018 3.689357 28 C 4.178251 4.690030 3.804089 4.784897 4.700315 29 C 4.499374 5.047049 4.346427 5.135891 5.141425 30 C 4.216912 4.365987 3.844300 4.425987 4.669968 31 C 3.567981 3.092200 2.557179 3.118706 3.627762 32 H 3.129982 4.451031 5.157889 6.590125 7.546892 33 H 1.080694 2.850102 3.517552 4.804595 5.818215 34 H 4.332327 2.655347 1.921438 2.481889 3.060535 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077282 5.684913 5.841266 4.953399 5.698788 37 H 8.520542 6.465046 6.754748 6.299444 7.054211 38 H 9.978364 8.251584 8.485384 8.259172 8.860077 39 H 8.524617 7.238964 6.883339 7.046528 7.167097 40 H 6.771482 5.112160 4.579700 4.582260 4.737732 41 H 3.838559 3.799116 2.721612 3.875422 3.839126 42 H 5.323760 6.092048 5.430716 6.189906 6.113282 43 H 4.887073 5.048849 4.694347 5.099589 5.383616 44 H 2.735374 1.090693 2.193077 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749840 4.184983 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507865 2.173174 1.093052 48 H 5.768966 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032710 2.500882 3.717197 1.402933 22 C 5.972017 4.410611 3.771938 2.451386 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760214 2.481729 3.718163 1.402675 26 C 3.850568 6.217693 5.717801 10.209228 6.708568 27 C 4.869854 7.216867 6.520712 10.430584 7.315171 28 C 6.130309 8.517754 7.879993 11.763738 8.699987 29 C 6.577019 8.976496 8.526251 12.819069 9.499195 30 C 5.863993 8.199386 7.934067 12.647957 9.046599 31 C 4.512834 6.827467 6.574174 11.411025 7.713876 32 H 6.739373 7.894318 6.994671 8.745316 7.059642 33 H 5.679148 7.568729 7.151871 11.172776 7.997378 34 H 2.424750 4.144305 3.120731 7.025997 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824655 2.747346 2.727752 4.584867 2.162750 38 H 6.863154 5.078819 4.648896 2.671866 3.409190 39 H 6.174699 5.882291 4.631281 2.673336 3.409523 40 H 3.765051 4.026052 2.680510 4.594612 2.152365 41 H 4.890857 7.114603 6.242680 9.660333 6.848279 42 H 7.645019 10.048102 9.606400 13.834813 10.572077 43 H 6.508521 8.761327 8.637669 13.546557 9.826084 44 H 3.365434 5.085543 4.956775 9.801678 6.065380 45 H 2.553876 3.867085 3.481361 8.045464 4.411942 46 H 2.756372 4.800556 4.171950 8.521969 5.053764 47 H 2.703924 4.534179 4.422464 9.434053 5.598216 48 H 3.435145 5.727660 5.398548 10.192764 6.505014 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970801 9.003479 8.954986 7.855390 6.654570 27 C 8.633079 9.528071 9.278426 8.067599 6.997932 28 C 10.019401 10.912671 10.638101 9.406794 8.363907 29 C 10.783252 11.777622 11.630054 10.452822 9.326666 30 C 10.267825 11.365261 11.381504 10.296966 9.078102 31 C 8.911579 10.035408 10.113938 9.080396 7.826855 32 H 7.815054 8.242715 7.965901 7.218355 6.735185 33 H 9.003861 9.957553 10.011635 9.117054 8.071505 34 H 5.037929 5.927040 5.773605 4.665931 3.477649 35 H 6.797534 8.063918 8.384376 7.524866 6.151451 36 H 2.939953 4.261261 5.278524 5.289158 4.289492 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182400 8.961113 8.579665 7.317735 6.351695 42 H 11.861987 12.843996 12.667139 11.470227 10.367487 43 H 11.001622 12.151918 12.251218 11.211996 9.959642 44 H 7.011086 8.165906 8.486416 7.727006 6.498535 45 H 5.331044 6.429769 6.739300 6.040857 4.858958 46 H 6.418156 7.396991 7.259366 6.092527 4.865245 47 H 6.812542 7.961427 8.093356 7.110586 5.799043 48 H 7.820032 8.912547 8.891837 7.767247 6.490873 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434328 6.219974 7.009769 7.080844 33 H 3.016655 3.475620 3.844162 3.842932 3.421601 34 H 3.193085 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046644 5.007828 5.060247 4.100073 36 H 7.271957 8.292413 9.588926 10.018012 9.196489 37 H 8.273462 9.077561 10.450615 11.100106 10.459779 38 H 9.979039 10.546956 11.932401 12.768475 12.311808 39 H 8.082380 8.108482 9.392265 10.531056 10.517859 40 H 5.845003 6.075977 7.420114 8.429782 8.270146 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950044 4.022319 45 H 3.452970 4.466232 5.684618 6.107066 5.411057 46 H 3.330415 3.686625 4.788996 5.494754 5.261220 47 H 4.010462 4.750092 5.682116 6.005815 5.437562 48 H 2.665608 3.207446 3.968763 4.287148 3.890900 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974843 4.161635 0.000000 34 H 4.429262 4.948031 4.905837 0.000000 35 H 2.820245 7.100361 4.729304 3.486570 0.000000 36 H 7.826262 8.696705 8.495397 5.183622 5.218129 37 H 9.080053 8.276713 9.182706 5.566884 6.814259 38 H 10.967379 8.990361 10.795895 6.949327 8.936983 39 H 9.379694 7.271953 9.393579 4.964556 8.061604 40 H 7.076875 6.391803 7.492018 2.708559 5.603823 41 H 3.371056 5.069997 4.050930 3.173844 4.530285 42 H 3.392062 7.770698 4.605261 6.933631 6.069754 43 H 2.137511 7.887341 3.957581 6.553600 4.570694 44 H 2.790853 5.162017 2.696441 3.638413 2.573030 45 H 4.093714 4.605174 3.798238 2.549037 3.051989 46 H 4.262052 7.297024 6.143946 2.625835 3.063587 47 H 4.436292 8.521725 6.748868 3.875793 2.519325 48 H 3.083323 7.767561 5.618446 3.725691 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325197 0.000000 38 H 4.727641 2.463699 0.000000 39 H 6.303100 4.962987 4.305984 0.000000 40 H 4.755960 4.301209 4.962263 2.478831 0.000000 41 H 8.189815 8.738300 10.001017 7.256673 5.387763 42 H 11.086181 12.184651 13.839250 11.506439 9.451089 43 H 9.709751 11.110132 13.067607 11.484883 9.192054 44 H 5.972036 7.013540 8.967421 8.253047 6.073526 45 H 4.766392 5.423607 7.242312 6.626311 4.570915 46 H 5.816776 6.864185 8.428457 6.312143 3.970651 47 H 5.434113 7.013599 8.902061 7.516057 5.117423 48 H 6.732823 8.113099 9.909844 8.021491 5.637000 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946333 4.501834 0.000000 45 H 4.540994 7.162565 6.063694 1.773791 0.000000 46 H 3.524717 6.459272 6.096523 4.759947 4.396382 47 H 4.917927 6.929743 6.018898 4.919120 4.841877 48 H 3.562170 5.192639 4.591940 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753676111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209792456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000030 -0.000011 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3078 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000199 -0.000003303 -0.000002173 2 9 -0.000000342 -0.000001568 -0.000000981 3 9 0.000002472 0.000003114 0.000001411 4 8 0.000000700 0.000000846 0.000000238 5 7 -0.000002166 0.000001058 0.000000897 6 7 -0.000002286 0.000001546 0.000001653 7 7 -0.000003075 0.000002650 0.000002504 8 7 0.000000317 -0.000000935 -0.000000758 9 7 -0.000000120 0.000001737 0.000001077 10 6 -0.000002748 0.000002128 0.000002272 11 6 -0.000002509 0.000001037 0.000001482 12 6 -0.000001644 -0.000000638 0.000000073 13 6 0.000000293 0.000000104 -0.000000172 14 6 0.000000808 -0.000001455 -0.000000966 15 6 0.000002553 -0.000000977 -0.000001229 16 6 0.000000415 -0.000001706 -0.000001342 17 6 -0.000000552 -0.000002780 -0.000001866 18 6 0.000000029 -0.000001702 -0.000001041 19 6 -0.000000011 0.000001073 0.000000799 20 6 0.000000003 -0.000000952 -0.000000467 21 6 -0.000000873 -0.000001374 -0.000000866 22 6 -0.000000634 -0.000000823 -0.000000356 23 6 -0.000000237 0.000000529 0.000000308 24 6 0.000000699 0.000000932 0.000000487 25 6 0.000000739 0.000000220 0.000000061 26 6 0.000000568 0.000000352 0.000000100 27 6 0.000001414 0.000001561 0.000000648 28 6 0.000001534 0.000001942 0.000001151 29 6 0.000001402 0.000001268 0.000000384 30 6 0.000000647 0.000000033 -0.000000135 31 6 0.000000100 -0.000000361 -0.000000111 32 1 -0.000003177 0.000003237 0.000002916 33 1 -0.000002347 0.000000889 0.000001199 34 1 0.000000552 0.000000457 0.000000325 35 1 0.000000391 -0.000001991 -0.000001457 36 1 -0.000000773 -0.000003582 -0.000002136 37 1 -0.000001524 -0.000002274 -0.000001155 38 1 -0.000001486 -0.000001110 -0.000000382 39 1 0.000001340 0.000001829 0.000000911 40 1 0.000001342 0.000000630 0.000000077 41 1 0.000001599 0.000002164 0.000001004 42 1 0.000001591 0.000001605 0.000000676 43 1 0.000000275 -0.000000557 -0.000000470 44 1 -0.000001935 -0.000001007 -0.000000310 45 1 -0.000001823 -0.000000683 0.000000028 46 1 0.000002897 -0.000000346 -0.000000976 47 1 0.000002933 -0.000001970 -0.000002049 48 1 0.000002849 -0.000000846 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001481 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 0.000000065 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= -5.87D-11 DEPred=-1.75D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00251 0.00313 0.00348 0.00448 0.00840 Eigenvalues --- 0.00895 0.01056 0.01404 0.01541 0.01649 Eigenvalues --- 0.01806 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02240 0.02243 0.02266 0.02284 0.02433 Eigenvalues --- 0.02486 0.02548 0.03085 0.03309 0.04518 Eigenvalues --- 0.04809 0.04833 0.05173 0.05502 0.05540 Eigenvalues --- 0.05645 0.06007 0.06308 0.06644 0.06873 Eigenvalues --- 0.07605 0.08411 0.08465 0.09452 0.12516 Eigenvalues --- 0.14928 0.15665 0.15727 0.15897 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16040 0.16153 0.16837 0.18410 Eigenvalues --- 0.19293 0.19436 0.20887 0.22053 0.22142 Eigenvalues --- 0.22673 0.22973 0.23437 0.23624 0.23949 Eigenvalues --- 0.24327 0.24680 0.24887 0.24991 0.25029 Eigenvalues --- 0.25098 0.25385 0.25846 0.25986 0.27084 Eigenvalues --- 0.28314 0.29373 0.30233 0.30389 0.30951 Eigenvalues --- 0.31599 0.33316 0.34423 0.34466 0.34535 Eigenvalues --- 0.34678 0.34750 0.34974 0.35046 0.35309 Eigenvalues --- 0.35360 0.35391 0.35412 0.35430 0.35491 Eigenvalues --- 0.35772 0.35933 0.36110 0.36499 0.37013 Eigenvalues --- 0.40447 0.41167 0.41964 0.42022 0.42313 Eigenvalues --- 0.43152 0.43732 0.45379 0.45770 0.46325 Eigenvalues --- 0.46498 0.46928 0.47023 0.47299 0.47415 Eigenvalues --- 0.47818 0.47882 0.49038 0.50793 0.52227 Eigenvalues --- 0.52573 0.53753 0.54323 0.55768 0.59343 Eigenvalues --- 0.64205 0.67534 1.26930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-8.29344678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50616468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.923573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700012 2 9 0 -2.025398 10.793234 2.825096 3 9 0 2.451672 9.492860 0.044066 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086021 11.149278 5.102095 6 7 0 2.097040 10.862111 5.947816 7 7 0 2.723921 12.460372 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815122 4.275752 11.919163 10 6 0 3.051921 11.675319 5.531691 11 6 0 1.478418 12.094220 4.228385 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442897 16 6 0 -1.517967 7.870657 5.795368 17 6 0 -2.201396 7.295549 8.057924 18 6 0 -0.887281 7.037198 7.762375 19 6 0 3.017747 4.747218 11.215794 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423711 10.051641 22 6 0 0.858297 5.861487 10.892578 23 6 0 2.036639 5.325512 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298012 5.921770 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610024 0.125278 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143190 32 1 0 4.018655 11.706876 6.015546 33 1 0 0.832299 12.479284 3.452398 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739349 7.102439 8.975452 37 1 0 -0.985505 6.858439 10.482489 38 1 0 0.698654 5.841869 11.965735 39 1 0 3.168187 4.945512 8.554071 40 1 0 1.458380 5.944523 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969066 -0.887536 43 1 0 -1.546209 11.552201 0.428221 44 1 0 -0.971804 11.058743 4.865906 45 1 0 -0.284879 10.075109 6.172404 46 1 0 -0.491636 6.482793 3.646401 47 1 0 -2.267366 6.486081 3.597057 48 1 0 -1.343683 7.408174 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409642 3.872005 5.494760 2.820821 0.000000 6 N 5.900387 5.172100 6.070821 3.049360 1.349025 7 N 7.599716 5.296339 5.338196 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042053 8.930291 10.058120 10 C 7.183440 5.820902 5.936114 3.981189 2.079912 11 C 6.562090 3.992306 5.022233 3.733604 1.345459 12 C 4.052525 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033850 5.280172 19 C 8.185550 11.506147 12.151093 7.896968 9.060643 20 C 3.980606 7.581417 9.433487 4.692536 5.971660 21 C 4.701471 8.664032 10.771540 6.005363 6.943312 22 C 6.076017 9.885448 11.550581 6.884259 7.844889 23 C 6.760731 10.151467 11.126325 6.686704 7.898274 24 C 6.290505 9.250266 9.836086 5.538530 7.058398 25 C 4.973170 7.935838 8.919435 4.408858 6.047632 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972923 6.895237 6.558649 4.701458 3.121802 33 H 6.741802 3.376789 4.812258 4.220655 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671774 11.301107 6.508264 7.186874 38 H 6.778390 10.746523 12.590830 7.903386 8.684941 39 H 7.116039 9.694861 9.675327 5.733499 7.398532 40 H 4.910516 7.321676 7.927385 3.573673 5.574358 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116284 2.312026 6.117379 3.363946 2.073312 45 H 3.467052 3.840518 6.736783 2.723479 2.044203 46 H 4.223232 4.648318 5.540792 2.597672 5.136548 47 H 3.519795 4.382469 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406964 6.369993 0.000000 9 N 9.054774 11.118589 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609530 11.213238 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464170 13 C 3.271241 4.338222 2.938145 9.937354 4.232990 14 C 4.594969 5.837582 2.467947 10.021575 5.686650 15 C 5.701330 6.828678 3.158157 10.330160 6.702250 16 C 4.694710 6.388079 1.303779 8.880656 5.952214 17 C 5.970719 7.986571 2.304866 7.760595 7.291199 18 C 5.179648 7.298707 1.376074 6.856900 6.481160 19 C 8.123497 10.249067 6.472282 1.163106 8.961516 20 C 5.543229 7.773828 2.454793 5.390105 6.759360 21 C 6.428017 8.687581 3.724284 4.831489 7.607530 22 C 7.140826 9.393397 4.867667 3.508739 8.206810 23 C 7.074992 9.270482 5.075588 2.592414 8.036630 24 C 6.278100 8.416238 4.238683 3.510313 7.233349 25 C 5.461846 7.628929 2.857962 4.833287 6.554372 26 C 3.973120 4.237705 4.397290 11.261238 4.555877 27 C 4.306020 4.256421 5.162085 11.415145 4.607960 28 C 5.374664 4.788533 6.517170 12.725479 5.426383 29 C 6.075601 5.274465 7.189313 13.820898 6.123895 30 C 5.844857 5.255014 6.664906 13.702742 6.084058 31 C 4.863499 4.757728 5.332414 12.488344 5.351298 32 H 2.100195 2.150191 6.305856 9.492931 1.081520 33 H 3.231397 2.149503 6.096889 12.160645 3.145877 34 H 3.215207 4.952793 1.886205 8.089021 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833181 8.878412 3.348575 7.721184 8.143066 37 H 6.789310 9.014133 4.065519 5.637404 8.000846 38 H 7.960758 10.200308 5.828468 3.488161 8.997995 39 H 6.553325 8.563005 4.881171 3.491554 7.378252 40 H 5.082746 7.125017 2.510179 5.649857 6.142186 41 H 4.087117 4.311845 4.908375 10.601511 4.392285 42 H 7.013994 5.981908 8.265830 14.819540 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136072 3.755719 46 H 5.583563 6.837736 2.961508 9.584248 6.563036 47 H 6.612393 7.834060 3.474205 10.542280 7.678920 48 H 6.031908 6.810616 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347081 19 C 10.255333 8.881936 8.854906 8.891194 9.230868 20 C 7.302620 5.296235 5.227620 4.916969 5.465817 21 C 8.277782 6.320286 6.464046 6.130406 6.765717 22 C 9.145653 7.396418 7.525149 7.324775 7.873889 23 C 9.144791 7.595419 7.558363 7.516197 7.905336 24 C 8.271002 6.769351 6.535609 6.570655 6.833222 25 C 7.307388 5.578871 5.286462 5.210647 5.525594 26 C 3.187489 2.502483 1.520228 2.534755 3.002505 27 C 3.545134 3.557046 2.528891 3.632022 3.689366 28 C 4.178254 4.690025 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546892 33 H 1.080694 2.850100 3.517564 4.804600 5.818229 34 H 4.332345 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077257 5.684892 5.841258 4.953400 5.698798 37 H 8.520454 6.464975 6.754705 6.299429 7.054218 38 H 9.978302 8.251535 8.485353 8.259161 8.860080 39 H 8.524723 7.239024 6.883375 7.046536 7.167075 40 H 6.771595 5.112232 4.579748 4.582270 4.737705 41 H 3.838571 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189909 6.113292 43 H 4.887064 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526248 12.819068 9.499193 30 C 5.863992 8.199380 7.934063 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739379 7.894312 6.994678 8.745354 7.059658 33 H 5.679145 7.568705 7.151864 11.172794 7.997379 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606398 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365425 5.085520 4.956763 9.801680 6.065374 45 H 2.553873 3.867064 3.481351 8.045468 4.411937 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703928 4.534196 4.422470 9.434046 5.598217 48 H 3.435145 5.727667 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970777 9.003459 8.954985 7.855410 6.654592 27 C 8.633056 9.528051 9.278425 8.067620 6.997956 28 C 10.019378 10.912650 10.638100 9.406814 8.363929 29 C 10.783229 11.777601 11.630053 10.452842 9.326687 30 C 10.267801 11.365241 11.381502 10.296985 9.078122 31 C 8.911555 10.035388 10.113937 9.080414 7.826875 32 H 7.815015 8.242686 7.965934 7.218449 6.735274 33 H 9.003816 9.957519 10.011648 9.117113 8.071563 34 H 5.037906 5.927022 5.773603 4.665951 3.477674 35 H 6.797526 8.063912 8.384376 7.524871 6.151458 36 H 2.939961 4.261266 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579664 7.317757 6.351720 42 H 11.861964 12.843975 12.667138 11.470247 10.367509 43 H 11.001598 12.151898 12.251217 11.212014 9.959661 44 H 7.011046 8.165875 8.486416 7.727037 6.498567 45 H 5.331001 6.429736 6.739301 6.040892 4.858998 46 H 6.418156 7.396987 7.259353 6.092504 4.865222 47 H 6.812559 7.961439 8.093350 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009741 7.080824 33 H 3.016672 3.475644 3.844183 3.842945 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588924 10.018009 9.196483 37 H 8.273420 9.077520 10.450574 11.100064 10.459736 38 H 9.979008 10.546924 11.932368 12.768441 12.311776 39 H 8.082417 8.108522 9.392304 10.531094 10.517894 40 H 5.845048 6.076026 7.420161 8.429825 8.270186 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950040 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948043 4.905857 0.000000 35 H 2.820244 7.100362 4.729302 3.486572 0.000000 36 H 7.826254 8.696694 8.495366 5.183617 5.218130 37 H 9.080011 8.276626 9.182618 5.566847 6.814244 38 H 10.967347 8.990298 10.795834 6.949300 8.936973 39 H 9.379728 7.272100 9.393676 4.964590 8.061614 40 H 7.076914 6.391947 7.492121 2.708618 5.603834 41 H 3.371056 5.069976 4.050957 3.173844 4.530288 42 H 3.392062 7.770666 4.605272 6.933632 6.069755 43 H 2.137511 7.887321 3.957579 6.553600 4.570693 44 H 2.790851 5.162017 2.696429 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549039 3.051993 46 H 4.262058 7.297028 6.143968 2.625829 3.063587 47 H 4.436293 8.521728 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618461 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738261 10.000985 7.256714 5.387817 42 H 11.086178 12.184609 13.839217 11.506477 9.451131 43 H 9.709744 11.110090 13.067575 11.484916 9.192091 44 H 5.972012 7.013469 8.967372 8.253101 6.073589 45 H 4.766368 5.423530 7.242261 6.626370 4.570989 46 H 5.816783 6.864191 8.428458 6.312113 3.970614 47 H 5.434134 7.013629 8.902082 7.516021 5.117378 48 H 6.732833 8.113101 9.909843 8.021470 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755747447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211863621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000034 0.000012 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1355 726. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000444 -0.000003245 -0.000002019 2 9 -0.000000494 -0.000001509 -0.000000915 3 9 0.000002429 0.000003095 0.000001471 4 8 0.000000737 0.000000861 0.000000455 5 7 -0.000002087 0.000000556 0.000001338 6 7 -0.000002559 0.000001619 0.000001406 7 7 -0.000002575 0.000002394 0.000002266 8 7 0.000000341 -0.000000999 -0.000000812 9 7 -0.000000049 0.000001676 0.000001146 10 6 -0.000003027 0.000002416 0.000002390 11 6 -0.000002693 0.000001196 0.000001533 12 6 -0.000001328 -0.000000232 0.000000123 13 6 0.000000031 -0.000000116 -0.000000093 14 6 0.000000897 -0.000001224 -0.000001190 15 6 0.000002470 -0.000001101 -0.000001374 16 6 0.000000715 -0.000001910 -0.000001064 17 6 -0.000000460 -0.000002904 -0.000001760 18 6 -0.000000001 -0.000001518 -0.000001295 19 6 -0.000000266 0.000001257 0.000000584 20 6 -0.000000099 -0.000000909 -0.000000638 21 6 -0.000000867 -0.000001463 -0.000000605 22 6 -0.000000817 -0.000000800 -0.000000324 23 6 0.000000112 0.000000339 0.000000386 24 6 0.000000758 0.000000947 0.000000631 25 6 0.000000780 0.000000302 -0.000000068 26 6 0.000000600 0.000000319 0.000000114 27 6 0.000001328 0.000001511 0.000000755 28 6 0.000001623 0.000002032 0.000000822 29 6 0.000001305 0.000001233 0.000000519 30 6 0.000000588 0.000000032 -0.000000061 31 6 0.000000313 -0.000000347 -0.000000448 32 1 -0.000003190 0.000003196 0.000002922 33 1 -0.000002398 0.000000983 0.000001099 34 1 0.000000563 0.000000519 0.000000125 35 1 0.000000419 -0.000002024 -0.000001450 36 1 -0.000000883 -0.000003539 -0.000002178 37 1 -0.000001527 -0.000002364 -0.000001167 38 1 -0.000001528 -0.000001149 -0.000000416 39 1 0.000001346 0.000001909 0.000000882 40 1 0.000001373 0.000000675 0.000000125 41 1 0.000001643 0.000002123 0.000001034 42 1 0.000001615 0.000001594 0.000000669 43 1 0.000000314 -0.000000572 -0.000000441 44 1 -0.000001930 -0.000001052 -0.000000171 45 1 -0.000001816 -0.000000732 -0.000000087 46 1 0.000002941 -0.000000331 -0.000000942 47 1 0.000002955 -0.000001919 -0.000002010 48 1 0.000002843 -0.000000822 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001483 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 0.000000068 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 58 DE= 3.05D-11 DEPred=-2.92D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00270 0.00332 0.00410 0.00845 Eigenvalues --- 0.00908 0.01083 0.01405 0.01555 0.01650 Eigenvalues --- 0.01807 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02238 0.02243 0.02269 0.02286 0.02437 Eigenvalues --- 0.02486 0.02546 0.03083 0.03308 0.04525 Eigenvalues --- 0.04778 0.04829 0.05169 0.05510 0.05549 Eigenvalues --- 0.05645 0.06011 0.06251 0.06661 0.06886 Eigenvalues --- 0.07805 0.08408 0.08494 0.09460 0.12555 Eigenvalues --- 0.15082 0.15708 0.15768 0.15905 0.15998 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16015 Eigenvalues --- 0.16029 0.16043 0.16159 0.16891 0.18418 Eigenvalues --- 0.19350 0.19454 0.20756 0.22053 0.22158 Eigenvalues --- 0.22634 0.22980 0.23452 0.23624 0.23957 Eigenvalues --- 0.24353 0.24682 0.24914 0.24998 0.25027 Eigenvalues --- 0.25097 0.25404 0.25850 0.25990 0.27139 Eigenvalues --- 0.28446 0.29390 0.30240 0.30439 0.30915 Eigenvalues --- 0.31773 0.33319 0.34439 0.34466 0.34539 Eigenvalues --- 0.34671 0.34780 0.34984 0.35061 0.35314 Eigenvalues --- 0.35361 0.35392 0.35415 0.35433 0.35490 Eigenvalues --- 0.35785 0.35937 0.36140 0.36497 0.37013 Eigenvalues --- 0.40377 0.41094 0.41997 0.42054 0.42316 Eigenvalues --- 0.43162 0.43792 0.45380 0.45851 0.46391 Eigenvalues --- 0.46570 0.46929 0.47038 0.47321 0.47434 Eigenvalues --- 0.47828 0.47894 0.49224 0.50857 0.52142 Eigenvalues --- 0.52678 0.53764 0.54342 0.55845 0.59367 Eigenvalues --- 0.64465 0.67612 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.01579861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47627 0.52373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 -0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 -0.00000 0.00000 2.56328 R4 2.54194 0.00000 -0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 -0.00000 0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 -0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 0.00000 2.54255 R9 2.72393 -0.00000 -0.00000 0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 -0.00000 0.00000 -0.00000 2.56653 R12 2.49645 0.00000 -0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 -0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 0.00000 2.19795 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 -0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 -0.00000 0.00000 2.93726 R19 2.06111 -0.00000 -0.00000 0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 -0.00000 0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 -0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 -0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 -0.00000 0.00000 2.06415 R27 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 -0.00000 0.00000 -0.00000 2.04278 R31 2.77205 0.00000 -0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 -0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 -0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 -0.00000 0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 0.00000 2.65091 R38 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 -0.00000 0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 -0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R47 2.62278 -0.00000 -0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 -0.00000 0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 -0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 -0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 -0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 -0.00000 0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 0.00000 2.25341 A6 1.78558 0.00000 -0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 -0.00000 0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 0.00000 2.15044 A12 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 -0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 -0.00000 0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 -0.00000 0.00000 1.90495 A17 1.86435 0.00000 -0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A19 1.91805 0.00000 -0.00000 0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 -0.00000 0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 -0.00000 0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 0.00000 1.93015 A23 1.87241 0.00000 -0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 0.00000 1.90169 A26 1.93002 -0.00000 -0.00000 0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 -0.00000 0.00000 1.91437 A29 1.88999 0.00000 -0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 -0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 -0.00000 0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 -0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 -0.00000 0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 -0.00000 0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 -0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 -0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 -0.00000 0.00000 1.89287 A39 1.98170 0.00000 -0.00000 0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 -0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 -0.00000 0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 -0.00000 0.00000 2.24732 A45 1.99043 0.00000 -0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 -0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 -0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 -0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 -0.00000 0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 -0.00000 0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 0.00000 2.09441 A59 2.09625 0.00000 -0.00000 0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 -0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 -0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 0.00000 2.09954 A67 2.13694 0.00000 -0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 -0.00000 0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 -0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 -0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 -0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 -0.00000 0.00000 2.07682 A74 2.13496 -0.00000 -0.00000 0.00000 0.00000 2.13496 A75 2.06392 0.00000 0.00000 -0.00000 0.00000 2.06392 A76 2.09915 -0.00000 -0.00000 0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 -0.00000 0.00000 2.12011 A78 2.08209 0.00000 -0.00000 0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 0.00000 2.08122 A81 2.08370 0.00000 -0.00000 0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 -0.00000 0.00000 2.14539 A84 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 -0.00000 0.00000 3.14285 D1 0.00040 -0.00000 -0.00000 0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D3 0.00769 0.00000 0.00000 -0.00000 0.00000 0.00770 D4 -3.10886 0.00000 -0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 -0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 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0.00024 D115 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 -0.00000 0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 -0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 -0.00000 0.00000 -0.00966 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 0.000021 0.000004 NO Predicted change in Energy=-2.908251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979331 6.700012 2 9 0 -2.025396 10.793242 2.825097 3 9 0 2.451661 9.492845 0.044059 4 8 0 1.048677 8.394974 4.494278 5 7 0 1.086028 11.149275 5.102096 6 7 0 2.097042 10.862107 5.947822 7 7 0 2.723941 12.460352 4.473068 8 7 0 -0.528070 7.361689 6.474257 9 7 0 3.815128 4.275765 11.919166 10 6 0 3.051931 11.675304 5.531695 11 6 0 1.478435 12.094208 4.228380 12 6 0 -0.145745 10.401605 5.140512 13 6 0 -0.086174 9.166725 4.198456 14 6 0 -1.387629 8.317743 4.367628 15 6 0 -1.372946 7.095182 3.442899 16 6 0 -1.517968 7.870662 5.795370 17 6 0 -2.201400 7.295542 8.057923 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017752 4.747229 11.215795 20 6 0 0.113349 6.455742 8.663743 21 6 0 -0.088984 6.423679 10.051638 22 6 0 0.858282 5.861458 10.892576 23 6 0 2.036642 5.325520 10.352126 24 6 0 2.254667 5.360351 8.967736 25 6 0 1.298029 5.921807 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331175 2.025183 28 6 0 1.340229 9.811702 0.731402 29 6 0 0.380224 10.610018 0.125275 30 6 0 -0.763065 10.931694 0.851018 31 6 0 -0.904335 10.449556 2.143190 32 1 0 4.018663 11.706858 6.015554 33 1 0 0.832323 12.479271 3.452388 34 1 0 0.863560 7.954279 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739354 7.102428 8.975449 37 1 0 -0.985536 6.858378 10.482485 38 1 0 0.698626 5.841815 11.965730 39 1 0 3.168220 4.945580 8.554078 40 1 0 1.458410 5.944584 7.063055 41 1 0 1.968570 8.716725 2.471408 42 1 0 0.527753 10.969058 -0.887541 43 1 0 -1.546210 11.552204 0.428220 44 1 0 -0.971797 11.058751 4.865905 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491645 6.482799 3.646398 47 1 0 -2.267375 6.486089 3.597061 48 1 0 -1.343695 7.408182 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872008 5.494766 2.820818 0.000000 6 N 5.900392 5.172103 6.070836 3.049361 1.349025 7 N 7.599726 5.296345 5.338198 4.397074 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339810 9 N 9.345939 12.621066 13.042052 8.930291 10.058110 10 C 7.183446 5.820907 5.936127 3.981184 2.079912 11 C 6.562103 3.992312 5.022231 3.733594 1.345459 12 C 4.052536 3.007925 5.791908 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900362 2.440818 3.830926 15 C 3.744944 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243906 17 C 1.715453 6.296614 9.523715 4.946850 5.864756 18 C 2.542175 6.307130 8.760775 4.033852 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060633 20 C 3.980607 7.581420 9.433486 4.692537 5.971658 21 C 4.701471 8.664044 10.771551 6.005375 6.943334 22 C 6.076017 9.885459 11.550591 6.884270 7.844905 23 C 6.760733 10.151468 11.126324 6.686704 7.898266 24 C 6.290507 9.250257 9.836073 5.538518 7.058367 25 C 4.973173 7.935830 8.919422 4.408844 6.047601 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921914 2.347262 3.613300 4.794862 4.640921 31 C 5.589405 1.356428 4.072390 3.682822 3.634044 32 H 7.972926 6.895242 6.558666 4.701454 3.121802 33 H 6.741817 3.376795 4.812246 4.220643 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783317 37 H 4.427793 8.671796 11.301128 6.508286 7.186917 38 H 6.778389 10.746539 12.590846 7.903402 8.684970 39 H 7.116041 9.694845 9.675304 5.733477 7.398482 40 H 4.910520 7.321658 7.927359 3.573642 5.574302 41 H 6.562864 4.515394 2.593793 2.245379 3.690081 42 H 8.884021 4.509231 2.597788 5.988426 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379232 44 H 4.116299 2.312026 6.117380 3.363946 2.073313 45 H 3.467062 3.840516 6.736786 2.723480 2.044203 46 H 4.223227 4.648317 5.540783 2.597673 5.136547 47 H 3.519784 4.382471 6.628251 3.930017 5.937655 48 H 4.645530 3.479584 4.927678 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406957 6.369984 0.000000 9 N 9.054759 11.118566 7.617960 0.000000 10 C 1.321463 1.358149 5.684374 9.804868 0.000000 11 C 2.203912 1.321067 5.609524 11.213223 2.085665 12 C 2.427737 3.594304 3.341577 9.958141 3.464169 13 C 3.271243 4.338218 2.938145 9.937354 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686647 15 C 5.701331 6.828673 3.158160 10.330166 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970721 7.986578 2.304866 7.760596 7.291202 18 C 5.179646 7.298704 1.376074 6.856900 6.481155 19 C 8.123483 10.249047 6.472282 1.163106 8.961495 20 C 5.543222 7.773821 2.454793 5.390105 6.759350 21 C 6.428037 8.687601 3.724287 4.831489 7.607549 22 C 7.140840 9.393410 4.867669 3.508739 8.206823 23 C 7.074979 9.270465 5.075589 2.592414 8.036611 24 C 6.278061 8.416191 4.238681 3.510313 7.233301 25 C 5.461806 7.628884 2.857959 4.833288 6.554326 26 C 3.973127 4.237705 4.397290 11.261237 4.555882 27 C 4.306032 4.256420 5.162084 11.415144 4.607968 28 C 5.374678 4.788536 6.517169 12.725478 5.426395 29 C 6.075613 5.274472 7.189313 13.820897 6.123907 30 C 5.844867 5.255022 6.664906 13.702742 6.084068 31 C 4.863506 4.757733 5.332415 12.488344 5.351305 32 H 2.100195 2.150191 6.305845 9.492902 1.081520 33 H 3.231397 2.149503 6.096885 12.160632 3.145877 34 H 3.215203 4.952781 1.886204 8.089021 4.320762 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833186 8.878421 3.348575 7.721187 8.143071 37 H 6.789352 9.014179 4.065525 5.637403 8.000890 38 H 7.960786 10.200339 5.828471 3.488161 8.998025 39 H 6.553265 8.562933 4.881167 3.491555 7.378178 40 H 5.082679 7.124945 2.510174 5.649857 6.142111 41 H 4.087129 4.311841 4.908374 10.601510 4.392291 42 H 7.014007 5.981916 8.265830 14.819539 6.933747 43 H 6.649475 5.951446 7.426411 14.619587 6.870481 44 H 3.259906 3.972063 4.056102 10.893669 4.124779 45 H 2.518598 4.198820 2.740973 9.136070 3.755717 46 H 5.583564 6.837727 2.961513 9.584256 6.563032 47 H 6.612393 7.834056 3.474206 10.542286 7.678918 48 H 6.031912 6.810613 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742932 2.545997 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157778 4.731240 4.782363 3.914766 4.693072 18 C 6.607504 4.329352 4.228260 3.662575 4.347081 19 C 10.255319 8.881934 8.854905 8.891195 9.230874 20 C 7.302616 5.296237 5.227622 4.916970 5.465819 21 C 8.277804 6.320307 6.464058 6.130410 6.765716 22 C 9.145669 7.396434 7.525159 7.324779 7.873889 23 C 9.144780 7.595418 7.558363 7.516199 7.905341 24 C 8.270965 6.769333 6.535599 6.570653 6.833231 25 C 7.307352 5.578852 5.286450 5.210645 5.525603 26 C 3.187486 2.502483 1.520228 2.534755 3.002503 27 C 3.545130 3.557048 2.528891 3.632021 3.689362 28 C 4.178252 4.690027 3.804088 4.784900 4.700321 29 C 4.499373 5.047047 4.346427 5.135893 5.141431 30 C 4.216911 4.365986 3.844300 4.425988 4.669971 31 C 3.567982 3.092199 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804598 5.818223 34 H 4.332335 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520499 6.465013 6.754727 6.299437 7.054215 38 H 9.978332 8.251561 8.485369 8.259167 8.860079 39 H 8.524665 7.238992 6.883356 7.046532 7.167087 40 H 6.771533 5.112194 4.579723 4.582265 4.737720 41 H 3.838564 3.799114 2.721611 3.875424 3.839131 42 H 5.323758 6.092046 5.430716 6.189908 6.113288 43 H 4.887071 5.048848 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816793 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975603 4.208214 2.769952 2.165637 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768970 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708566 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879992 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512833 6.827464 6.574172 11.411024 7.713874 32 H 6.739374 7.894312 6.994670 8.745328 7.059646 33 H 5.679147 7.568717 7.151867 11.172782 7.997378 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611383 2.941646 37 H 4.824650 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026047 2.680509 4.594612 2.152364 41 H 4.890859 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637667 13.546557 9.826083 44 H 3.365430 5.085533 4.956771 9.801679 6.065378 45 H 2.553874 3.867074 3.481356 8.045466 4.411940 46 H 2.756371 4.800559 4.171949 8.521962 5.053761 47 H 2.703926 4.534187 4.422467 9.434050 5.598217 48 H 3.435145 5.727663 5.398548 10.192758 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954985 7.855399 6.654580 27 C 8.633068 9.528061 9.278425 8.067608 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452831 9.326675 30 C 10.267814 11.365251 11.381503 10.296975 9.078111 31 C 8.911568 10.035398 10.113937 9.080404 7.826865 32 H 7.815031 8.242696 7.965911 7.218394 6.735223 33 H 9.003838 9.957535 10.011639 9.117080 8.071532 34 H 5.037918 5.927031 5.773604 4.665940 3.477661 35 H 6.797530 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261263 5.278521 5.289153 4.289486 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861976 12.843986 12.667138 11.470236 10.367497 43 H 11.001611 12.151909 12.251217 11.212004 9.959651 44 H 7.011068 8.165892 8.486416 7.727021 6.498551 45 H 5.331024 6.429754 6.739301 6.040874 4.858978 46 H 6.418156 7.396989 7.259360 6.092516 4.865234 47 H 6.812551 7.961433 8.093354 7.110576 5.799032 48 H 7.820032 8.912545 8.891832 7.767240 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009756 7.080835 33 H 3.016665 3.475632 3.844173 3.842940 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273442 9.077542 10.450595 11.100086 10.459759 38 H 9.979024 10.546940 11.932384 12.768458 12.311793 39 H 8.082397 8.108500 9.392282 10.531074 10.517875 40 H 5.845024 6.076000 7.420136 8.429802 8.270165 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898441 4.950041 4.022317 45 H 3.452970 4.466231 5.684615 6.107065 5.411056 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948034 4.905846 0.000000 35 H 2.820245 7.100361 4.729305 3.486571 0.000000 36 H 7.826259 8.696697 8.495382 5.183619 5.218130 37 H 9.080033 8.276668 9.182664 5.566866 6.814252 38 H 10.967364 8.990326 10.795865 6.949313 8.936978 39 H 9.379709 7.272017 9.393623 4.964572 8.061609 40 H 7.076893 6.391866 7.492066 2.708587 5.603828 41 H 3.371056 5.069984 4.050943 3.173844 4.530287 42 H 3.392062 7.770683 4.605268 6.933632 6.069756 43 H 2.137511 7.887333 3.957583 6.553600 4.570695 44 H 2.790851 5.162017 2.696434 3.638414 2.573029 45 H 4.093714 4.605177 3.798235 2.549039 3.051989 46 H 4.262055 7.297024 6.143958 2.625833 3.063587 47 H 4.436293 8.521725 6.748873 3.875793 2.519324 48 H 3.083325 7.767556 5.618455 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301208 4.962263 2.478832 0.000000 41 H 8.189814 8.738281 10.001001 7.256691 5.387788 42 H 11.086180 12.184631 13.839234 11.506456 9.451108 43 H 9.709748 11.110112 13.067592 11.484898 9.192071 44 H 5.972026 7.013508 8.967399 8.253073 6.073556 45 H 4.766380 5.423571 7.242288 6.626340 4.570951 46 H 5.816779 6.864188 8.428457 6.312129 3.970634 47 H 5.434123 7.013613 8.902071 7.516041 5.117403 48 H 6.732828 8.113100 9.909844 8.021481 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946330 4.501832 0.000000 45 H 4.540992 7.162563 6.063694 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396382 47 H 4.917933 6.929748 6.018900 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755463596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211579863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 2837 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000166 -0.000003288 -0.000002146 2 9 -0.000000454 -0.000001535 -0.000000921 3 9 0.000002379 0.000003128 0.000001490 4 8 0.000000698 0.000000861 0.000000370 5 7 -0.000002191 0.000000867 0.000000913 6 7 -0.000002317 0.000001391 0.000001698 7 7 -0.000003092 0.000002321 0.000002327 8 7 0.000000464 -0.000001010 -0.000000814 9 7 -0.000000023 0.000001665 0.000001167 10 6 -0.000002835 0.000002487 0.000002302 11 6 -0.000002395 0.000001363 0.000001469 12 6 -0.000001558 -0.000000417 0.000000127 13 6 0.000000183 -0.000000108 -0.000000116 14 6 0.000000835 -0.000001329 -0.000001039 15 6 0.000002494 -0.000001071 -0.000001339 16 6 0.000000273 -0.000001674 -0.000001362 17 6 -0.000000461 -0.000002856 -0.000001822 18 6 -0.000000064 -0.000001659 -0.000000892 19 6 -0.000000099 0.000001147 0.000000729 20 6 -0.000000058 -0.000000916 -0.000000620 21 6 -0.000000876 -0.000001397 -0.000000744 22 6 -0.000000848 -0.000000749 -0.000000280 23 6 -0.000000047 0.000000425 0.000000320 24 6 0.000000735 0.000000936 0.000000440 25 6 0.000000730 0.000000259 0.000000014 26 6 0.000000643 0.000000348 0.000000072 27 6 0.000001341 0.000001557 0.000000684 28 6 0.000001670 0.000001958 0.000000933 29 6 0.000001358 0.000001232 0.000000482 30 6 0.000000599 0.000000052 -0.000000132 31 6 0.000000226 -0.000000372 -0.000000273 32 1 -0.000003213 0.000003185 0.000002930 33 1 -0.000002330 0.000000872 0.000001238 34 1 0.000000579 0.000000501 0.000000204 35 1 0.000000432 -0.000002027 -0.000001450 36 1 -0.000000821 -0.000003560 -0.000002166 37 1 -0.000001514 -0.000002297 -0.000001163 38 1 -0.000001491 -0.000001113 -0.000000383 39 1 0.000001351 0.000001840 0.000000894 40 1 0.000001353 0.000000638 0.000000076 41 1 0.000001615 0.000002149 0.000001022 42 1 0.000001609 0.000001602 0.000000666 43 1 0.000000289 -0.000000560 -0.000000454 44 1 -0.000001921 -0.000001040 -0.000000219 45 1 -0.000001824 -0.000000715 0.000000007 46 1 0.000002933 -0.000000341 -0.000000956 47 1 0.000002961 -0.000001923 -0.000002024 48 1 0.000002848 -0.000000826 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001479 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 0.000000030 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= 1.18D-11 DEPred=-2.91D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00250 0.00313 0.00353 0.00449 0.00843 Eigenvalues --- 0.00898 0.01058 0.01411 0.01552 0.01649 Eigenvalues --- 0.01807 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02225 Eigenvalues --- 0.02241 0.02244 0.02271 0.02285 0.02433 Eigenvalues --- 0.02487 0.02554 0.03086 0.03312 0.04519 Eigenvalues --- 0.04808 0.04834 0.05173 0.05506 0.05537 Eigenvalues --- 0.05645 0.06010 0.06293 0.06637 0.06873 Eigenvalues --- 0.07593 0.08414 0.08465 0.09454 0.12500 Eigenvalues --- 0.14862 0.15655 0.15733 0.15900 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16021 0.16037 0.16152 0.16821 0.18418 Eigenvalues --- 0.19295 0.19437 0.20895 0.22053 0.22149 Eigenvalues --- 0.22670 0.22976 0.23438 0.23628 0.23945 Eigenvalues --- 0.24347 0.24680 0.24875 0.24993 0.25029 Eigenvalues --- 0.25098 0.25401 0.25846 0.25980 0.27129 Eigenvalues --- 0.28356 0.29380 0.30237 0.30391 0.30940 Eigenvalues --- 0.31617 0.33318 0.34423 0.34463 0.34534 Eigenvalues --- 0.34680 0.34751 0.34972 0.35052 0.35310 Eigenvalues --- 0.35360 0.35392 0.35411 0.35430 0.35493 Eigenvalues --- 0.35768 0.35932 0.36132 0.36515 0.37013 Eigenvalues --- 0.40408 0.41094 0.41977 0.42051 0.42310 Eigenvalues --- 0.43160 0.43742 0.45379 0.45752 0.46322 Eigenvalues --- 0.46509 0.46927 0.47022 0.47304 0.47418 Eigenvalues --- 0.47836 0.47886 0.49025 0.50798 0.52169 Eigenvalues --- 0.52650 0.53808 0.54326 0.55776 0.59338 Eigenvalues --- 0.64214 0.67549 1.26933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.78021987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50332675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.844610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102094 6 7 0 2.097040 10.862112 5.947815 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275749 11.919162 10 6 0 3.051921 11.675320 5.531689 11 6 0 1.478417 12.094221 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423707 10.051641 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360313 8.967732 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015544 33 1 0 0.832298 12.479284 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985507 6.858433 10.482489 38 1 0 0.698652 5.841863 11.965734 39 1 0 3.168189 4.945516 8.554071 40 1 0 1.458382 5.944528 7.063049 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865907 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070820 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042052 8.930291 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733605 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151091 7.896968 9.060645 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701472 8.664034 10.771541 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844893 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058397 25 C 4.973171 7.935838 8.919433 4.408857 6.047631 26 C 5.252980 2.376876 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558647 4.701458 3.121802 33 H 6.741800 3.376789 4.812258 4.220655 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427795 8.671777 11.301109 6.508266 7.186880 38 H 6.778390 10.746526 12.590831 7.903388 8.684945 39 H 7.116039 9.694860 9.675324 5.733497 7.398529 40 H 4.910516 7.321675 7.927382 3.573670 5.574355 41 H 6.562863 4.515395 2.593793 2.245379 3.690077 42 H 8.884019 4.509231 2.597788 5.988425 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054776 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341578 9.958145 3.464169 13 C 3.271241 4.338221 2.938146 9.937354 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970719 7.986571 2.304866 7.760595 7.291200 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428022 8.687585 3.724285 4.831489 7.607535 22 C 7.140831 9.393401 4.867667 3.508739 8.206815 23 C 7.074994 9.270485 5.075588 2.592414 8.036632 24 C 6.278100 8.416237 4.238682 3.510313 7.233349 25 C 5.461845 7.628928 2.857962 4.833287 6.554371 26 C 3.973120 4.237704 4.397291 11.261238 4.555876 27 C 4.306020 4.256419 5.162085 11.415144 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426381 29 C 6.075600 5.274463 7.189313 13.820897 6.123893 30 C 5.844857 5.255012 6.664907 13.702743 6.084057 31 C 4.863499 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089021 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721185 8.143066 37 H 6.789317 9.014140 4.065520 5.637404 8.000853 38 H 7.960763 10.200315 5.828468 3.488161 8.998002 39 H 6.553323 8.563002 4.881170 3.491554 7.378249 40 H 5.082742 7.125013 2.510178 5.649857 6.142182 41 H 4.087116 4.311844 4.908375 10.601510 4.392284 42 H 7.013993 5.981906 8.265831 14.819539 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755719 46 H 5.583563 6.837735 2.961508 9.584247 6.563035 47 H 6.612393 7.834060 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347081 19 C 10.255335 8.881937 8.854906 8.891193 9.230867 20 C 7.302622 5.296235 5.227621 4.916969 5.465816 21 C 8.277786 6.320289 6.464047 6.130406 6.765717 22 C 9.145657 7.396421 7.525150 7.324776 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769351 6.535609 6.570654 6.833221 25 C 7.307387 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700326 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818228 34 H 4.332346 2.655350 1.921439 2.481889 3.060530 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520460 6.464979 6.754707 6.299430 7.054218 38 H 9.978307 8.251538 8.485355 8.259162 8.860080 39 H 8.524721 7.239022 6.883373 7.046535 7.167074 40 H 6.771591 5.112229 4.579746 4.582269 4.737705 41 H 3.838571 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975611 4.208213 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739379 7.894312 6.994679 8.745358 7.059661 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727751 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365425 5.085519 4.956763 9.801681 6.065374 45 H 2.553873 3.867064 3.481351 8.045468 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053757 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997954 28 C 10.019379 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815020 8.242692 7.965937 7.218449 6.735274 33 H 9.003819 9.957522 10.011650 9.117113 8.071562 34 H 5.037908 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861966 12.843976 12.667138 11.470246 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727036 6.498566 45 H 5.331004 6.429739 6.739302 6.040891 4.858997 46 H 6.418156 7.396986 7.259352 6.092503 4.865222 47 H 6.812558 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891825 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219942 7.009740 7.080822 33 H 3.016672 3.475644 3.844183 3.842945 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077522 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768443 12.311778 39 H 8.082415 8.108519 9.392301 10.531092 10.517892 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948043 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696695 8.495366 5.183617 5.218130 37 H 9.080014 8.276633 9.182624 5.566849 6.814245 38 H 10.967350 8.990305 10.795839 6.949301 8.936974 39 H 9.379726 7.272098 9.393674 4.964589 8.061613 40 H 7.076912 6.391943 7.492117 2.708615 5.603833 41 H 3.371056 5.069974 4.050957 3.173844 4.530288 42 H 3.392062 7.770664 4.605272 6.933632 6.069756 43 H 2.137511 7.887320 3.957578 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573027 45 H 4.093715 4.605179 3.798233 2.549039 3.051993 46 H 4.262058 7.297027 6.143967 2.625829 3.063587 47 H 4.436293 8.521728 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256712 5.387814 42 H 11.086178 12.184612 13.839219 11.506474 9.451128 43 H 9.709744 11.110093 13.067578 11.484915 9.192089 44 H 5.972011 7.013473 8.967376 8.253099 6.073586 45 H 4.766368 5.423535 7.242264 6.626368 4.570986 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516021 5.117379 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540989 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018901 4.919116 4.841879 48 H 3.562176 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755621276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211737451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000321 -0.000003262 -0.000002062 2 9 -0.000000474 -0.000001529 -0.000000896 3 9 0.000002408 0.000003106 0.000001483 4 8 0.000000740 0.000000854 0.000000466 5 7 -0.000002210 0.000000693 0.000001161 6 7 -0.000002434 0.000001511 0.000001553 7 7 -0.000002803 0.000002343 0.000002334 8 7 0.000000449 -0.000000986 -0.000000856 9 7 -0.000000060 0.000001684 0.000001135 10 6 -0.000002925 0.000002484 0.000002304 11 6 -0.000002507 0.000001261 0.000001477 12 6 -0.000001416 -0.000000301 0.000000110 13 6 0.000000061 -0.000000115 -0.000000111 14 6 0.000000885 -0.000001237 -0.000001126 15 6 0.000002471 -0.000001107 -0.000001374 16 6 0.000000477 -0.000001826 -0.000001171 17 6 -0.000000452 -0.000002878 -0.000001811 18 6 -0.000000073 -0.000001595 -0.000001083 19 6 -0.000000076 0.000001140 0.000000752 20 6 -0.000000075 -0.000000904 -0.000000642 21 6 -0.000000867 -0.000001438 -0.000000662 22 6 -0.000000911 -0.000000738 -0.000000285 23 6 0.000000002 0.000000401 0.000000313 24 6 0.000000755 0.000000942 0.000000484 25 6 0.000000749 0.000000291 -0.000000041 26 6 0.000000606 0.000000337 0.000000087 27 6 0.000001327 0.000001530 0.000000728 28 6 0.000001645 0.000002012 0.000000845 29 6 0.000001323 0.000001226 0.000000512 30 6 0.000000594 0.000000040 -0.000000090 31 6 0.000000287 -0.000000357 -0.000000380 32 1 -0.000003205 0.000003183 0.000002933 33 1 -0.000002380 0.000000942 0.000001153 34 1 0.000000582 0.000000504 0.000000152 35 1 0.000000425 -0.000002024 -0.000001453 36 1 -0.000000857 -0.000003540 -0.000002179 37 1 -0.000001516 -0.000002340 -0.000001168 38 1 -0.000001502 -0.000001140 -0.000000388 39 1 0.000001366 0.000001871 0.000000890 40 1 0.000001368 0.000000657 0.000000109 41 1 0.000001634 0.000002132 0.000001029 42 1 0.000001614 0.000001597 0.000000667 43 1 0.000000305 -0.000000568 -0.000000444 44 1 -0.000001932 -0.000001044 -0.000000186 45 1 -0.000001816 -0.000000738 -0.000000054 46 1 0.000002940 -0.000000336 -0.000000947 47 1 0.000002960 -0.000001917 -0.000002013 48 1 0.000002845 -0.000000821 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000027 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 60 DE= -1.50D-11 DEPred=-6.84D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00301 0.00334 0.00425 0.00842 Eigenvalues --- 0.00901 0.01065 0.01419 0.01544 0.01650 Eigenvalues --- 0.01807 0.01906 0.02047 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02192 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02239 0.02243 0.02268 0.02286 0.02435 Eigenvalues --- 0.02487 0.02553 0.03084 0.03314 0.04520 Eigenvalues --- 0.04790 0.04830 0.05171 0.05507 0.05542 Eigenvalues --- 0.05645 0.06010 0.06264 0.06647 0.06883 Eigenvalues --- 0.07672 0.08407 0.08465 0.09453 0.12541 Eigenvalues --- 0.15039 0.15668 0.15769 0.15904 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16015 Eigenvalues --- 0.16022 0.16038 0.16156 0.16893 0.18410 Eigenvalues --- 0.19322 0.19440 0.20828 0.22053 0.22152 Eigenvalues --- 0.22658 0.22980 0.23443 0.23626 0.23948 Eigenvalues --- 0.24364 0.24682 0.24888 0.24999 0.25027 Eigenvalues --- 0.25097 0.25398 0.25846 0.25985 0.27176 Eigenvalues --- 0.28376 0.29382 0.30244 0.30410 0.30937 Eigenvalues --- 0.31646 0.33320 0.34424 0.34465 0.34538 Eigenvalues --- 0.34676 0.34757 0.34977 0.35053 0.35311 Eigenvalues --- 0.35360 0.35391 0.35410 0.35431 0.35493 Eigenvalues --- 0.35774 0.35934 0.36137 0.36507 0.37011 Eigenvalues --- 0.40403 0.41108 0.41984 0.42059 0.42314 Eigenvalues --- 0.43175 0.43769 0.45380 0.45845 0.46310 Eigenvalues --- 0.46478 0.46919 0.47019 0.47308 0.47433 Eigenvalues --- 0.47826 0.47892 0.49065 0.50817 0.52251 Eigenvalues --- 0.52606 0.53764 0.54342 0.55812 0.59333 Eigenvalues --- 0.64305 0.67576 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.70583130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59598789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-8.446694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793243 2.825098 3 9 0 2.451659 9.492842 0.044057 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086029 11.149275 5.102096 6 7 0 2.097041 10.862107 5.947825 7 7 0 2.723945 12.460347 4.473068 8 7 0 -0.528070 7.361689 6.474257 9 7 0 3.815129 4.275767 11.919166 10 6 0 3.051932 11.675302 5.531698 11 6 0 1.478439 12.094205 4.228379 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317744 4.367629 15 6 0 -1.372947 7.095183 3.442899 16 6 0 -1.517968 7.870662 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747231 11.215795 20 6 0 0.113349 6.455742 8.663743 21 6 0 -0.088987 6.423673 10.051638 22 6 0 0.858279 5.861453 10.892575 23 6 0 2.036643 5.325521 10.352126 24 6 0 2.254670 5.360359 8.967737 25 6 0 1.298032 5.921813 8.135592 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196452 9.331174 2.025182 28 6 0 1.340227 9.811700 0.731400 29 6 0 0.380223 10.610017 0.125274 30 6 0 -0.763066 10.931694 0.851018 31 6 0 -0.904335 10.449557 2.143190 32 1 0 4.018663 11.706855 6.015558 33 1 0 0.832329 12.479267 3.452385 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950302 4.120632 36 1 0 -2.739355 7.102429 8.975449 37 1 0 -0.985542 6.858367 10.482485 38 1 0 0.698621 5.841804 11.965729 39 1 0 3.168226 4.945593 8.554079 40 1 0 1.458415 5.944595 7.063056 41 1 0 1.968569 8.716724 2.471407 42 1 0 0.527752 10.969057 -0.887542 43 1 0 -1.546211 11.552204 0.428220 44 1 0 -0.971796 11.058753 4.865906 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491646 6.482800 3.646398 47 1 0 -2.267375 6.486090 3.597062 48 1 0 -1.343698 7.408183 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409652 3.872008 5.494767 2.820817 0.000000 6 N 5.900391 5.172103 6.070841 3.049362 1.349025 7 N 7.599727 5.296346 5.338198 4.397070 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339810 9 N 9.345939 12.621066 13.042052 8.930291 10.058108 10 C 7.183445 5.820908 5.936132 3.981183 2.079912 11 C 6.562104 3.992313 5.022229 3.733591 1.345459 12 C 4.052537 3.007924 5.791909 2.422979 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033852 5.280173 19 C 8.185551 11.506147 12.151091 7.896968 9.060632 20 C 3.980607 7.581420 9.433486 4.692537 5.971657 21 C 4.701471 8.664047 10.771553 6.005378 6.943338 22 C 6.076017 9.885461 11.550593 6.884272 7.844908 23 C 6.760733 10.151468 11.126324 6.686704 7.898265 24 C 6.290507 9.250255 9.836071 5.538516 7.058361 25 C 4.973173 7.935828 8.919420 4.408841 6.047595 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644757 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845135 3.620721 2.354894 4.943828 5.055464 30 C 6.921914 2.347262 3.613300 4.794862 4.640922 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972925 6.895243 6.558672 4.701454 3.121802 33 H 6.741820 3.376797 4.812241 4.220639 2.134196 34 H 4.089756 4.771522 5.745773 0.977842 3.212106 35 H 2.856714 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783317 37 H 4.427793 8.671801 11.301132 6.508290 7.186925 38 H 6.778389 10.746542 12.590849 7.903405 8.684975 39 H 7.116041 9.694842 9.675299 5.733473 7.398473 40 H 4.910521 7.321655 7.927354 3.573636 5.574292 41 H 6.562863 4.515394 2.593793 2.245380 3.690082 42 H 8.884021 4.509231 2.597788 5.988426 6.018298 43 H 7.362235 2.559426 4.513481 5.764925 5.379233 44 H 4.116301 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840516 6.736786 2.723479 2.044203 46 H 4.223227 4.648316 5.540781 2.597673 5.136546 47 H 3.519783 4.382471 6.628249 3.930018 5.937655 48 H 4.645529 3.479584 4.927677 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406956 6.369982 0.000000 9 N 9.054756 11.118561 7.617960 0.000000 10 C 1.321463 1.358149 5.684372 9.804863 0.000000 11 C 2.203912 1.321067 5.609523 11.213219 2.085665 12 C 2.427737 3.594304 3.341578 9.958141 3.464169 13 C 3.271244 4.338217 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701332 6.828672 3.158160 10.330166 6.702248 16 C 4.694707 6.388076 1.303779 8.880657 5.952209 17 C 5.970721 7.986579 2.304866 7.760596 7.291202 18 C 5.179645 7.298703 1.376074 6.856900 6.481154 19 C 8.123480 10.249042 6.472282 1.163106 8.961490 20 C 5.543221 7.773819 2.454793 5.390105 6.759348 21 C 6.428040 8.687604 3.724288 4.831489 7.607552 22 C 7.140842 9.393412 4.867670 3.508739 8.206824 23 C 7.074977 9.270461 5.075589 2.592414 8.036608 24 C 6.278053 8.416182 4.238680 3.510313 7.233292 25 C 5.461798 7.628875 2.857959 4.833288 6.554317 26 C 3.973130 4.237704 4.397290 11.261237 4.555884 27 C 4.306036 4.256419 5.162084 11.415144 4.607971 28 C 5.374682 4.788536 6.517169 12.725478 5.426398 29 C 6.075617 5.274473 7.189313 13.820897 6.123911 30 C 5.844869 5.255023 6.664906 13.702742 6.084072 31 C 4.863508 4.757734 5.332415 12.488344 5.351307 32 H 2.100195 2.150191 6.305843 9.492896 1.081520 33 H 3.231397 2.149503 6.096884 12.160629 3.145877 34 H 3.215203 4.952778 1.886205 8.089021 4.320761 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833185 8.878422 3.348575 7.721188 8.143071 37 H 6.789359 9.014187 4.065526 5.637403 8.000897 38 H 7.960791 10.200344 5.828472 3.488160 8.998029 39 H 6.553254 8.562918 4.881166 3.491555 7.378164 40 H 5.082667 7.124930 2.510172 5.649857 6.142097 41 H 4.087133 4.311839 4.908374 10.601510 4.392293 42 H 7.014011 5.981918 8.265830 14.819539 6.933751 43 H 6.649477 5.951449 7.426411 14.619587 6.870484 44 H 3.259905 3.972064 4.056102 10.893669 4.124779 45 H 2.518597 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612393 7.834055 3.474206 10.542286 7.678917 48 H 6.031914 6.810612 4.159313 11.274612 6.882056 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731241 4.782363 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255316 8.881934 8.854905 8.891195 9.230875 20 C 7.302616 5.296238 5.227622 4.916970 5.465819 21 C 8.277808 6.320311 6.464061 6.130411 6.765716 22 C 9.145672 7.396438 7.525161 7.324780 7.873889 23 C 9.144777 7.595418 7.558363 7.516199 7.905342 24 C 8.270958 6.769330 6.535597 6.570653 6.833232 25 C 7.307344 5.578848 5.286447 5.210644 5.525604 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557048 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700320 29 C 4.499374 5.047047 4.346427 5.135892 5.141430 30 C 4.216912 4.365986 3.844300 4.425987 4.669970 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546890 33 H 1.080694 2.850101 3.517556 4.804598 5.818221 34 H 4.332332 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077270 5.684903 5.841263 4.953399 5.698792 37 H 8.520508 6.465020 6.754732 6.299438 7.054214 38 H 9.978338 8.251566 8.485372 8.259168 8.860078 39 H 8.524653 7.238986 6.883352 7.046531 7.167088 40 H 6.771521 5.112187 4.579718 4.582264 4.737722 41 H 3.838561 3.799114 2.721611 3.875424 3.839130 42 H 5.323759 6.092046 5.430716 6.189908 6.113286 43 H 4.887072 5.048848 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975600 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739373 7.894310 6.994668 8.745322 7.059642 33 H 5.679147 7.568719 7.151868 11.172780 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365431 5.085534 4.956772 9.801679 6.065379 45 H 2.553874 3.867075 3.481357 8.045466 4.411940 46 H 2.756372 4.800559 4.171949 8.521963 5.053762 47 H 2.703925 4.534186 4.422467 9.434050 5.598217 48 H 3.435145 5.727663 5.398548 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954985 7.855397 6.654578 27 C 8.633070 9.528063 9.278425 8.067606 6.997940 28 C 10.019392 10.912662 10.638099 9.406800 8.363914 29 C 10.783243 11.777613 11.630053 10.452829 9.326673 30 C 10.267816 11.365253 11.381503 10.296973 9.078109 31 C 8.911571 10.035400 10.113938 9.080402 7.826862 32 H 7.815033 8.242697 7.965906 7.218383 6.735212 33 H 9.003843 9.957539 10.011638 9.117073 8.071525 34 H 5.037920 5.927033 5.773604 4.665938 3.477658 35 H 6.797531 8.063915 8.384376 7.524868 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182391 8.961104 8.579663 7.317742 6.351704 42 H 11.861978 12.843988 12.667138 11.470234 10.367495 43 H 11.001613 12.151911 12.251217 11.212002 9.959649 44 H 7.011072 8.165895 8.486416 7.727018 6.498547 45 H 5.331028 6.429757 6.739301 6.040871 4.858974 46 H 6.418157 7.396990 7.259361 6.092518 4.865236 47 H 6.812549 7.961432 8.093354 7.110578 5.799034 48 H 7.820032 8.912546 8.891833 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525017 5.434320 6.219964 7.009761 7.080839 33 H 3.016662 3.475627 3.844168 3.842937 3.421604 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273446 9.077546 10.450599 11.100091 10.459763 38 H 9.979027 10.546943 11.932388 12.768462 12.311796 39 H 8.082393 8.108496 9.392278 10.531069 10.517871 40 H 5.845019 6.075995 7.420131 8.429798 8.270161 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898441 4.950042 4.022318 45 H 3.452970 4.466231 5.684616 6.107065 5.411056 46 H 3.330418 3.686630 4.789002 5.494760 5.261224 47 H 4.010463 4.750095 5.682121 6.005819 5.437564 48 H 2.665609 3.207449 3.968768 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388423 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948033 4.905843 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826259 8.696695 8.495384 5.183619 5.218129 37 H 9.080038 8.276675 9.182673 5.566870 6.814254 38 H 10.967367 8.990330 10.795871 6.949316 8.936979 39 H 9.379706 7.272001 9.393612 4.964568 8.061608 40 H 7.076889 6.391851 7.492054 2.708581 5.603827 41 H 3.371056 5.069988 4.050937 3.173844 4.530287 42 H 3.392062 7.770688 4.605265 6.933632 6.069755 43 H 2.137511 7.887336 3.957583 6.553600 4.570695 44 H 2.790852 5.162017 2.696437 3.638414 2.573030 45 H 4.093714 4.605176 3.798236 2.549038 3.051989 46 H 4.262054 7.297024 6.143954 2.625833 3.063587 47 H 4.436293 8.521725 6.748872 3.875793 2.519325 48 H 3.083324 7.767558 5.618453 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738285 10.001004 7.256687 5.387782 42 H 11.086180 12.184635 13.839237 11.506452 9.451104 43 H 9.709748 11.110117 13.067595 11.484895 9.192068 44 H 5.972027 7.013515 8.967404 8.253068 6.073550 45 H 4.766381 5.423579 7.242293 6.626334 4.570943 46 H 5.816779 6.864188 8.428457 6.312132 3.970637 47 H 5.434122 7.013610 8.902068 7.516044 5.117406 48 H 6.732827 8.113100 9.909844 8.021483 5.636992 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162563 6.063694 1.773791 0.000000 46 H 3.524723 6.459278 6.096526 4.759946 4.396382 47 H 4.917932 6.929747 6.018899 4.919119 4.841877 48 H 3.562173 5.192644 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755607607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211723875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000018 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3511 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000188 -0.000003290 -0.000002160 2 9 -0.000000417 -0.000001549 -0.000000943 3 9 0.000002413 0.000003124 0.000001461 4 8 0.000000702 0.000000860 0.000000304 5 7 -0.000002189 0.000000959 0.000000922 6 7 -0.000002297 0.000001434 0.000001689 7 7 -0.000003098 0.000002452 0.000002448 8 7 0.000000387 -0.000000988 -0.000000754 9 7 -0.000000121 0.000001728 0.000001078 10 6 -0.000002790 0.000002362 0.000002243 11 6 -0.000002414 0.000001228 0.000001443 12 6 -0.000001605 -0.000000517 0.000000108 13 6 0.000000244 -0.000000028 -0.000000134 14 6 0.000000826 -0.000001393 -0.000001007 15 6 0.000002521 -0.000001022 -0.000001287 16 6 0.000000335 -0.000001680 -0.000001351 17 6 -0.000000478 -0.000002825 -0.000001840 18 6 -0.000000011 -0.000001682 -0.000000966 19 6 0.000000271 0.000000920 0.000001049 20 6 -0.000000035 -0.000000933 -0.000000532 21 6 -0.000000899 -0.000001359 -0.000000880 22 6 -0.000000957 -0.000000679 -0.000000248 23 6 -0.000000238 0.000000530 0.000000227 24 6 0.000000732 0.000000948 0.000000222 25 6 0.000000662 0.000000272 0.000000019 26 6 0.000000606 0.000000351 0.000000093 27 6 0.000001392 0.000001553 0.000000654 28 6 0.000001608 0.000001953 0.000001023 29 6 0.000001378 0.000001248 0.000000443 30 6 0.000000629 0.000000041 -0.000000137 31 6 0.000000168 -0.000000357 -0.000000223 32 1 -0.000003202 0.000003204 0.000002925 33 1 -0.000002341 0.000000878 0.000001222 34 1 0.000000562 0.000000476 0.000000260 35 1 0.000000406 -0.000002008 -0.000001455 36 1 -0.000000792 -0.000003571 -0.000002158 37 1 -0.000001497 -0.000002291 -0.000001156 38 1 -0.000001467 -0.000001122 -0.000000330 39 1 0.000001393 0.000001803 0.000000910 40 1 0.000001355 0.000000624 0.000000095 41 1 0.000001607 0.000002155 0.000001017 42 1 0.000001600 0.000001602 0.000000674 43 1 0.000000282 -0.000000560 -0.000000460 44 1 -0.000001932 -0.000001023 -0.000000259 45 1 -0.000001825 -0.000000703 0.000000025 46 1 0.000002917 -0.000000345 -0.000000965 47 1 0.000002949 -0.000001945 -0.000002036 48 1 0.000002849 -0.000000836 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000056 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 61 DE= 2.55D-11 DEPred=-8.45D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00250 0.00318 0.00361 0.00480 0.00839 Eigenvalues --- 0.00895 0.01054 0.01420 0.01543 0.01649 Eigenvalues --- 0.01807 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02241 0.02244 0.02270 0.02286 0.02433 Eigenvalues --- 0.02487 0.02555 0.03087 0.03314 0.04516 Eigenvalues --- 0.04817 0.04833 0.05174 0.05505 0.05539 Eigenvalues --- 0.05645 0.06007 0.06290 0.06640 0.06870 Eigenvalues --- 0.07556 0.08409 0.08460 0.09450 0.12524 Eigenvalues --- 0.14975 0.15640 0.15744 0.15898 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16021 0.16038 0.16155 0.16860 0.18412 Eigenvalues --- 0.19297 0.19430 0.20913 0.22053 0.22143 Eigenvalues --- 0.22680 0.22977 0.23438 0.23627 0.23941 Eigenvalues --- 0.24345 0.24679 0.24882 0.24997 0.25028 Eigenvalues --- 0.25098 0.25388 0.25844 0.25979 0.27150 Eigenvalues --- 0.28306 0.29381 0.30239 0.30394 0.30928 Eigenvalues --- 0.31589 0.33316 0.34417 0.34465 0.34535 Eigenvalues --- 0.34675 0.34742 0.34972 0.35045 0.35307 Eigenvalues --- 0.35360 0.35390 0.35409 0.35430 0.35493 Eigenvalues --- 0.35769 0.35933 0.36130 0.36505 0.37012 Eigenvalues --- 0.40389 0.41186 0.41982 0.42071 0.42310 Eigenvalues --- 0.43164 0.43753 0.45379 0.45813 0.46233 Eigenvalues --- 0.46458 0.46920 0.47014 0.47299 0.47425 Eigenvalues --- 0.47820 0.47886 0.49021 0.50789 0.52218 Eigenvalues --- 0.52626 0.53753 0.54333 0.55779 0.59313 Eigenvalues --- 0.64225 0.67549 1.26946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.98390161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49822098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56541 0.00000 0.00000 0.00001 0.00001 -1.56540 D15 2.57799 0.00000 0.00000 0.00001 0.00001 2.57800 D16 0.52830 0.00000 0.00000 0.00001 0.00001 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67416 0.00000 0.00000 0.00002 0.00002 -0.67415 D19 -2.72385 0.00000 0.00000 0.00002 0.00002 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.980695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.979341 6.700014 2 9 0 -2.025399 10.793230 2.825094 3 9 0 2.451676 9.492864 0.044069 4 8 0 1.048680 8.394974 4.494280 5 7 0 1.086018 11.149280 5.102095 6 7 0 2.097038 10.862113 5.947815 7 7 0 2.723915 12.460377 4.473071 8 7 0 -0.528069 7.361680 6.474254 9 7 0 3.815120 4.275745 11.919162 10 6 0 3.051917 11.675324 5.531690 11 6 0 1.478412 12.094223 4.228386 12 6 0 -0.145751 10.401600 5.140512 13 6 0 -0.086172 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372934 7.095173 3.442897 16 6 0 -1.517966 7.870656 5.795368 17 6 0 -2.201394 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017746 4.747213 11.215792 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088963 6.423719 10.051641 22 6 0 0.858301 5.861494 10.892578 23 6 0 2.036638 5.325509 10.352123 24 6 0 2.254643 5.360299 8.967729 25 6 0 1.298007 5.921760 8.135585 26 6 0 0.055865 9.646919 2.763072 27 6 0 1.196461 9.331182 2.025188 28 6 0 1.340239 9.811713 0.731408 29 6 0 0.380232 10.610025 0.125279 30 6 0 -0.763062 10.931692 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018651 11.706882 6.015545 33 1 0 0.832292 12.479287 3.452400 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950289 4.120625 36 1 0 -2.739346 7.102448 8.975455 37 1 0 -0.985496 6.858455 10.482490 38 1 0 0.698662 5.841883 11.965736 39 1 0 3.168178 4.945492 8.554068 40 1 0 1.458371 5.944506 7.063046 41 1 0 1.968580 8.716736 2.471415 42 1 0 0.527763 10.969068 -0.887535 43 1 0 -1.546209 11.552198 0.428220 44 1 0 -0.971807 11.058741 4.865906 45 1 0 -0.284881 10.075108 6.172404 46 1 0 -0.491633 6.482792 3.646402 47 1 0 -2.267362 6.486077 3.597056 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409636 3.872005 5.494758 2.820822 0.000000 6 N 5.900383 5.172100 6.070817 3.049360 1.349025 7 N 7.599710 5.296338 5.338193 4.397086 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339817 9 N 9.345938 12.621068 13.042053 8.930292 10.058125 10 C 7.183435 5.820902 5.936110 3.981190 2.079912 11 C 6.562084 3.992306 5.022232 3.733607 1.345459 12 C 4.052520 3.007926 5.791905 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243905 17 C 1.715453 6.296606 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760775 4.033850 5.280171 19 C 8.185550 11.506149 12.151092 7.896968 9.060647 20 C 3.980606 7.581417 9.433486 4.692536 5.971661 21 C 4.701472 8.664029 10.771537 6.005360 6.943307 22 C 6.076017 9.885447 11.550578 6.884256 7.844886 23 C 6.760731 10.151468 11.126324 6.686704 7.898277 24 C 6.290504 9.250269 9.836088 5.538533 7.058407 25 C 4.973170 7.935841 8.919438 4.408861 6.047642 26 C 5.252979 2.376875 3.627205 2.355871 2.964681 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921909 2.347262 3.613300 4.794862 4.640914 31 C 5.589398 1.356428 4.072390 3.682822 3.634040 32 H 7.972918 6.895236 6.558644 4.701459 3.121802 33 H 6.741795 3.376789 4.812260 4.220658 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263357 6.242250 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008386 6.783301 37 H 4.427795 8.671769 11.301102 6.508258 7.186863 38 H 6.778391 10.746520 12.590825 7.903382 8.684934 39 H 7.116038 9.694866 9.675332 5.733504 7.398546 40 H 4.910515 7.321681 7.927391 3.573681 5.574374 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884018 4.509231 2.597788 5.988426 6.018288 43 H 7.362228 2.559426 4.513481 5.764925 5.379226 44 H 4.116277 2.312027 6.117379 3.363946 2.073312 45 H 3.467046 3.840519 6.736782 2.723479 2.044203 46 H 4.223235 4.648318 5.540794 2.597672 5.136548 47 H 3.519801 4.382469 6.628258 3.930017 5.937656 48 H 4.645539 3.479586 4.927684 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406967 6.369996 0.000000 9 N 9.054780 11.118596 7.617960 0.000000 10 C 1.321463 1.358149 5.684387 9.804898 0.000000 11 C 2.203912 1.321067 5.609533 11.213244 2.085665 12 C 2.427737 3.594304 3.341579 9.958147 3.464170 13 C 3.271241 4.338222 2.938146 9.937355 4.232990 14 C 4.594969 5.837582 2.467947 10.021574 5.686650 15 C 5.701330 6.828679 3.158155 10.330157 6.702250 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970715 7.986567 2.304866 7.760595 7.291196 18 C 5.179648 7.298706 1.376074 6.856900 6.481160 19 C 8.123503 10.249074 6.472282 1.163106 8.961523 20 C 5.543231 7.773830 2.454793 5.390105 6.759363 21 C 6.428012 8.687575 3.724284 4.831489 7.607525 22 C 7.140823 9.393394 4.867666 3.508739 8.206807 23 C 7.074996 9.270488 5.075588 2.592414 8.036636 24 C 6.278112 8.416251 4.238683 3.510313 7.233364 25 C 5.461857 7.628941 2.857962 4.833288 6.554385 26 C 3.973119 4.237704 4.397291 11.261238 4.555876 27 C 4.306018 4.256420 5.162085 11.415145 4.607958 28 C 5.374661 4.788530 6.517170 12.725478 5.426379 29 C 6.075598 5.274462 7.189314 13.820898 6.123891 30 C 5.844856 5.255012 6.664907 13.702743 6.084056 31 C 4.863498 4.757726 5.332414 12.488345 5.351297 32 H 2.100195 2.150191 6.305859 9.492940 1.081520 33 H 3.231397 2.149503 6.096891 12.160650 3.145877 34 H 3.215208 4.952796 1.886205 8.089021 4.320773 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833176 8.878406 3.348575 7.721184 8.143061 37 H 6.789299 9.014121 4.065518 5.637404 8.000834 38 H 7.960750 10.200301 5.828467 3.488161 8.997988 39 H 6.553343 8.563025 4.881171 3.491554 7.378273 40 H 5.082765 7.125036 2.510180 5.649858 6.142207 41 H 4.087114 4.311845 4.908376 10.601511 4.392282 42 H 7.013991 5.981905 8.265831 14.819540 6.933729 43 H 6.649465 5.951434 7.426411 14.619588 6.870468 44 H 3.259907 3.972060 4.056100 10.893673 4.124778 45 H 2.518601 4.198820 2.740976 9.136074 3.755719 46 H 5.583563 6.837737 2.961506 9.584244 6.563036 47 H 6.612393 7.834061 3.474203 10.542277 7.678920 48 H 6.031907 6.810616 4.159308 11.274601 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952539 2.505981 1.501771 2.481235 17 C 7.157764 4.731226 4.782357 3.914766 4.693079 18 C 6.607502 4.329345 4.228257 3.662574 4.347081 19 C 10.255338 8.881938 8.854906 8.891193 9.230866 20 C 7.302621 5.296234 5.227620 4.916969 5.465816 21 C 8.277777 6.320281 6.464042 6.130405 6.765717 22 C 9.145650 7.396415 7.525146 7.324774 7.873889 23 C 9.144795 7.595421 7.558363 7.516197 7.905334 24 C 8.271013 6.769357 6.535613 6.570655 6.833218 25 C 7.307398 5.578877 5.286465 5.210648 5.525591 26 C 3.187489 2.502483 1.520228 2.534756 3.002505 27 C 3.545134 3.557046 2.528891 3.632023 3.689367 28 C 4.178253 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135894 5.141436 30 C 4.216905 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627766 32 H 3.129982 4.451032 5.157887 6.590128 7.546892 33 H 1.080694 2.850100 3.517565 4.804600 5.818230 34 H 4.332348 2.655350 1.921439 2.481889 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077250 5.684886 5.841256 4.953400 5.698801 37 H 8.520442 6.464966 6.754699 6.299427 7.054220 38 H 9.978294 8.251529 8.485349 8.259160 8.860081 39 H 8.524740 7.239033 6.883380 7.046536 7.167070 40 H 6.771611 5.112243 4.579755 4.582271 4.737700 41 H 3.838571 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092044 5.430716 6.189910 6.113293 43 H 4.887063 5.048848 4.694347 5.099590 5.383622 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975612 4.208213 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217686 5.717797 10.209228 6.708565 27 C 4.869857 7.216864 6.520710 10.430582 7.315169 28 C 6.130312 8.517751 7.879992 11.763736 8.699985 29 C 6.577020 8.976491 8.526248 12.819068 9.499193 30 C 5.863992 8.199379 7.934063 12.647957 9.046596 31 C 4.512832 6.827458 6.574169 11.411025 7.713872 32 H 6.739379 7.894308 6.994678 8.745363 7.059661 33 H 5.679145 7.568699 7.151863 11.172799 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584869 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048098 9.606398 13.834812 10.572075 43 H 6.508519 8.761319 8.637664 13.546558 9.826081 44 H 3.365423 5.085514 4.956761 9.801682 6.065373 45 H 2.553872 3.867059 3.481349 8.045469 4.411937 46 H 2.756371 4.800564 4.171947 8.521951 5.053756 47 H 2.703928 4.534200 4.422470 9.434043 5.598216 48 H 3.435145 5.727669 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970774 9.003456 8.954985 7.855413 6.654595 27 C 8.633053 9.528048 9.278425 8.067623 6.997959 28 C 10.019375 10.912647 10.638099 9.406817 8.363932 29 C 10.783226 11.777598 11.630053 10.452845 9.326690 30 C 10.267799 11.365238 11.381502 10.296988 9.078124 31 C 8.911553 10.035385 10.113937 9.080417 7.826878 32 H 7.815010 8.242683 7.965941 7.218465 6.735289 33 H 9.003810 9.957515 10.011652 9.117123 8.071572 34 H 5.037903 5.927019 5.773603 4.665953 3.477677 35 H 6.797526 8.063911 8.384376 7.524872 6.151458 36 H 2.939963 4.261266 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961089 8.579663 7.317760 6.351723 42 H 11.861961 12.843972 12.667138 11.470250 10.367512 43 H 11.001596 12.151896 12.251217 11.212016 9.959663 44 H 7.011041 8.165871 8.486417 7.727042 6.498572 45 H 5.330996 6.429733 6.739303 6.040898 4.859004 46 H 6.418156 7.396986 7.259350 6.092499 4.865217 47 H 6.812561 7.961439 8.093347 7.110558 5.799014 48 H 7.820031 8.912542 8.891824 7.767228 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434303 6.219940 7.009737 7.080821 33 H 3.016674 3.475646 3.844185 3.842946 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007831 5.060249 4.100073 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273414 9.077515 10.450568 11.100059 10.459731 38 H 9.979004 10.546919 11.932363 12.768437 12.311772 39 H 8.082422 8.108527 9.392309 10.531099 10.517899 40 H 5.845054 6.076033 7.420167 8.429831 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950040 4.022317 45 H 3.452970 4.466228 5.684613 6.107063 5.411056 46 H 3.330424 3.686641 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388411 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948045 4.905859 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826253 8.696689 8.495360 5.183615 5.218130 37 H 9.080006 8.276614 9.182607 5.566842 6.814243 38 H 10.967344 8.990290 10.795827 6.949296 8.936973 39 H 9.379732 7.272125 9.393691 4.964595 8.061615 40 H 7.076920 6.391969 7.492136 2.708626 5.603835 41 H 3.371056 5.069972 4.050959 3.173844 4.530288 42 H 3.392062 7.770661 4.605272 6.933632 6.069756 43 H 2.137511 7.887318 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696428 3.638414 2.573027 45 H 4.093715 4.605179 3.798232 2.549040 3.051994 46 H 4.262059 7.297028 6.143969 2.625828 3.063587 47 H 4.436293 8.521728 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618463 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325226 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303083 4.962987 4.305985 0.000000 40 H 4.755940 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738255 10.000980 7.256720 5.387824 42 H 11.086177 12.184604 13.839212 11.506481 9.451137 43 H 9.709742 11.110085 13.067572 11.484921 9.192096 44 H 5.972005 7.013459 8.967366 8.253110 6.073598 45 H 4.766362 5.423520 7.242255 6.626379 4.571001 46 H 5.816786 6.864192 8.428457 6.312107 3.970608 47 H 5.434138 7.013633 8.902083 7.516014 5.117370 48 H 6.732836 8.113102 9.909843 8.021466 5.636974 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540989 7.162561 6.063695 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759944 4.396381 47 H 4.917938 6.929754 6.018901 4.919116 4.841879 48 H 3.562177 5.192652 4.591948 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755931972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212048103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000024 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2344 1310. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000361 -0.000003250 -0.000002060 2 9 -0.000000461 -0.000001520 -0.000000922 3 9 0.000002431 0.000003097 0.000001465 4 8 0.000000737 0.000000870 0.000000446 5 7 -0.000002126 0.000000744 0.000001153 6 7 -0.000002471 0.000001558 0.000001552 7 7 -0.000002780 0.000002403 0.000002254 8 7 0.000000388 -0.000000993 -0.000000825 9 7 -0.000000045 0.000001678 0.000001146 10 6 -0.000002943 0.000002378 0.000002378 11 6 -0.000002616 0.000001196 0.000001501 12 6 -0.000001396 -0.000000313 0.000000099 13 6 0.000000037 -0.000000088 -0.000000126 14 6 0.000000884 -0.000001256 -0.000001136 15 6 0.000002481 -0.000001093 -0.000001366 16 6 0.000000564 -0.000001834 -0.000001167 17 6 -0.000000419 -0.000002894 -0.000001807 18 6 -0.000000029 -0.000001581 -0.000001105 19 6 -0.000000168 0.000001190 0.000000676 20 6 -0.000000084 -0.000000904 -0.000000669 21 6 -0.000000845 -0.000001450 -0.000000681 22 6 -0.000000837 -0.000000782 -0.000000296 23 6 0.000000004 0.000000404 0.000000309 24 6 0.000000754 0.000000945 0.000000558 25 6 0.000000732 0.000000299 -0.000000005 26 6 0.000000628 0.000000308 0.000000092 27 6 0.000001316 0.000001529 0.000000746 28 6 0.000001610 0.000002016 0.000000880 29 6 0.000001343 0.000001223 0.000000494 30 6 0.000000583 0.000000043 -0.000000080 31 6 0.000000270 -0.000000361 -0.000000360 32 1 -0.000003181 0.000003193 0.000002932 33 1 -0.000002357 0.000000949 0.000001167 34 1 0.000000569 0.000000500 0.000000148 35 1 0.000000425 -0.000002029 -0.000001448 36 1 -0.000000871 -0.000003542 -0.000002174 37 1 -0.000001530 -0.000002346 -0.000001157 38 1 -0.000001506 -0.000001145 -0.000000406 39 1 0.000001352 0.000001887 0.000000897 40 1 0.000001375 0.000000663 0.000000109 41 1 0.000001632 0.000002132 0.000001023 42 1 0.000001611 0.000001598 0.000000666 43 1 0.000000304 -0.000000566 -0.000000447 44 1 -0.000001927 -0.000001046 -0.000000178 45 1 -0.000001807 -0.000000735 -0.000000063 46 1 0.000002936 -0.000000335 -0.000000946 47 1 0.000002955 -0.000001921 -0.000002012 48 1 0.000002844 -0.000000821 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000040 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 62 DE= -4.14D-11 DEPred=-1.98D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00261 0.00297 0.00335 0.00424 0.00843 Eigenvalues --- 0.00899 0.01065 0.01427 0.01547 0.01650 Eigenvalues --- 0.01807 0.01905 0.02047 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02241 0.02243 0.02271 0.02287 0.02435 Eigenvalues --- 0.02487 0.02552 0.03085 0.03313 0.04521 Eigenvalues --- 0.04792 0.04828 0.05171 0.05509 0.05546 Eigenvalues --- 0.05645 0.06009 0.06250 0.06652 0.06883 Eigenvalues --- 0.07684 0.08406 0.08472 0.09454 0.12549 Eigenvalues --- 0.15079 0.15661 0.15772 0.15905 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16024 0.16038 0.16159 0.16901 0.18415 Eigenvalues --- 0.19338 0.19438 0.20810 0.22053 0.22148 Eigenvalues --- 0.22652 0.22980 0.23444 0.23626 0.23946 Eigenvalues --- 0.24364 0.24680 0.24895 0.25003 0.25026 Eigenvalues --- 0.25097 0.25398 0.25846 0.25982 0.27192 Eigenvalues --- 0.28375 0.29399 0.30245 0.30420 0.30928 Eigenvalues --- 0.31672 0.33317 0.34428 0.34467 0.34539 Eigenvalues --- 0.34674 0.34762 0.34977 0.35052 0.35312 Eigenvalues --- 0.35361 0.35391 0.35413 0.35431 0.35492 Eigenvalues --- 0.35774 0.35933 0.36138 0.36504 0.37009 Eigenvalues --- 0.40402 0.41178 0.42009 0.42043 0.42310 Eigenvalues --- 0.43177 0.43773 0.45381 0.45875 0.46347 Eigenvalues --- 0.46481 0.46921 0.47027 0.47313 0.47430 Eigenvalues --- 0.47831 0.47894 0.49119 0.50793 0.52222 Eigenvalues --- 0.52642 0.53760 0.54343 0.55824 0.59333 Eigenvalues --- 0.64336 0.67584 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.93346621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60755486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.910866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825098 3 9 0 2.451656 9.492839 0.044055 4 8 0 1.048676 8.394976 4.494278 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862108 5.947828 7 7 0 2.723950 12.460342 4.473067 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815130 4.275769 11.919166 10 6 0 3.051933 11.675300 5.531701 11 6 0 1.478444 12.094201 4.228377 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423667 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254674 5.360367 8.967738 25 6 0 1.298036 5.921821 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380220 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018663 11.706853 6.015563 33 1 0 0.832336 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347327 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985548 6.858354 10.482484 38 1 0 0.698615 5.841793 11.965728 39 1 0 3.168233 4.945607 8.554081 40 1 0 1.458422 5.944608 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527749 10.969054 -0.887543 43 1 0 -1.546212 11.552204 0.428220 44 1 0 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6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151092 7.896968 9.060630 20 C 3.980607 7.581421 9.433486 4.692538 5.971657 21 C 4.701471 8.664049 10.771556 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290507 9.250254 9.836069 5.538514 7.058354 25 C 4.973173 7.935826 8.919417 4.408838 6.047588 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845135 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972924 6.895244 6.558680 4.701453 3.121802 33 H 6.741823 3.376798 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671805 11.301136 6.508294 7.186933 38 H 6.778389 10.746545 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675295 5.733469 7.398463 40 H 4.910522 7.321651 7.927349 3.573630 5.574280 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018301 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116303 2.312026 6.117382 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223227 4.648316 5.540778 2.597673 5.136545 47 H 3.519781 4.382472 6.628247 3.930018 5.937655 48 H 4.645528 3.479584 4.927675 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369980 0.000000 9 N 9.054754 11.118556 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804858 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594303 3.341578 9.958141 3.464169 13 C 3.271245 4.338215 2.938146 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123478 10.249037 6.472283 1.163106 8.961485 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428043 8.687608 3.724289 4.831489 7.607554 22 C 7.140845 9.393414 4.867670 3.508739 8.206826 23 C 7.074974 9.270457 5.075589 2.592414 8.036603 24 C 6.278045 8.416171 4.238680 3.510314 7.233281 25 C 5.461790 7.628865 2.857958 4.833288 6.554306 26 C 3.973133 4.237704 4.397290 11.261238 4.555886 27 C 4.306041 4.256419 5.162084 11.415145 4.607975 28 C 5.374688 4.788538 6.517169 12.725479 5.426404 29 C 6.075622 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255026 6.664907 13.702742 6.084076 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492890 1.081520 33 H 3.231397 2.149503 6.096883 12.160626 3.145877 34 H 3.215203 4.952774 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348576 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000905 38 H 7.960796 10.200350 5.828473 3.488161 8.998034 39 H 6.553242 8.562902 4.881166 3.491555 7.378148 40 H 5.082654 7.124914 2.510171 5.649857 6.142082 41 H 4.087138 4.311837 4.908373 10.601511 4.392297 42 H 7.014016 5.981922 8.265830 14.819539 6.933757 43 H 6.649481 5.951452 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518595 4.198820 2.740973 9.136070 3.755715 46 H 5.583566 6.837721 2.961514 9.584259 6.563030 47 H 6.612393 7.834053 3.474206 10.542286 7.678917 48 H 6.031916 6.810611 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808406 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255313 8.881934 8.854906 8.891195 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145675 7.396441 7.525163 7.324781 7.873890 23 C 9.144775 7.595418 7.558364 7.516200 7.905343 24 C 8.270949 6.769326 6.535595 6.570652 6.833234 25 C 7.307336 5.578844 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689359 28 C 4.178251 4.690029 3.804089 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451030 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517553 4.804596 5.818218 34 H 4.332329 2.655348 1.921439 2.481889 3.060533 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978344 8.251571 8.485375 8.259169 8.860078 39 H 8.524640 7.238980 6.883348 7.046530 7.167091 40 H 6.771508 5.112179 4.579713 4.582263 4.737725 41 H 3.838559 3.799115 2.721612 3.875423 3.839128 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048849 4.694347 5.099589 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230339 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411025 7.713875 32 H 6.739371 7.894308 6.994666 8.745316 7.059638 33 H 5.679148 7.568722 7.151868 11.172777 7.997377 34 H 2.424750 4.144303 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703924 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528065 9.278425 8.067604 6.997938 28 C 10.019394 10.912665 10.638100 9.406798 8.363912 29 C 10.783246 11.777616 11.630053 10.452827 9.326671 30 C 10.267819 11.365256 11.381503 10.296971 9.078107 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815035 8.242697 7.965900 7.218371 6.735201 33 H 9.003848 9.957542 10.011635 9.117066 8.071517 34 H 5.037923 5.927035 5.773604 4.665936 3.477656 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317740 6.351701 42 H 11.861981 12.843990 12.667138 11.470232 10.367493 43 H 11.001616 12.151913 12.251217 11.212000 9.959647 44 H 7.011077 8.165899 8.486417 7.727015 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858970 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812546 7.961430 8.093354 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219971 7.009768 7.080844 33 H 3.016658 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273451 9.077550 10.450604 11.100095 10.459768 38 H 9.979031 10.546947 11.932392 12.768465 12.311800 39 H 8.082389 8.108492 9.392274 10.531065 10.517868 40 H 5.845015 6.075990 7.420126 8.429793 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898443 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494757 5.261222 47 H 4.010463 4.750094 5.682119 6.005818 5.437564 48 H 2.665609 3.207448 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486570 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080043 8.276681 9.182683 5.566874 6.814255 38 H 10.967371 8.990334 10.795877 6.949319 8.936980 39 H 9.379702 7.271983 9.393600 4.964565 8.061607 40 H 7.076885 6.391835 7.492041 2.708575 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605263 6.933631 6.069755 43 H 2.137511 7.887341 3.957584 6.553600 4.570695 44 H 2.790853 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605174 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143949 2.625833 3.063587 47 H 4.436293 8.521724 6.748870 3.875792 2.519325 48 H 3.083324 7.767560 5.618450 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256683 5.387777 42 H 11.086180 12.184640 13.839241 11.506448 9.451099 43 H 9.709749 11.110121 13.067599 11.484891 9.192064 44 H 5.972029 7.013523 8.967410 8.253062 6.073544 45 H 4.766383 5.423587 7.242299 6.626328 4.570936 46 H 5.816779 6.864187 8.428457 6.312135 3.970641 47 H 5.434120 7.013607 8.902066 7.516047 5.117411 48 H 6.732826 8.113100 9.909844 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946332 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524720 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755332716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211449006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000011 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1092 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1628 130. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000213 -0.000003291 -0.000002198 2 9 -0.000000350 -0.000001566 -0.000000973 3 9 0.000002448 0.000003116 0.000001426 4 8 0.000000690 0.000000861 0.000000248 5 7 -0.000002128 0.000001119 0.000000874 6 7 -0.000002257 0.000001483 0.000001662 7 7 -0.000003172 0.000002650 0.000002407 8 7 0.000000284 -0.000000950 -0.000000687 9 7 -0.000000114 0.000001729 0.000001084 10 6 -0.000002783 0.000002121 0.000002349 11 6 -0.000002454 0.000001061 0.000001456 12 6 -0.000001672 -0.000000635 0.000000085 13 6 0.000000321 0.000000084 -0.000000156 14 6 0.000000793 -0.000001465 -0.000000967 15 6 0.000002566 -0.000000980 -0.000001235 16 6 0.000000409 -0.000001689 -0.000001345 17 6 -0.000000481 -0.000002802 -0.000001851 18 6 0.000000049 -0.000001699 -0.000001065 19 6 0.000000123 0.000000995 0.000000916 20 6 -0.000000025 -0.000000941 -0.000000495 21 6 -0.000000875 -0.000001363 -0.000000886 22 6 -0.000000761 -0.000000764 -0.000000310 23 6 -0.000000260 0.000000545 0.000000286 24 6 0.000000700 0.000000950 0.000000337 25 6 0.000000710 0.000000225 0.000000061 26 6 0.000000574 0.000000353 0.000000114 27 6 0.000001433 0.000001554 0.000000628 28 6 0.000001552 0.000001939 0.000001125 29 6 0.000001399 0.000001262 0.000000393 30 6 0.000000651 0.000000037 -0.000000146 31 6 0.000000083 -0.000000341 -0.000000130 32 1 -0.000003167 0.000003241 0.000002915 33 1 -0.000002314 0.000000868 0.000001232 34 1 0.000000562 0.000000449 0.000000320 35 1 0.000000384 -0.000001990 -0.000001461 36 1 -0.000000780 -0.000003587 -0.000002135 37 1 -0.000001528 -0.000002285 -0.000001156 38 1 -0.000001486 -0.000001126 -0.000000368 39 1 0.000001364 0.000001831 0.000000916 40 1 0.000001348 0.000000643 0.000000086 41 1 0.000001598 0.000002161 0.000001005 42 1 0.000001591 0.000001601 0.000000680 43 1 0.000000279 -0.000000559 -0.000000466 44 1 -0.000001941 -0.000001007 -0.000000303 45 1 -0.000001824 -0.000000689 0.000000036 46 1 0.000002894 -0.000000343 -0.000000975 47 1 0.000002931 -0.000001966 -0.000002045 48 1 0.000002848 -0.000000841 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003587 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000055 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 63 DE= 5.68D-11 DEPred=-1.91D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00351 0.00453 0.00841 Eigenvalues --- 0.00894 0.01055 0.01427 0.01549 0.01649 Eigenvalues --- 0.01807 0.01905 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02244 0.02272 0.02286 0.02434 Eigenvalues --- 0.02487 0.02553 0.03091 0.03318 0.04517 Eigenvalues --- 0.04810 0.04831 0.05172 0.05508 0.05542 Eigenvalues --- 0.05645 0.06008 0.06296 0.06643 0.06876 Eigenvalues --- 0.07602 0.08410 0.08466 0.09452 0.12529 Eigenvalues --- 0.14997 0.15668 0.15747 0.15900 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16023 0.16041 0.16154 0.16856 0.18413 Eigenvalues --- 0.19307 0.19435 0.20891 0.22053 0.22152 Eigenvalues --- 0.22678 0.22978 0.23439 0.23628 0.23945 Eigenvalues --- 0.24354 0.24679 0.24889 0.25001 0.25027 Eigenvalues --- 0.25099 0.25381 0.25846 0.25984 0.27170 Eigenvalues --- 0.28367 0.29402 0.30233 0.30400 0.30954 Eigenvalues --- 0.31601 0.33317 0.34426 0.34467 0.34537 Eigenvalues --- 0.34677 0.34753 0.34974 0.35044 0.35312 Eigenvalues --- 0.35361 0.35391 0.35413 0.35430 0.35492 Eigenvalues --- 0.35769 0.35931 0.36133 0.36505 0.37012 Eigenvalues --- 0.40450 0.41186 0.42002 0.42027 0.42309 Eigenvalues --- 0.43167 0.43740 0.45380 0.45836 0.46368 Eigenvalues --- 0.46479 0.46924 0.47038 0.47305 0.47423 Eigenvalues --- 0.47846 0.47888 0.49076 0.50784 0.52209 Eigenvalues --- 0.52654 0.53779 0.54336 0.55790 0.59343 Eigenvalues --- 0.64256 0.67556 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.28631917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52095573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000029 0.000004 NO Predicted change in Energy=-1.700351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460372 4.473070 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051920 11.675320 5.531691 11 6 0 1.478418 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017747 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423710 10.051641 22 6 0 0.858296 5.861485 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298012 5.921770 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706877 6.015547 33 1 0 0.832299 12.479283 3.452397 34 1 0 0.863563 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985505 6.858437 10.482489 38 1 0 0.698653 5.841867 11.965735 39 1 0 3.168188 4.945512 8.554071 40 1 0 1.458380 5.944524 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058744 4.865906 45 1 0 -0.284880 10.075110 6.172403 46 1 0 -0.491635 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872005 5.494760 2.820821 0.000000 6 N 5.900385 5.172100 6.070822 3.049360 1.349025 7 N 7.599714 5.296339 5.338195 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339815 9 N 9.345938 12.621067 13.042053 8.930292 10.058122 10 C 7.183438 5.820902 5.936115 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733603 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864747 18 C 2.542175 6.307126 8.760775 4.033850 5.280172 19 C 8.185550 11.506148 12.151092 7.896968 9.060644 20 C 3.980606 7.581418 9.433486 4.692536 5.971660 21 C 4.701471 8.664033 10.771540 6.005363 6.943314 22 C 6.076017 9.885449 11.550581 6.884260 7.844891 23 C 6.760732 10.151468 11.126325 6.686704 7.898275 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973171 7.935839 8.919435 4.408858 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845133 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972920 6.895237 6.558650 4.701458 3.121802 33 H 6.741800 3.376789 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783305 37 H 4.427794 8.671775 11.301108 6.508265 7.186876 38 H 6.778390 10.746524 12.590830 7.903387 8.684943 39 H 7.116039 9.694861 9.675326 5.733498 7.398532 40 H 4.910516 7.321676 7.927384 3.573672 5.574358 41 H 6.562863 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116282 2.312026 6.117379 3.363946 2.073312 45 H 3.467050 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519797 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970717 7.986570 2.304866 7.760595 7.291198 18 C 5.179648 7.298706 1.376074 6.856900 6.481159 19 C 8.123499 10.249069 6.472282 1.163106 8.961517 20 C 5.543230 7.773829 2.454793 5.390105 6.759360 21 C 6.428018 8.687582 3.724284 4.831489 7.607531 22 C 7.140828 9.393398 4.867667 3.508739 8.206812 23 C 7.074993 9.270484 5.075588 2.592414 8.036631 24 C 6.278101 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628929 2.857962 4.833288 6.554372 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256420 5.162085 11.415145 4.607960 28 C 5.374665 4.788532 6.517170 12.725479 5.426383 29 C 6.075601 5.274464 7.189313 13.820898 6.123895 30 C 5.844858 5.255014 6.664906 13.702743 6.084059 31 C 4.863500 4.757728 5.332414 12.488345 5.351299 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215207 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833179 8.878410 3.348575 7.721184 8.143064 37 H 6.789312 9.014135 4.065519 5.637404 8.000848 38 H 7.960759 10.200311 5.828468 3.488161 8.997997 39 H 6.553326 8.563005 4.881170 3.491554 7.378252 40 H 5.082746 7.125016 2.510179 5.649857 6.142186 41 H 4.087118 4.311844 4.908376 10.601511 4.392285 42 H 7.013994 5.981907 8.265831 14.819540 6.933734 43 H 6.649467 5.951437 7.426411 14.619588 6.870471 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584247 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607502 4.329347 4.228258 3.662574 4.347081 19 C 10.255334 8.881938 8.854906 8.891194 9.230868 20 C 7.302621 5.296235 5.227621 4.916969 5.465816 21 C 8.277784 6.320287 6.464046 6.130406 6.765717 22 C 9.145655 7.396420 7.525149 7.324775 7.873888 23 C 9.144792 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769352 6.535610 6.570655 6.833221 25 C 7.307388 5.578872 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784901 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818228 34 H 4.332345 2.655350 1.921439 2.481889 3.060530 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953400 5.698799 37 H 8.520456 6.464977 6.754706 6.299429 7.054218 38 H 9.978304 8.251537 8.485354 8.259162 8.860080 39 H 8.524723 7.239024 6.883375 7.046535 7.167074 40 H 6.771594 5.112232 4.579748 4.582270 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887064 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315169 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739378 7.894310 6.994677 8.745356 7.059659 33 H 5.679145 7.568704 7.151864 11.172795 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053757 47 H 2.703928 4.534197 4.422469 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654592 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019378 10.912650 10.638100 9.406814 8.363929 29 C 10.783230 11.777601 11.630053 10.452842 9.326687 30 C 10.267802 11.365241 11.381503 10.296985 9.078121 31 C 8.911556 10.035388 10.113937 9.080414 7.826875 32 H 7.815016 8.242687 7.965935 7.218450 6.735275 33 H 9.003817 9.957521 10.011649 9.117113 8.071563 34 H 5.037907 5.927022 5.773603 4.665951 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001599 12.151899 12.251217 11.212014 9.959660 44 H 7.011047 8.165876 8.486417 7.727037 6.498568 45 H 5.331002 6.429738 6.739303 6.040893 4.858999 46 H 6.418156 7.396987 7.259352 6.092503 4.865221 47 H 6.812558 7.961438 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009742 7.080824 33 H 3.016671 3.475642 3.844181 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273421 9.077521 10.450575 11.100065 10.459738 38 H 9.979009 10.546924 11.932368 12.768442 12.311777 39 H 8.082416 8.108521 9.392303 10.531094 10.517894 40 H 5.845047 6.076026 7.420160 8.429825 8.270186 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948043 4.905856 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696692 8.495365 5.183616 5.218130 37 H 9.080012 8.276627 9.182621 5.566848 6.814245 38 H 10.967348 8.990300 10.795836 6.949300 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076914 6.391946 7.492120 2.708617 5.603834 41 H 3.371056 5.069976 4.050955 3.173844 4.530288 42 H 3.392062 7.770667 4.605271 6.933632 6.069755 43 H 2.137511 7.887322 3.957579 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297027 6.143966 2.625829 3.063587 47 H 4.436293 8.521728 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738261 10.000985 7.256714 5.387816 42 H 11.086178 12.184610 13.839218 11.506476 9.451130 43 H 9.709743 11.110091 13.067576 11.484916 9.192091 44 H 5.972010 7.013471 8.967374 8.253102 6.073588 45 H 4.766367 5.423532 7.242263 6.626370 4.570989 46 H 5.816784 6.864191 8.428457 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117377 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755865152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211981303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000264 -0.000003284 -0.000002049 2 9 -0.000000497 -0.000001511 -0.000000914 3 9 0.000002399 0.000003109 0.000001486 4 8 0.000000735 0.000000861 0.000000427 5 7 -0.000002260 0.000000603 0.000001109 6 7 -0.000002420 0.000001545 0.000001623 7 7 -0.000002765 0.000002253 0.000002354 8 7 0.000000473 -0.000001001 -0.000000913 9 7 -0.000000071 0.000001692 0.000001124 10 6 -0.000002916 0.000002555 0.000002233 11 6 -0.000002461 0.000001367 0.000001545 12 6 -0.000001426 -0.000000334 0.000000112 13 6 0.000000065 -0.000000126 -0.000000093 14 6 0.000000873 -0.000001257 -0.000001110 15 6 0.000002467 -0.000001093 -0.000001364 16 6 0.000000446 -0.000001779 -0.000001234 17 6 -0.000000521 -0.000002872 -0.000001798 18 6 -0.000000086 -0.000001586 -0.000001011 19 6 -0.000000077 0.000001141 0.000000751 20 6 -0.000000070 -0.000000915 -0.000000621 21 6 -0.000000887 -0.000001436 -0.000000664 22 6 -0.000000905 -0.000000751 -0.000000284 23 6 0.000000015 0.000000393 0.000000318 24 6 0.000000774 0.000000940 0.000000501 25 6 0.000000751 0.000000301 -0.000000048 26 6 0.000000631 0.000000327 0.000000091 27 6 0.000001321 0.000001532 0.000000728 28 6 0.000001652 0.000002007 0.000000848 29 6 0.000001323 0.000001225 0.000000516 30 6 0.000000593 0.000000040 -0.000000095 31 6 0.000000297 -0.000000358 -0.000000389 32 1 -0.000003238 0.000003174 0.000002917 33 1 -0.000002397 0.000000941 0.000001140 34 1 0.000000566 0.000000520 0.000000148 35 1 0.000000437 -0.000002035 -0.000001444 36 1 -0.000000849 -0.000003542 -0.000002186 37 1 -0.000001510 -0.000002343 -0.000001165 38 1 -0.000001504 -0.000001140 -0.000000382 39 1 0.000001369 0.000001872 0.000000889 40 1 0.000001371 0.000000659 0.000000092 41 1 0.000001637 0.000002129 0.000001035 42 1 0.000001613 0.000001597 0.000000668 43 1 0.000000303 -0.000000566 -0.000000445 44 1 -0.000001920 -0.000001040 -0.000000183 45 1 -0.000001815 -0.000000733 -0.000000040 46 1 0.000002944 -0.000000340 -0.000000947 47 1 0.000002962 -0.000001917 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000035 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 64 DE= -5.46D-12 DEPred=-1.70D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00260 0.00294 0.00333 0.00423 0.00845 Eigenvalues --- 0.00900 0.01064 0.01431 0.01549 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02241 0.02243 0.02272 0.02287 0.02436 Eigenvalues --- 0.02487 0.02550 0.03089 0.03317 0.04522 Eigenvalues --- 0.04789 0.04829 0.05170 0.05512 0.05549 Eigenvalues --- 0.05645 0.06010 0.06256 0.06651 0.06886 Eigenvalues --- 0.07686 0.08407 0.08471 0.09461 0.12548 Eigenvalues --- 0.15085 0.15676 0.15769 0.15907 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16025 0.16042 0.16158 0.16889 0.18418 Eigenvalues --- 0.19337 0.19442 0.20835 0.22053 0.22157 Eigenvalues --- 0.22656 0.22981 0.23446 0.23629 0.23945 Eigenvalues --- 0.24369 0.24680 0.24889 0.25005 0.25028 Eigenvalues --- 0.25096 0.25406 0.25847 0.25987 0.27195 Eigenvalues --- 0.28435 0.29418 0.30239 0.30411 0.30948 Eigenvalues --- 0.31722 0.33319 0.34431 0.34469 0.34538 Eigenvalues --- 0.34677 0.34756 0.34982 0.35057 0.35313 Eigenvalues --- 0.35361 0.35391 0.35415 0.35431 0.35495 Eigenvalues --- 0.35777 0.35935 0.36149 0.36512 0.37018 Eigenvalues --- 0.40428 0.41194 0.42003 0.42040 0.42313 Eigenvalues --- 0.43177 0.43788 0.45381 0.45875 0.46358 Eigenvalues --- 0.46495 0.46924 0.47031 0.47310 0.47435 Eigenvalues --- 0.47845 0.47909 0.49146 0.50788 0.52239 Eigenvalues --- 0.52653 0.53777 0.54347 0.55822 0.59327 Eigenvalues --- 0.64331 0.67591 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.77343966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60255174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 -0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00001 0.00001 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56542 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57798 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52829 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00002 -0.00002 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00002 -0.00002 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000029 0.000004 NO Predicted change in Energy=-1.284523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825098 3 9 0 2.451656 9.492839 0.044056 4 8 0 1.048676 8.394976 4.494278 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723950 12.460342 4.473067 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275769 11.919166 10 6 0 3.051933 11.675300 5.531701 11 6 0 1.478444 12.094201 4.228377 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215795 20 6 0 0.113349 6.455743 8.663744 21 6 0 -0.088990 6.423667 10.051638 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325522 10.352126 24 6 0 2.254674 5.360367 8.967738 25 6 0 1.298036 5.921821 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025182 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018663 11.706852 6.015563 33 1 0 0.832335 12.479263 3.452381 34 1 0 0.863559 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985548 6.858354 10.482484 38 1 0 0.698615 5.841793 11.965728 39 1 0 3.168233 4.945607 8.554080 40 1 0 1.458421 5.944608 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527750 10.969054 -0.887543 43 1 0 -1.546211 11.552204 0.428220 44 1 0 -0.971796 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482802 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872009 5.494769 2.820815 0.000000 6 N 5.900391 5.172105 6.070847 3.049363 1.349025 7 N 7.599728 5.296348 5.338198 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339809 9 N 9.345940 12.621066 13.042052 8.930291 10.058106 10 C 7.183446 5.820910 5.936136 3.981182 2.079912 11 C 6.562106 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307132 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060630 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771555 6.005380 6.943342 22 C 6.076017 9.885463 11.550594 6.884274 7.844911 23 C 6.760733 10.151469 11.126323 6.686704 7.898263 24 C 6.290507 9.250254 9.836068 5.538513 7.058354 25 C 4.973173 7.935826 8.919416 4.408838 6.047588 26 C 5.252985 2.376876 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972924 6.895245 6.558678 4.701453 3.121802 33 H 6.741823 3.376799 4.812236 4.220634 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212105 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301136 6.508294 7.186933 38 H 6.778389 10.746546 12.590852 7.903408 8.684981 39 H 7.116042 9.694839 9.675294 5.733469 7.398462 40 H 4.910521 7.321651 7.927348 3.573629 5.574280 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018300 43 H 7.362236 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312027 6.117381 3.363946 2.073313 45 H 3.467064 3.840516 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369980 0.000000 9 N 9.054753 11.118556 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804857 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330167 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123477 10.249037 6.472283 1.163106 8.961485 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428043 8.687607 3.724289 4.831489 7.607554 22 C 7.140844 9.393414 4.867670 3.508739 8.206825 23 C 7.074974 9.270457 5.075589 2.592414 8.036603 24 C 6.278045 8.416170 4.238680 3.510314 7.233281 25 C 5.461790 7.628865 2.857958 4.833288 6.554306 26 C 3.973133 4.237704 4.397290 11.261237 4.555886 27 C 4.306040 4.256419 5.162083 11.415144 4.607974 28 C 5.374687 4.788537 6.517169 12.725478 5.426403 29 C 6.075621 5.274475 7.189312 13.820897 6.123915 30 C 5.844873 5.255026 6.664907 13.702742 6.084075 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492889 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215203 4.952774 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348576 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000905 38 H 7.960795 10.200350 5.828473 3.488161 8.998034 39 H 6.553242 8.562902 4.881166 3.491555 7.378148 40 H 5.082654 7.124914 2.510171 5.649857 6.142081 41 H 4.087137 4.311837 4.908373 10.601510 4.392296 42 H 7.014015 5.981921 8.265830 14.819539 6.933756 43 H 6.649480 5.951452 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837721 2.961514 9.584259 6.563030 47 H 6.612393 7.834053 3.474206 10.542286 7.678917 48 H 6.031916 6.810611 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255312 8.881934 8.854906 8.891195 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465819 21 C 8.277812 6.320315 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873889 23 C 9.144774 7.595418 7.558364 7.516199 7.905342 24 C 8.270949 6.769326 6.535595 6.570652 6.833234 25 C 7.307336 5.578844 5.286445 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546890 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060533 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684905 5.841263 4.953399 5.698791 37 H 8.520517 6.465028 6.754736 6.299440 7.054213 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524640 7.238980 6.883348 7.046530 7.167090 40 H 6.771508 5.112179 4.579713 4.582262 4.737724 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763735 8.699986 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199385 7.934067 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411025 7.713875 32 H 6.739371 7.894309 6.994665 8.745315 7.059638 33 H 5.679148 7.568722 7.151868 11.172777 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648897 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508522 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633072 9.528064 9.278424 8.067603 6.997937 28 C 10.019394 10.912664 10.638099 9.406797 8.363911 29 C 10.783246 11.777615 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078107 31 C 8.911573 10.035403 10.113938 9.080400 7.826860 32 H 7.815034 8.242697 7.965899 7.218370 6.735200 33 H 9.003847 9.957542 10.011635 9.117066 8.071517 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351700 42 H 11.861981 12.843990 12.667138 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959647 44 H 7.011077 8.165899 8.486417 7.727015 6.498544 45 H 5.331033 6.429761 6.739302 6.040868 4.858970 46 H 6.418157 7.396990 7.259363 6.092520 4.865238 47 H 6.812547 7.961430 8.093354 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434324 6.219969 7.009767 7.080843 33 H 3.016659 3.475622 3.844164 3.842934 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450604 11.100095 10.459768 38 H 9.979030 10.546946 11.932391 12.768465 12.311800 39 H 8.082389 8.108491 9.392273 10.531065 10.517867 40 H 5.845014 6.075989 7.420125 8.429793 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905839 0.000000 35 H 2.820246 7.100360 4.729306 3.486570 0.000000 36 H 7.826260 8.696694 8.495388 5.183620 5.218129 37 H 9.080043 8.276681 9.182683 5.566874 6.814255 38 H 10.967371 8.990334 10.795877 6.949319 8.936980 39 H 9.379702 7.271983 9.393600 4.964564 8.061607 40 H 7.076885 6.391834 7.492042 2.708575 5.603826 41 H 3.371056 5.069992 4.050932 3.173843 4.530286 42 H 3.392062 7.770694 4.605263 6.933631 6.069755 43 H 2.137511 7.887341 3.957584 6.553600 4.570695 44 H 2.790853 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625833 3.063587 47 H 4.436293 8.521724 6.748871 3.875792 2.519325 48 H 3.083324 7.767559 5.618450 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256682 5.387776 42 H 11.086180 12.184640 13.839241 11.506447 9.451099 43 H 9.709749 11.110122 13.067599 11.484891 9.192063 44 H 5.972030 7.013523 8.967410 8.253063 6.073544 45 H 4.766383 5.423587 7.242299 6.626328 4.570936 46 H 5.816779 6.864187 8.428457 6.312134 3.970641 47 H 5.434120 7.013607 8.902066 7.516047 5.117411 48 H 6.732826 8.113100 9.909844 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755273080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211389375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000023 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2727 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000236 -0.000003282 -0.000002191 2 9 -0.000000352 -0.000001574 -0.000000950 3 9 0.000002435 0.000003118 0.000001439 4 8 0.000000692 0.000000856 0.000000276 5 7 -0.000002084 0.000001151 0.000000896 6 7 -0.000002250 0.000001403 0.000001660 7 7 -0.000003234 0.000002617 0.000002384 8 7 0.000000335 -0.000000973 -0.000000657 9 7 -0.000000087 0.000001710 0.000001108 10 6 -0.000002813 0.000002159 0.000002380 11 6 -0.000002463 0.000001093 0.000001375 12 6 -0.000001660 -0.000000572 0.000000101 13 6 0.000000310 0.000000045 -0.000000151 14 6 0.000000817 -0.000001433 -0.000000995 15 6 0.000002552 -0.000001003 -0.000001264 16 6 0.000000379 -0.000001705 -0.000001294 17 6 -0.000000433 -0.000002814 -0.000001870 18 6 0.000000031 -0.000001690 -0.000001078 19 6 0.000000063 0.000001037 0.000000864 20 6 -0.000000035 -0.000000926 -0.000000542 21 6 -0.000000857 -0.000001378 -0.000000856 22 6 -0.000000756 -0.000000771 -0.000000312 23 6 -0.000000246 0.000000537 0.000000276 24 6 0.000000693 0.000000951 0.000000371 25 6 0.000000720 0.000000225 0.000000062 26 6 0.000000565 0.000000364 0.000000104 27 6 0.000001425 0.000001554 0.000000632 28 6 0.000001578 0.000001943 0.000001082 29 6 0.000001389 0.000001258 0.000000412 30 6 0.000000646 0.000000039 -0.000000147 31 6 0.000000097 -0.000000349 -0.000000146 32 1 -0.000003148 0.000003229 0.000002939 33 1 -0.000002307 0.000000859 0.000001247 34 1 0.000000563 0.000000452 0.000000308 35 1 0.000000388 -0.000001984 -0.000001468 36 1 -0.000000794 -0.000003581 -0.000002134 37 1 -0.000001535 -0.000002284 -0.000001157 38 1 -0.000001486 -0.000001123 -0.000000380 39 1 0.000001355 0.000001835 0.000000914 40 1 0.000001347 0.000000640 0.000000094 41 1 0.000001598 0.000002161 0.000001006 42 1 0.000001596 0.000001601 0.000000676 43 1 0.000000281 -0.000000560 -0.000000463 44 1 -0.000001944 -0.000001014 -0.000000291 45 1 -0.000001822 -0.000000690 0.000000023 46 1 0.000002901 -0.000000339 -0.000000969 47 1 0.000002936 -0.000001956 -0.000002039 48 1 0.000002849 -0.000000835 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000053 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 65 DE= -4.23D-11 DEPred=-1.28D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00351 0.00450 0.00842 Eigenvalues --- 0.00894 0.01054 0.01429 0.01550 0.01649 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02274 0.02287 0.02434 Eigenvalues --- 0.02488 0.02551 0.03099 0.03326 0.04518 Eigenvalues --- 0.04811 0.04832 0.05172 0.05512 0.05544 Eigenvalues --- 0.05646 0.06009 0.06303 0.06643 0.06875 Eigenvalues --- 0.07603 0.08410 0.08467 0.09456 0.12531 Eigenvalues --- 0.15004 0.15670 0.15746 0.15902 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16025 0.16042 0.16154 0.16857 0.18418 Eigenvalues --- 0.19311 0.19439 0.20893 0.22053 0.22149 Eigenvalues --- 0.22677 0.22980 0.23440 0.23638 0.23944 Eigenvalues --- 0.24357 0.24680 0.24891 0.25002 0.25029 Eigenvalues --- 0.25099 0.25379 0.25845 0.25981 0.27178 Eigenvalues --- 0.28410 0.29419 0.30234 0.30401 0.30966 Eigenvalues --- 0.31599 0.33317 0.34428 0.34469 0.34538 Eigenvalues --- 0.34679 0.34755 0.34976 0.35048 0.35314 Eigenvalues --- 0.35361 0.35391 0.35415 0.35430 0.35495 Eigenvalues --- 0.35770 0.35932 0.36146 0.36508 0.37018 Eigenvalues --- 0.40456 0.41196 0.42001 0.42025 0.42311 Eigenvalues --- 0.43162 0.43745 0.45381 0.45840 0.46385 Eigenvalues --- 0.46517 0.46927 0.47042 0.47304 0.47422 Eigenvalues --- 0.47848 0.47893 0.49099 0.50786 0.52238 Eigenvalues --- 0.52659 0.53800 0.54341 0.55790 0.59346 Eigenvalues --- 0.64251 0.67555 1.26992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.95464806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52044210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.604858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360312 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018654 11.706878 6.015546 33 1 0 0.832299 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698652 5.841864 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599714 5.296338 5.338195 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183438 5.820902 5.936114 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733603 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151093 7.896968 9.060645 20 C 3.980606 7.581418 9.433487 4.692536 5.971661 21 C 4.701471 8.664033 10.771541 6.005364 6.943315 22 C 6.076017 9.885449 11.550582 6.884260 7.844892 23 C 6.760732 10.151468 11.126325 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058398 25 C 4.973171 7.935838 8.919435 4.408857 6.047632 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845133 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972921 6.895237 6.558649 4.701458 3.121802 33 H 6.741800 3.376789 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301109 6.508266 7.186878 38 H 6.778390 10.746524 12.590831 7.903387 8.684944 39 H 7.116039 9.694860 9.675325 5.733498 7.398531 40 H 4.910516 7.321675 7.927383 3.573671 5.574357 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116282 2.312026 6.117379 3.363946 2.073312 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543230 7.773830 2.454793 5.390105 6.759361 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036632 24 C 6.278101 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628928 2.857962 4.833288 6.554372 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256420 5.162085 11.415145 4.607960 28 C 5.374665 4.788531 6.517170 12.725479 5.426383 29 C 6.075601 5.274464 7.189313 13.820898 6.123894 30 C 5.844858 5.255013 6.664906 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121088 36 H 6.833180 8.878411 3.348575 7.721184 8.143065 37 H 6.789314 9.014137 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563004 4.881170 3.491554 7.378251 40 H 5.082744 7.125015 2.510178 5.649857 6.142184 41 H 4.087118 4.311844 4.908376 10.601511 4.392285 42 H 7.013994 5.981907 8.265831 14.819540 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584247 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230868 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558364 7.516197 7.905335 24 C 8.271002 6.769352 6.535609 6.570654 6.833221 25 C 7.307387 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669973 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546892 33 H 1.080694 2.850100 3.517563 4.804599 5.818227 34 H 4.332345 2.655350 1.921439 2.481889 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953399 5.698798 37 H 8.520458 6.464978 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524722 7.239023 6.883374 7.046535 7.167074 40 H 6.771592 5.112231 4.579747 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660332 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508519 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019379 10.912651 10.638100 9.406814 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826874 32 H 7.815018 8.242690 7.965936 7.218450 6.735275 33 H 9.003818 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429739 6.739303 6.040893 4.858998 46 H 6.418156 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009741 7.080823 33 H 3.016671 3.475642 3.844181 3.842943 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100073 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459738 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429263 4.948043 4.905856 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696693 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182623 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272100 9.393675 4.964589 8.061614 40 H 7.076913 6.391945 7.492118 2.708616 5.603834 41 H 3.371056 5.069976 4.050955 3.173844 4.530288 42 H 3.392062 7.770666 4.605270 6.933632 6.069755 43 H 2.137511 7.887321 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297027 6.143966 2.625829 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184611 13.839218 11.506475 9.451130 43 H 9.709743 11.110092 13.067577 11.484916 9.192090 44 H 5.972010 7.013472 8.967375 8.253101 6.073587 45 H 4.766367 5.423533 7.242264 6.626369 4.570988 46 H 5.816784 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755800116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211916256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1472. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000280 -0.000003278 -0.000002056 2 9 -0.000000506 -0.000001505 -0.000000917 3 9 0.000002398 0.000003110 0.000001486 4 8 0.000000727 0.000000861 0.000000438 5 7 -0.000002240 0.000000565 0.000001118 6 7 -0.000002469 0.000001590 0.000001583 7 7 -0.000002711 0.000002275 0.000002324 8 7 0.000000443 -0.000000996 -0.000000900 9 7 -0.000000063 0.000001688 0.000001131 10 6 -0.000002913 0.000002532 0.000002257 11 6 -0.000002510 0.000001349 0.000001596 12 6 -0.000001402 -0.000000317 0.000000114 13 6 0.000000054 -0.000000124 -0.000000097 14 6 0.000000868 -0.000001250 -0.000001116 15 6 0.000002465 -0.000001102 -0.000001367 16 6 0.000000477 -0.000001792 -0.000001229 17 6 -0.000000501 -0.000002880 -0.000001787 18 6 -0.000000068 -0.000001584 -0.000001031 19 6 -0.000000088 0.000001146 0.000000743 20 6 -0.000000074 -0.000000915 -0.000000625 21 6 -0.000000886 -0.000001434 -0.000000676 22 6 -0.000000918 -0.000000742 -0.000000277 23 6 0.000000030 0.000000385 0.000000326 24 6 0.000000771 0.000000941 0.000000487 25 6 0.000000737 0.000000307 -0.000000044 26 6 0.000000638 0.000000322 0.000000089 27 6 0.000001307 0.000001533 0.000000741 28 6 0.000001657 0.000002005 0.000000846 29 6 0.000001321 0.000001225 0.000000516 30 6 0.000000586 0.000000043 -0.000000093 31 6 0.000000316 -0.000000366 -0.000000391 32 1 -0.000003232 0.000003179 0.000002914 33 1 -0.000002393 0.000000947 0.000001137 34 1 0.000000575 0.000000525 0.000000137 35 1 0.000000436 -0.000002040 -0.000001440 36 1 -0.000000853 -0.000003542 -0.000002185 37 1 -0.000001506 -0.000002345 -0.000001165 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001371 0.000001871 0.000000890 40 1 0.000001372 0.000000658 0.000000100 41 1 0.000001636 0.000002130 0.000001034 42 1 0.000001614 0.000001598 0.000000666 43 1 0.000000303 -0.000000566 -0.000000446 44 1 -0.000001916 -0.000001047 -0.000000179 45 1 -0.000001818 -0.000000733 -0.000000051 46 1 0.000002942 -0.000000339 -0.000000948 47 1 0.000002962 -0.000001917 -0.000002015 48 1 0.000002844 -0.000000825 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000036 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 66 DE= 3.23D-11 DEPred=-1.60D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00294 0.00333 0.00423 0.00846 Eigenvalues --- 0.00900 0.01063 0.01432 0.01550 0.01650 Eigenvalues --- 0.01807 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02273 0.02288 0.02436 Eigenvalues --- 0.02487 0.02549 0.03097 0.03325 0.04523 Eigenvalues --- 0.04789 0.04830 0.05170 0.05515 0.05550 Eigenvalues --- 0.05645 0.06011 0.06257 0.06652 0.06887 Eigenvalues --- 0.07687 0.08408 0.08471 0.09463 0.12548 Eigenvalues --- 0.15084 0.15680 0.15770 0.15908 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16026 0.16043 0.16158 0.16889 0.18419 Eigenvalues --- 0.19338 0.19445 0.20847 0.22054 0.22157 Eigenvalues --- 0.22657 0.22982 0.23447 0.23639 0.23947 Eigenvalues --- 0.24374 0.24680 0.24892 0.25006 0.25029 Eigenvalues --- 0.25097 0.25405 0.25847 0.25993 0.27212 Eigenvalues --- 0.28469 0.29429 0.30242 0.30411 0.30952 Eigenvalues --- 0.31748 0.33318 0.34432 0.34471 0.34539 Eigenvalues --- 0.34675 0.34756 0.34982 0.35061 0.35313 Eigenvalues --- 0.35361 0.35391 0.35416 0.35431 0.35496 Eigenvalues --- 0.35779 0.35936 0.36161 0.36514 0.37024 Eigenvalues --- 0.40437 0.41197 0.42000 0.42039 0.42312 Eigenvalues --- 0.43177 0.43787 0.45381 0.45876 0.46368 Eigenvalues --- 0.46524 0.46928 0.47034 0.47312 0.47436 Eigenvalues --- 0.47848 0.47913 0.49160 0.50790 0.52245 Eigenvalues --- 0.52664 0.53794 0.54355 0.55825 0.59333 Eigenvalues --- 0.64344 0.67595 1.27038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.84540006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60351145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000028 0.000004 NO Predicted change in Energy=-1.263280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451656 9.492839 0.044056 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815131 4.275770 11.919166 10 6 0 3.051933 11.675299 5.531701 11 6 0 1.478444 12.094201 4.228378 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215795 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088990 6.423667 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254674 5.360367 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025182 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706851 6.015563 33 1 0 0.832336 12.479263 3.452382 34 1 0 0.863559 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985548 6.858354 10.482484 38 1 0 0.698615 5.841793 11.965728 39 1 0 3.168233 4.945608 8.554080 40 1 0 1.458422 5.944608 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527750 10.969054 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284879 10.075115 6.172402 46 1 0 -0.491647 6.482802 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872010 5.494769 2.820815 0.000000 6 N 5.900391 5.172105 6.070847 3.049363 1.349025 7 N 7.599728 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042051 8.930291 10.058105 10 C 7.183446 5.820910 5.936137 3.981182 2.079912 11 C 6.562107 3.992315 5.022229 3.733587 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296617 9.523714 4.946850 5.864758 18 C 2.542175 6.307132 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060629 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771555 6.005380 6.943342 22 C 6.076017 9.885463 11.550594 6.884274 7.844911 23 C 6.760733 10.151469 11.126323 6.686704 7.898263 24 C 6.290507 9.250254 9.836067 5.538513 7.058353 25 C 4.973173 7.935826 8.919416 4.408838 6.047587 26 C 5.252985 2.376876 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921916 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972924 6.895245 6.558679 4.701452 3.121802 33 H 6.741824 3.376799 4.812236 4.220634 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301136 6.508294 7.186933 38 H 6.778389 10.746546 12.590852 7.903408 8.684980 39 H 7.116042 9.694839 9.675294 5.733468 7.398462 40 H 4.910521 7.321651 7.927348 3.573629 5.574279 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379236 44 H 4.116304 2.312027 6.117381 3.363946 2.073313 45 H 3.467064 3.840516 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804856 0.000000 11 C 2.203912 1.321067 5.609522 11.213215 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481151 19 C 8.123476 10.249035 6.472283 1.163106 8.961484 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270455 5.075589 2.592414 8.036602 24 C 6.278044 8.416169 4.238680 3.510314 7.233279 25 C 5.461789 7.628864 2.857958 4.833288 6.554305 26 C 3.973133 4.237704 4.397290 11.261237 4.555886 27 C 4.306040 4.256419 5.162083 11.415144 4.607974 28 C 5.374687 4.788537 6.517168 12.725477 5.426403 29 C 6.075621 5.274476 7.189312 13.820896 6.123916 30 C 5.844873 5.255026 6.664907 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305839 9.492887 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215203 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121089 36 H 6.833184 8.878423 3.348576 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000904 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553241 8.562900 4.881166 3.491555 7.378146 40 H 5.082653 7.124913 2.510171 5.649857 6.142080 41 H 4.087138 4.311837 4.908373 10.601510 4.392296 42 H 7.014016 5.981921 8.265829 14.819538 6.933757 43 H 6.649481 5.951453 7.426412 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837721 2.961514 9.584259 6.563030 47 H 6.612393 7.834054 3.474206 10.542286 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255312 8.881934 8.854905 8.891195 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320315 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144774 7.595418 7.558364 7.516199 7.905342 24 C 8.270948 6.769326 6.535594 6.570652 6.833234 25 C 7.307335 5.578843 5.286445 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425988 4.669970 31 C 3.567984 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546890 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060533 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520516 6.465028 6.754737 6.299440 7.054213 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524639 7.238980 6.883348 7.046530 7.167091 40 H 6.771507 5.112179 4.579713 4.582262 4.737724 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230339 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520710 10.430581 7.315170 28 C 6.130310 8.517753 7.879993 11.763735 8.699985 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199385 7.934067 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745314 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508522 8.761326 8.637669 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633072 9.528064 9.278424 8.067603 6.997937 28 C 10.019394 10.912664 10.638099 9.406797 8.363911 29 C 10.783246 11.777615 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911573 10.035403 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965898 7.218369 6.735199 33 H 9.003847 9.957541 10.011635 9.117065 8.071517 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961106 8.579662 7.317738 6.351700 42 H 11.861981 12.843990 12.667137 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727015 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858970 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812547 7.961430 8.093354 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434324 6.219970 7.009767 7.080844 33 H 3.016659 3.475622 3.844164 3.842935 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450604 11.100095 10.459769 38 H 9.979030 10.546946 11.932391 12.768465 12.311800 39 H 8.082389 8.108491 9.392273 10.531065 10.517867 40 H 5.845014 6.075989 7.420125 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820246 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080043 8.276680 9.182683 5.566874 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271981 9.393599 4.964564 8.061607 40 H 7.076885 6.391833 7.492041 2.708574 5.603826 41 H 3.371056 5.069992 4.050931 3.173843 4.530286 42 H 3.392062 7.770695 4.605263 6.933631 6.069756 43 H 2.137511 7.887341 3.957585 6.553600 4.570695 44 H 2.790853 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625833 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767559 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506447 9.451098 43 H 9.709750 11.110122 13.067599 11.484891 9.192063 44 H 5.972030 7.013523 8.967410 8.253062 6.073543 45 H 4.766383 5.423587 7.242299 6.626328 4.570935 46 H 5.816779 6.864187 8.428457 6.312135 3.970641 47 H 5.434120 7.013607 8.902066 7.516047 5.117411 48 H 6.732826 8.113100 9.909844 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755283027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211399333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000238 -0.000003280 -0.000002186 2 9 -0.000000345 -0.000001578 -0.000000947 3 9 0.000002438 0.000003118 0.000001438 4 8 0.000000693 0.000000852 0.000000278 5 7 -0.000002076 0.000001180 0.000000913 6 7 -0.000002237 0.000001371 0.000001653 7 7 -0.000003255 0.000002624 0.000002388 8 7 0.000000337 -0.000000974 -0.000000660 9 7 -0.000000090 0.000001712 0.000001106 10 6 -0.000002822 0.000002162 0.000002393 11 6 -0.000002459 0.000001077 0.000001340 12 6 -0.000001662 -0.000000564 0.000000105 13 6 0.000000308 0.000000039 -0.000000153 14 6 0.000000821 -0.000001430 -0.000001001 15 6 0.000002555 -0.000000998 -0.000001265 16 6 0.000000388 -0.000001707 -0.000001297 17 6 -0.000000440 -0.000002815 -0.000001862 18 6 0.000000030 -0.000001686 -0.000001081 19 6 0.000000060 0.000001039 0.000000861 20 6 -0.000000038 -0.000000927 -0.000000544 21 6 -0.000000856 -0.000001378 -0.000000847 22 6 -0.000000746 -0.000000778 -0.000000316 23 6 -0.000000244 0.000000536 0.000000273 24 6 0.000000695 0.000000950 0.000000390 25 6 0.000000722 0.000000223 0.000000061 26 6 0.000000564 0.000000366 0.000000102 27 6 0.000001427 0.000001554 0.000000630 28 6 0.000001576 0.000001943 0.000001082 29 6 0.000001389 0.000001259 0.000000412 30 6 0.000000645 0.000000038 -0.000000143 31 6 0.000000089 -0.000000348 -0.000000146 32 1 -0.000003149 0.000003229 0.000002940 33 1 -0.000002305 0.000000858 0.000001248 34 1 0.000000560 0.000000452 0.000000307 35 1 0.000000389 -0.000001982 -0.000001470 36 1 -0.000000796 -0.000003581 -0.000002135 37 1 -0.000001537 -0.000002283 -0.000001156 38 1 -0.000001486 -0.000001122 -0.000000382 39 1 0.000001352 0.000001836 0.000000914 40 1 0.000001347 0.000000641 0.000000089 41 1 0.000001599 0.000002161 0.000001005 42 1 0.000001596 0.000001601 0.000000675 43 1 0.000000282 -0.000000561 -0.000000462 44 1 -0.000001947 -0.000001013 -0.000000293 45 1 -0.000001822 -0.000000690 0.000000028 46 1 0.000002903 -0.000000339 -0.000000968 47 1 0.000002935 -0.000001955 -0.000002038 48 1 0.000002849 -0.000000833 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001481 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 0.000000054 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 67 DE= 2.05D-11 DEPred=-1.26D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00351 0.00450 0.00842 Eigenvalues --- 0.00894 0.01054 0.01430 0.01552 0.01649 Eigenvalues --- 0.01808 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02157 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02274 0.02287 0.02434 Eigenvalues --- 0.02488 0.02550 0.03109 0.03337 0.04519 Eigenvalues --- 0.04811 0.04832 0.05172 0.05515 0.05545 Eigenvalues --- 0.05646 0.06010 0.06307 0.06643 0.06875 Eigenvalues --- 0.07604 0.08410 0.08468 0.09457 0.12532 Eigenvalues --- 0.15005 0.15672 0.15748 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16026 0.16042 0.16154 0.16858 0.18419 Eigenvalues --- 0.19313 0.19442 0.20898 0.22054 0.22148 Eigenvalues --- 0.22676 0.22982 0.23441 0.23650 0.23944 Eigenvalues --- 0.24361 0.24680 0.24892 0.25003 0.25030 Eigenvalues --- 0.25099 0.25380 0.25845 0.25980 0.27200 Eigenvalues --- 0.28442 0.29430 0.30237 0.30401 0.30967 Eigenvalues --- 0.31606 0.33316 0.34429 0.34471 0.34539 Eigenvalues --- 0.34679 0.34755 0.34977 0.35050 0.35315 Eigenvalues --- 0.35361 0.35392 0.35416 0.35430 0.35497 Eigenvalues --- 0.35771 0.35933 0.36157 0.36510 0.37024 Eigenvalues --- 0.40454 0.41198 0.41997 0.42027 0.42311 Eigenvalues --- 0.43161 0.43744 0.45381 0.45841 0.46389 Eigenvalues --- 0.46542 0.46930 0.47049 0.47306 0.47424 Eigenvalues --- 0.47854 0.47897 0.49112 0.50790 0.52242 Eigenvalues --- 0.52673 0.53822 0.54350 0.55793 0.59351 Eigenvalues --- 0.64254 0.67558 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.15992355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51947160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000028 0.000004 NO Predicted change in Energy=-1.641917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360312 8.967732 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832299 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698652 5.841864 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944526 7.063049 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599715 5.296338 5.338195 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936114 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151093 7.896968 9.060645 20 C 3.980606 7.581418 9.433487 4.692536 5.971661 21 C 4.701471 8.664033 10.771541 6.005364 6.943315 22 C 6.076017 9.885449 11.550582 6.884260 7.844892 23 C 6.760732 10.151468 11.126325 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058398 25 C 4.973171 7.935838 8.919435 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972921 6.895236 6.558649 4.701458 3.121802 33 H 6.741800 3.376789 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301109 6.508266 7.186878 38 H 6.778390 10.746525 12.590831 7.903387 8.684945 39 H 7.116039 9.694860 9.675325 5.733498 7.398531 40 H 4.910516 7.321675 7.927383 3.573671 5.574357 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362229 2.559426 4.513481 5.764925 5.379226 44 H 4.116282 2.312026 6.117379 3.363946 2.073312 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937655 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428021 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256420 5.162085 11.415145 4.607960 28 C 5.374665 4.788531 6.517170 12.725479 5.426383 29 C 6.075601 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255013 6.664906 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121088 36 H 6.833181 8.878411 3.348575 7.721184 8.143065 37 H 6.789315 9.014138 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563004 4.881170 3.491554 7.378251 40 H 5.082744 7.125015 2.510178 5.649857 6.142185 41 H 4.087118 4.311845 4.908376 10.601511 4.392285 42 H 7.013994 5.981907 8.265831 14.819540 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584247 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324776 7.873888 23 C 9.144793 7.595421 7.558364 7.516197 7.905335 24 C 8.271002 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844299 4.425988 4.669973 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546892 33 H 1.080694 2.850100 3.517563 4.804599 5.818227 34 H 4.332345 2.655350 1.921439 2.481889 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660332 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508519 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855410 6.654591 27 C 8.633057 9.528052 9.278425 8.067620 6.997955 28 C 10.019379 10.912651 10.638100 9.406814 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826874 32 H 7.815019 8.242691 7.965937 7.218450 6.735275 33 H 9.003819 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429739 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009741 7.080823 33 H 3.016671 3.475642 3.844181 3.842943 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100073 36 H 7.271950 8.292410 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276631 9.182623 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272101 9.393675 4.964589 8.061614 40 H 7.076913 6.391945 7.492118 2.708616 5.603834 41 H 3.371056 5.069976 4.050955 3.173845 4.530288 42 H 3.392062 7.770666 4.605270 6.933632 6.069755 43 H 2.137511 7.887321 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297028 6.143966 2.625829 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184611 13.839218 11.506475 9.451130 43 H 9.709743 11.110092 13.067577 11.484915 9.192090 44 H 5.972010 7.013472 8.967375 8.253101 6.073587 45 H 4.766367 5.423534 7.242264 6.626369 4.570988 46 H 5.816784 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755777175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211893312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2605 2489. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000284 -0.000003277 -0.000002058 2 9 -0.000000510 -0.000001502 -0.000000917 3 9 0.000002397 0.000003110 0.000001487 4 8 0.000000729 0.000000862 0.000000440 5 7 -0.000002242 0.000000551 0.000001112 6 7 -0.000002476 0.000001605 0.000001590 7 7 -0.000002702 0.000002270 0.000002321 8 7 0.000000441 -0.000000993 -0.000000899 9 7 -0.000000059 0.000001685 0.000001135 10 6 -0.000002906 0.000002531 0.000002251 11 6 -0.000002516 0.000001358 0.000001609 12 6 -0.000001398 -0.000000318 0.000000110 13 6 0.000000048 -0.000000124 -0.000000097 14 6 0.000000867 -0.000001248 -0.000001115 15 6 0.000002463 -0.000001106 -0.000001367 16 6 0.000000477 -0.000001795 -0.000001229 17 6 -0.000000493 -0.000002881 -0.000001791 18 6 -0.000000069 -0.000001589 -0.000001026 19 6 -0.000000091 0.000001148 0.000000740 20 6 -0.000000074 -0.000000914 -0.000000628 21 6 -0.000000885 -0.000001436 -0.000000678 22 6 -0.000000923 -0.000000739 -0.000000275 23 6 0.000000032 0.000000384 0.000000326 24 6 0.000000770 0.000000941 0.000000481 25 6 0.000000736 0.000000308 -0.000000042 26 6 0.000000641 0.000000319 0.000000090 27 6 0.000001307 0.000001533 0.000000742 28 6 0.000001655 0.000002008 0.000000844 29 6 0.000001322 0.000001223 0.000000517 30 6 0.000000587 0.000000044 -0.000000095 31 6 0.000000319 -0.000000366 -0.000000395 32 1 -0.000003232 0.000003179 0.000002913 33 1 -0.000002393 0.000000948 0.000001138 34 1 0.000000577 0.000000525 0.000000137 35 1 0.000000436 -0.000002042 -0.000001439 36 1 -0.000000853 -0.000003541 -0.000002186 37 1 -0.000001506 -0.000002346 -0.000001165 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001371 0.000001871 0.000000889 40 1 0.000001372 0.000000657 0.000000102 41 1 0.000001636 0.000002129 0.000001034 42 1 0.000001613 0.000001598 0.000000667 43 1 0.000000303 -0.000000566 -0.000000446 44 1 -0.000001915 -0.000001048 -0.000000178 45 1 -0.000001818 -0.000000735 -0.000000052 46 1 0.000002942 -0.000000339 -0.000000948 47 1 0.000002962 -0.000001918 -0.000002016 48 1 0.000002844 -0.000000825 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000037 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 68 DE= -2.09D-11 DEPred=-1.64D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00294 0.00333 0.00423 0.00846 Eigenvalues --- 0.00900 0.01063 0.01433 0.01551 0.01650 Eigenvalues --- 0.01808 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02274 0.02288 0.02437 Eigenvalues --- 0.02488 0.02549 0.03107 0.03336 0.04523 Eigenvalues --- 0.04789 0.04831 0.05170 0.05517 0.05550 Eigenvalues --- 0.05645 0.06012 0.06259 0.06652 0.06888 Eigenvalues --- 0.07687 0.08408 0.08471 0.09464 0.12549 Eigenvalues --- 0.15084 0.15682 0.15772 0.15908 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16027 0.16044 0.16157 0.16890 0.18418 Eigenvalues --- 0.19338 0.19447 0.20852 0.22054 0.22158 Eigenvalues --- 0.22657 0.22983 0.23447 0.23650 0.23949 Eigenvalues --- 0.24378 0.24680 0.24894 0.25007 0.25030 Eigenvalues --- 0.25097 0.25406 0.25847 0.25995 0.27235 Eigenvalues --- 0.28499 0.29438 0.30244 0.30411 0.30952 Eigenvalues --- 0.31766 0.33317 0.34432 0.34471 0.34540 Eigenvalues --- 0.34675 0.34756 0.34983 0.35063 0.35314 Eigenvalues --- 0.35361 0.35391 0.35417 0.35432 0.35498 Eigenvalues --- 0.35780 0.35937 0.36173 0.36514 0.37029 Eigenvalues --- 0.40441 0.41199 0.41998 0.42040 0.42312 Eigenvalues --- 0.43176 0.43791 0.45381 0.45877 0.46371 Eigenvalues --- 0.46542 0.46930 0.47039 0.47313 0.47439 Eigenvalues --- 0.47851 0.47916 0.49165 0.50795 0.52246 Eigenvalues --- 0.52678 0.53812 0.54364 0.55827 0.59335 Eigenvalues --- 0.64352 0.67600 1.27062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.94718298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60427170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.289367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451656 9.492838 0.044056 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815131 4.275770 11.919166 10 6 0 3.051934 11.675299 5.531701 11 6 0 1.478445 12.094201 4.228378 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387631 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215795 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423667 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360368 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025182 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706850 6.015563 33 1 0 0.832336 12.479263 3.452382 34 1 0 0.863559 7.954281 5.347328 35 1 0 -2.244388 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985548 6.858353 10.482484 38 1 0 0.698615 5.841793 11.965728 39 1 0 3.168233 4.945609 8.554080 40 1 0 1.458422 5.944609 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527750 10.969054 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284879 10.075115 6.172402 46 1 0 -0.491647 6.482802 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343701 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872010 5.494769 2.820815 0.000000 6 N 5.900391 5.172105 6.070847 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042051 8.930291 10.058105 10 C 7.183446 5.820910 5.936137 3.981182 2.079912 11 C 6.562107 3.992315 5.022229 3.733587 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296617 9.523714 4.946850 5.864758 18 C 2.542175 6.307132 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060629 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771555 6.005380 6.943342 22 C 6.076017 9.885463 11.550594 6.884274 7.844911 23 C 6.760733 10.151469 11.126323 6.686704 7.898262 24 C 6.290507 9.250254 9.836067 5.538513 7.058353 25 C 4.973173 7.935826 8.919416 4.408838 6.047586 26 C 5.252985 2.376876 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921916 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972924 6.895245 6.558679 4.701452 3.121802 33 H 6.741824 3.376799 4.812236 4.220634 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301136 6.508294 7.186933 38 H 6.778389 10.746546 12.590852 7.903408 8.684980 39 H 7.116042 9.694838 9.675293 5.733468 7.398461 40 H 4.910522 7.321651 7.927348 3.573629 5.574279 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379236 44 H 4.116304 2.312027 6.117381 3.363946 2.073313 45 H 3.467064 3.840516 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249035 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074973 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233279 25 C 5.461788 7.628863 2.857958 4.833288 6.554304 26 C 3.973133 4.237704 4.397290 11.261237 4.555886 27 C 4.306040 4.256419 5.162083 11.415144 4.607974 28 C 5.374688 4.788537 6.517168 12.725477 5.426403 29 C 6.075622 5.274476 7.189312 13.820896 6.123916 30 C 5.844873 5.255027 6.664907 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492887 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121089 36 H 6.833184 8.878423 3.348576 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000904 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553240 8.562899 4.881166 3.491555 7.378145 40 H 5.082652 7.124912 2.510171 5.649857 6.142079 41 H 4.087138 4.311837 4.908373 10.601510 4.392296 42 H 7.014016 5.981922 8.265829 14.819538 6.933757 43 H 6.649481 5.951453 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837721 2.961514 9.584259 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270948 6.769325 6.535594 6.570652 6.833234 25 C 7.307335 5.578843 5.286445 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545127 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425988 4.669970 31 C 3.567984 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546890 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060533 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524638 7.238979 6.883348 7.046530 7.167091 40 H 6.771506 5.112178 4.579712 4.582262 4.737725 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230339 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520710 10.430581 7.315170 28 C 6.130310 8.517753 7.879993 11.763735 8.699985 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199385 7.934067 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745313 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508522 8.761326 8.637669 13.546557 9.826083 44 H 3.365433 5.085538 4.956774 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633072 9.528064 9.278424 8.067603 6.997937 28 C 10.019394 10.912664 10.638099 9.406797 8.363911 29 C 10.783246 11.777615 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911573 10.035403 10.113938 9.080400 7.826860 32 H 7.815033 8.242696 7.965897 7.218368 6.735198 33 H 9.003847 9.957541 10.011634 9.117064 8.071516 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579662 7.317738 6.351700 42 H 11.861981 12.843990 12.667137 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812546 7.961430 8.093354 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219970 7.009767 7.080844 33 H 3.016659 3.475622 3.844164 3.842935 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450604 11.100096 10.459769 38 H 9.979031 10.546946 11.932391 12.768465 12.311800 39 H 8.082388 8.108491 9.392272 10.531064 10.517867 40 H 5.845014 6.075989 7.420125 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820246 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080043 8.276681 9.182683 5.566874 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271980 9.393598 4.964564 8.061607 40 H 7.076885 6.391832 7.492040 2.708574 5.603826 41 H 3.371056 5.069992 4.050931 3.173843 4.530286 42 H 3.392062 7.770695 4.605263 6.933631 6.069756 43 H 2.137511 7.887341 3.957585 6.553600 4.570695 44 H 2.790853 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767559 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506446 9.451098 43 H 9.709750 11.110122 13.067599 11.484890 9.192063 44 H 5.972030 7.013524 8.967410 8.253062 6.073543 45 H 4.766383 5.423587 7.242300 6.626327 4.570935 46 H 5.816779 6.864187 8.428457 6.312135 3.970641 47 H 5.434119 7.013607 8.902066 7.516047 5.117411 48 H 6.732826 8.113100 9.909844 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755264756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211381068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1628 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000237 -0.000003281 -0.000002184 2 9 -0.000000341 -0.000001580 -0.000000949 3 9 0.000002441 0.000003117 0.000001436 4 8 0.000000691 0.000000852 0.000000274 5 7 -0.000002077 0.000001195 0.000000918 6 7 -0.000002229 0.000001358 0.000001650 7 7 -0.000003263 0.000002631 0.000002390 8 7 0.000000337 -0.000000977 -0.000000663 9 7 -0.000000095 0.000001715 0.000001102 10 6 -0.000002828 0.000002160 0.000002396 11 6 -0.000002453 0.000001066 0.000001329 12 6 -0.000001665 -0.000000566 0.000000107 13 6 0.000000310 0.000000041 -0.000000155 14 6 0.000000822 -0.000001434 -0.000001001 15 6 0.000002558 -0.000000994 -0.000001264 16 6 0.000000393 -0.000001704 -0.000001297 17 6 -0.000000447 -0.000002816 -0.000001860 18 6 0.000000030 -0.000001681 -0.000001083 19 6 0.000000063 0.000001037 0.000000864 20 6 -0.000000038 -0.000000929 -0.000000543 21 6 -0.000000856 -0.000001376 -0.000000845 22 6 -0.000000739 -0.000000782 -0.000000318 23 6 -0.000000246 0.000000537 0.000000273 24 6 0.000000696 0.000000950 0.000000397 25 6 0.000000721 0.000000222 0.000000060 26 6 0.000000564 0.000000367 0.000000102 27 6 0.000001428 0.000001554 0.000000630 28 6 0.000001574 0.000001942 0.000001086 29 6 0.000001390 0.000001260 0.000000410 30 6 0.000000644 0.000000037 -0.000000140 31 6 0.000000084 -0.000000346 -0.000000142 32 1 -0.000003149 0.000003229 0.000002940 33 1 -0.000002305 0.000000858 0.000001248 34 1 0.000000557 0.000000451 0.000000308 35 1 0.000000389 -0.000001981 -0.000001472 36 1 -0.000000796 -0.000003582 -0.000002134 37 1 -0.000001538 -0.000002282 -0.000001157 38 1 -0.000001486 -0.000001122 -0.000000382 39 1 0.000001351 0.000001836 0.000000914 40 1 0.000001347 0.000000642 0.000000086 41 1 0.000001599 0.000002161 0.000001005 42 1 0.000001596 0.000001602 0.000000674 43 1 0.000000282 -0.000000561 -0.000000463 44 1 -0.000001947 -0.000001011 -0.000000294 45 1 -0.000001821 -0.000000689 0.000000030 46 1 0.000002902 -0.000000339 -0.000000967 47 1 0.000002934 -0.000001955 -0.000002037 48 1 0.000002849 -0.000000833 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001481 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 0.000000054 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 69 DE= -1.55D-11 DEPred=-1.29D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00352 0.00450 0.00843 Eigenvalues --- 0.00894 0.01054 0.01431 0.01553 0.01649 Eigenvalues --- 0.01808 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02275 0.02288 0.02435 Eigenvalues --- 0.02488 0.02550 0.03121 0.03351 0.04520 Eigenvalues --- 0.04812 0.04833 0.05172 0.05517 0.05545 Eigenvalues --- 0.05646 0.06011 0.06309 0.06643 0.06875 Eigenvalues --- 0.07604 0.08410 0.08468 0.09459 0.12533 Eigenvalues --- 0.15006 0.15674 0.15750 0.15903 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16026 0.16043 0.16153 0.16860 0.18419 Eigenvalues --- 0.19315 0.19443 0.20901 0.22054 0.22148 Eigenvalues --- 0.22676 0.22983 0.23442 0.23662 0.23944 Eigenvalues --- 0.24365 0.24680 0.24893 0.25004 0.25030 Eigenvalues --- 0.25100 0.25381 0.25845 0.25980 0.27222 Eigenvalues --- 0.28474 0.29438 0.30240 0.30401 0.30966 Eigenvalues --- 0.31617 0.33316 0.34429 0.34471 0.34540 Eigenvalues --- 0.34679 0.34755 0.34977 0.35051 0.35315 Eigenvalues --- 0.35361 0.35392 0.35416 0.35430 0.35499 Eigenvalues --- 0.35772 0.35934 0.36169 0.36510 0.37029 Eigenvalues --- 0.40453 0.41198 0.41994 0.42031 0.42311 Eigenvalues --- 0.43160 0.43745 0.45381 0.45842 0.46391 Eigenvalues --- 0.46558 0.46931 0.47053 0.47307 0.47427 Eigenvalues --- 0.47857 0.47899 0.49118 0.50795 0.52243 Eigenvalues --- 0.52685 0.53839 0.54360 0.55795 0.59353 Eigenvalues --- 0.64260 0.67562 1.27045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.32163115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51855857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 -0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000029 0.000004 NO Predicted change in Energy=-1.685435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102094 6 7 0 2.097040 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967732 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832299 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698652 5.841864 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944526 7.063049 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338195 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936114 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151093 7.896968 9.060645 20 C 3.980606 7.581418 9.433487 4.692536 5.971661 21 C 4.701471 8.664033 10.771541 6.005364 6.943315 22 C 6.076017 9.885449 11.550582 6.884260 7.844892 23 C 6.760732 10.151468 11.126325 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973171 7.935838 8.919435 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895236 6.558649 4.701458 3.121802 33 H 6.741800 3.376788 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301109 6.508266 7.186878 38 H 6.778390 10.746524 12.590831 7.903387 8.684945 39 H 7.116039 9.694860 9.675326 5.733498 7.398531 40 H 4.910516 7.321675 7.927384 3.573671 5.574357 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379226 44 H 4.116282 2.312026 6.117379 3.363946 2.073312 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937655 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428021 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206815 23 C 7.074995 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416239 4.238682 3.510313 7.233351 25 C 5.461846 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256420 5.162085 11.415145 4.607960 28 C 5.374664 4.788531 6.517170 12.725479 5.426383 29 C 6.075601 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255013 6.664906 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121088 36 H 6.833181 8.878411 3.348575 7.721184 8.143065 37 H 6.789315 9.014138 4.065520 5.637404 8.000851 38 H 7.960762 10.200314 5.828468 3.488161 8.998001 39 H 6.553325 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125015 2.510178 5.649857 6.142185 41 H 4.087117 4.311845 4.908376 10.601511 4.392285 42 H 7.013994 5.981907 8.265831 14.819540 6.933733 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558364 7.516197 7.905335 24 C 8.271002 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499369 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844299 4.425988 4.669973 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546892 33 H 1.080694 2.850100 3.517563 4.804599 5.818227 34 H 4.332345 2.655350 1.921439 2.481889 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994679 8.745359 7.059661 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660332 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508519 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019379 10.912651 10.638100 9.406814 8.363929 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826874 32 H 7.815019 8.242691 7.965937 7.218451 6.735275 33 H 9.003819 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429739 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009741 7.080823 33 H 3.016671 3.475642 3.844181 3.842943 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459738 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276631 9.182623 5.566848 6.814245 38 H 10.967349 8.990304 10.795838 6.949301 8.936974 39 H 9.379727 7.272101 9.393676 4.964589 8.061614 40 H 7.076913 6.391946 7.492119 2.708616 5.603834 41 H 3.371056 5.069976 4.050955 3.173845 4.530288 42 H 3.392062 7.770665 4.605270 6.933632 6.069755 43 H 2.137511 7.887321 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297028 6.143966 2.625828 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184611 13.839218 11.506475 9.451130 43 H 9.709743 11.110092 13.067577 11.484916 9.192090 44 H 5.972010 7.013472 8.967375 8.253101 6.073587 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816784 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755764689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211880826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000287 -0.000003276 -0.000002059 2 9 -0.000000511 -0.000001502 -0.000000916 3 9 0.000002397 0.000003109 0.000001487 4 8 0.000000731 0.000000860 0.000000444 5 7 -0.000002243 0.000000550 0.000001113 6 7 -0.000002478 0.000001610 0.000001590 7 7 -0.000002700 0.000002269 0.000002322 8 7 0.000000440 -0.000000989 -0.000000898 9 7 -0.000000057 0.000001684 0.000001137 10 6 -0.000002903 0.000002529 0.000002250 11 6 -0.000002519 0.000001357 0.000001609 12 6 -0.000001397 -0.000000317 0.000000108 13 6 0.000000044 -0.000000125 -0.000000097 14 6 0.000000867 -0.000001245 -0.000001115 15 6 0.000002461 -0.000001108 -0.000001368 16 6 0.000000477 -0.000001798 -0.000001230 17 6 -0.000000489 -0.000002880 -0.000001793 18 6 -0.000000069 -0.000001593 -0.000001025 19 6 -0.000000093 0.000001149 0.000000739 20 6 -0.000000073 -0.000000912 -0.000000630 21 6 -0.000000885 -0.000001437 -0.000000679 22 6 -0.000000926 -0.000000737 -0.000000274 23 6 0.000000033 0.000000384 0.000000326 24 6 0.000000769 0.000000941 0.000000479 25 6 0.000000736 0.000000309 -0.000000042 26 6 0.000000640 0.000000319 0.000000090 27 6 0.000001307 0.000001533 0.000000742 28 6 0.000001654 0.000002009 0.000000844 29 6 0.000001323 0.000001223 0.000000517 30 6 0.000000587 0.000000044 -0.000000096 31 6 0.000000319 -0.000000366 -0.000000396 32 1 -0.000003232 0.000003179 0.000002914 33 1 -0.000002393 0.000000949 0.000001138 34 1 0.000000579 0.000000524 0.000000137 35 1 0.000000436 -0.000002042 -0.000001438 36 1 -0.000000854 -0.000003540 -0.000002187 37 1 -0.000001505 -0.000002346 -0.000001164 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001372 0.000001871 0.000000889 40 1 0.000001372 0.000000656 0.000000104 41 1 0.000001636 0.000002129 0.000001034 42 1 0.000001613 0.000001598 0.000000668 43 1 0.000000303 -0.000000566 -0.000000446 44 1 -0.000001916 -0.000001048 -0.000000177 45 1 -0.000001818 -0.000000735 -0.000000053 46 1 0.000002942 -0.000000340 -0.000000948 47 1 0.000002963 -0.000001918 -0.000002016 48 1 0.000002843 -0.000000825 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 70 DE= 0.00D+00 DEPred=-1.69D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00260 0.00293 0.00333 0.00423 0.00846 Eigenvalues --- 0.00900 0.01063 0.01435 0.01552 0.01650 Eigenvalues --- 0.01808 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02275 0.02289 0.02437 Eigenvalues --- 0.02488 0.02548 0.03118 0.03349 0.04524 Eigenvalues --- 0.04789 0.04832 0.05170 0.05519 0.05551 Eigenvalues --- 0.05645 0.06013 0.06261 0.06652 0.06889 Eigenvalues --- 0.07688 0.08408 0.08471 0.09465 0.12550 Eigenvalues --- 0.15084 0.15685 0.15774 0.15909 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16027 0.16045 0.16157 0.16892 0.18417 Eigenvalues --- 0.19339 0.19450 0.20855 0.22054 0.22157 Eigenvalues --- 0.22658 0.22984 0.23448 0.23661 0.23950 Eigenvalues --- 0.24382 0.24680 0.24894 0.25007 0.25030 Eigenvalues --- 0.25098 0.25406 0.25847 0.25996 0.27258 Eigenvalues --- 0.28528 0.29445 0.30248 0.30410 0.30952 Eigenvalues --- 0.31776 0.33317 0.34432 0.34472 0.34541 Eigenvalues --- 0.34675 0.34757 0.34984 0.35063 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35432 0.35499 Eigenvalues --- 0.35781 0.35938 0.36186 0.36515 0.37033 Eigenvalues --- 0.40444 0.41200 0.41997 0.42043 0.42312 Eigenvalues --- 0.43176 0.43793 0.45382 0.45878 0.46371 Eigenvalues --- 0.46551 0.46931 0.47042 0.47314 0.47442 Eigenvalues --- 0.47853 0.47918 0.49168 0.50801 0.52248 Eigenvalues --- 0.52690 0.53827 0.54374 0.55830 0.59338 Eigenvalues --- 0.64360 0.67604 1.27084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.97779350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60491169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 -0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.313238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451656 9.492838 0.044055 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460340 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815131 4.275770 11.919166 10 6 0 3.051934 11.675298 5.531701 11 6 0 1.478445 12.094201 4.228378 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387631 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017755 4.747234 11.215795 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360368 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706850 6.015564 33 1 0 0.832337 12.479263 3.452381 34 1 0 0.863559 7.954281 5.347328 35 1 0 -2.244388 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858353 10.482484 38 1 0 0.698615 5.841792 11.965728 39 1 0 3.168234 4.945609 8.554080 40 1 0 1.458422 5.944609 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527750 10.969054 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284879 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872010 5.494770 2.820815 0.000000 6 N 5.900391 5.172105 6.070848 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042052 8.930291 10.058105 10 C 7.183446 5.820910 5.936137 3.981182 2.079912 11 C 6.562107 3.992315 5.022229 3.733587 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296617 9.523714 4.946850 5.864758 18 C 2.542175 6.307132 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060628 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771555 6.005381 6.943342 22 C 6.076017 9.885463 11.550594 6.884274 7.844911 23 C 6.760733 10.151469 11.126323 6.686704 7.898262 24 C 6.290508 9.250254 9.836067 5.538513 7.058352 25 C 4.973173 7.935826 8.919416 4.408838 6.047586 26 C 5.252985 2.376876 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921916 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972924 6.895245 6.558679 4.701452 3.121802 33 H 6.741824 3.376799 4.812236 4.220634 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301136 6.508294 7.186933 38 H 6.778389 10.746546 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675293 5.733468 7.398460 40 H 4.910522 7.321651 7.927347 3.573628 5.574278 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379236 44 H 4.116304 2.312027 6.117381 3.363946 2.073313 45 H 3.467064 3.840516 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118553 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249035 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074973 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233278 25 C 5.461788 7.628863 2.857958 4.833288 6.554304 26 C 3.973133 4.237704 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517168 12.725477 5.426404 29 C 6.075622 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255027 6.664907 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492886 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121089 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553239 8.562899 4.881166 3.491555 7.378144 40 H 5.082652 7.124911 2.510171 5.649857 6.142078 41 H 4.087138 4.311837 4.908373 10.601510 4.392296 42 H 7.014016 5.981922 8.265829 14.819538 6.933757 43 H 6.649481 5.951453 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833234 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425988 4.669969 31 C 3.567984 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546890 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978343 8.251572 8.485376 8.259169 8.860078 39 H 8.524638 7.238979 6.883348 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582262 4.737725 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323761 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230339 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869854 7.216866 6.520710 10.430581 7.315170 28 C 6.130310 8.517753 7.879993 11.763735 8.699985 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199385 7.934067 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745313 7.059636 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508522 8.761326 8.637669 13.546557 9.826083 44 H 3.365433 5.085538 4.956774 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703924 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654575 27 C 8.633073 9.528065 9.278424 8.067603 6.997937 28 C 10.019394 10.912664 10.638099 9.406797 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911574 10.035403 10.113938 9.080400 7.826860 32 H 7.815033 8.242695 7.965897 7.218367 6.735198 33 H 9.003847 9.957541 10.011634 9.117064 8.071516 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579662 7.317738 6.351700 42 H 11.861981 12.843990 12.667137 11.470231 10.367492 43 H 11.001616 12.151914 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812546 7.961430 8.093354 7.110580 5.799037 48 H 7.820032 8.912546 8.891834 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219970 7.009768 7.080844 33 H 3.016659 3.475622 3.844164 3.842935 3.421605 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450604 11.100096 10.459769 38 H 9.979031 10.546946 11.932391 12.768465 12.311800 39 H 8.082388 8.108490 9.392272 10.531064 10.517867 40 H 5.845014 6.075989 7.420124 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820246 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080043 8.276681 9.182683 5.566874 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271979 9.393598 4.964564 8.061607 40 H 7.076884 6.391831 7.492040 2.708574 5.603826 41 H 3.371056 5.069992 4.050931 3.173843 4.530286 42 H 3.392062 7.770696 4.605263 6.933631 6.069756 43 H 2.137511 7.887342 3.957585 6.553600 4.570695 44 H 2.790853 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506446 9.451098 43 H 9.709750 11.110122 13.067599 11.484890 9.192063 44 H 5.972031 7.013524 8.967410 8.253062 6.073543 45 H 4.766383 5.423588 7.242300 6.626327 4.570935 46 H 5.816779 6.864187 8.428457 6.312135 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909844 8.021485 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755260797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211377110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2198. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000235 -0.000003282 -0.000002183 2 9 -0.000000340 -0.000001579 -0.000000953 3 9 0.000002442 0.000003117 0.000001435 4 8 0.000000690 0.000000855 0.000000268 5 7 -0.000002077 0.000001195 0.000000913 6 7 -0.000002228 0.000001359 0.000001653 7 7 -0.000003263 0.000002632 0.000002387 8 7 0.000000335 -0.000000981 -0.000000666 9 7 -0.000000098 0.000001717 0.000001099 10 6 -0.000002830 0.000002158 0.000002396 11 6 -0.000002452 0.000001068 0.000001334 12 6 -0.000001666 -0.000000571 0.000000107 13 6 0.000000312 0.000000044 -0.000000154 14 6 0.000000823 -0.000001439 -0.000001000 15 6 0.000002560 -0.000000991 -0.000001262 16 6 0.000000397 -0.000001701 -0.000001296 17 6 -0.000000451 -0.000002817 -0.000001859 18 6 0.000000031 -0.000001675 -0.000001083 19 6 0.000000066 0.000001035 0.000000867 20 6 -0.000000038 -0.000000930 -0.000000541 21 6 -0.000000855 -0.000001375 -0.000000845 22 6 -0.000000735 -0.000000784 -0.000000320 23 6 -0.000000249 0.000000538 0.000000273 24 6 0.000000697 0.000000950 0.000000400 25 6 0.000000721 0.000000221 0.000000059 26 6 0.000000566 0.000000366 0.000000104 27 6 0.000001428 0.000001554 0.000000630 28 6 0.000001571 0.000001942 0.000001088 29 6 0.000001391 0.000001260 0.000000409 30 6 0.000000644 0.000000037 -0.000000139 31 6 0.000000082 -0.000000345 -0.000000141 32 1 -0.000003149 0.000003229 0.000002939 33 1 -0.000002305 0.000000858 0.000001248 34 1 0.000000553 0.000000451 0.000000308 35 1 0.000000389 -0.000001982 -0.000001472 36 1 -0.000000796 -0.000003583 -0.000002134 37 1 -0.000001539 -0.000002282 -0.000001157 38 1 -0.000001486 -0.000001121 -0.000000382 39 1 0.000001351 0.000001836 0.000000913 40 1 0.000001347 0.000000642 0.000000084 41 1 0.000001599 0.000002161 0.000001005 42 1 0.000001596 0.000001601 0.000000675 43 1 0.000000282 -0.000000561 -0.000000463 44 1 -0.000001946 -0.000001010 -0.000000295 45 1 -0.000001820 -0.000000688 0.000000032 46 1 0.000002902 -0.000000338 -0.000000967 47 1 0.000002934 -0.000001956 -0.000002038 48 1 0.000002849 -0.000000833 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000055 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 71 DE= 3.87D-11 DEPred=-1.31D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00352 0.00450 0.00843 Eigenvalues --- 0.00894 0.01054 0.01432 0.01554 0.01649 Eigenvalues --- 0.01808 0.01906 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02276 0.02289 0.02435 Eigenvalues --- 0.02489 0.02550 0.03130 0.03366 0.04521 Eigenvalues --- 0.04812 0.04834 0.05172 0.05519 0.05546 Eigenvalues --- 0.05646 0.06012 0.06309 0.06643 0.06875 Eigenvalues --- 0.07605 0.08410 0.08469 0.09460 0.12534 Eigenvalues --- 0.15006 0.15676 0.15752 0.15904 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16027 0.16044 0.16153 0.16861 0.18419 Eigenvalues --- 0.19316 0.19445 0.20904 0.22054 0.22147 Eigenvalues --- 0.22676 0.22984 0.23442 0.23673 0.23944 Eigenvalues --- 0.24369 0.24680 0.24893 0.25004 0.25031 Eigenvalues --- 0.25100 0.25383 0.25845 0.25980 0.27243 Eigenvalues --- 0.28507 0.29444 0.30244 0.30401 0.30964 Eigenvalues --- 0.31630 0.33316 0.34430 0.34472 0.34541 Eigenvalues --- 0.34679 0.34756 0.34978 0.35051 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35430 0.35500 Eigenvalues --- 0.35773 0.35935 0.36181 0.36511 0.37033 Eigenvalues --- 0.40454 0.41199 0.41993 0.42034 0.42310 Eigenvalues --- 0.43159 0.43747 0.45382 0.45844 0.46392 Eigenvalues --- 0.46566 0.46932 0.47055 0.47308 0.47429 Eigenvalues --- 0.47858 0.47901 0.49121 0.50801 0.52244 Eigenvalues --- 0.52696 0.53853 0.54371 0.55797 0.59355 Eigenvalues --- 0.64268 0.67565 1.27068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.35593292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51815548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.715515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102094 6 7 0 2.097040 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832298 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698652 5.841865 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343682 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936114 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151093 7.896968 9.060645 20 C 3.980606 7.581418 9.433487 4.692536 5.971661 21 C 4.701471 8.664033 10.771541 6.005364 6.943315 22 C 6.076017 9.885449 11.550582 6.884260 7.844892 23 C 6.760732 10.151468 11.126325 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973171 7.935838 8.919435 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895236 6.558649 4.701458 3.121802 33 H 6.741800 3.376788 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301109 6.508265 7.186878 38 H 6.778390 10.746524 12.590831 7.903387 8.684945 39 H 7.116039 9.694860 9.675326 5.733498 7.398532 40 H 4.910516 7.321675 7.927384 3.573671 5.574357 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379226 44 H 4.116282 2.312026 6.117379 3.363946 2.073312 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937655 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428021 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206815 23 C 7.074995 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416239 4.238682 3.510313 7.233351 25 C 5.461847 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256420 5.162085 11.415145 4.607960 28 C 5.374664 4.788531 6.517170 12.725479 5.426382 29 C 6.075600 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664906 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789315 9.014138 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125015 2.510178 5.649857 6.142185 41 H 4.087117 4.311845 4.908376 10.601511 4.392285 42 H 7.013993 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558363 7.516197 7.905335 24 C 8.271003 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499369 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669973 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818227 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994679 8.745359 7.059661 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660332 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508519 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956763 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019379 10.912651 10.638100 9.406814 8.363929 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815019 8.242691 7.965937 7.218451 6.735276 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009741 7.080823 33 H 3.016671 3.475643 3.844181 3.842943 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459738 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276631 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272101 9.393676 4.964589 8.061614 40 H 7.076913 6.391946 7.492119 2.708616 5.603834 41 H 3.371056 5.069975 4.050955 3.173844 4.530288 42 H 3.392062 7.770665 4.605270 6.933632 6.069755 43 H 2.137511 7.887320 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297028 6.143966 2.625828 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184611 13.839218 11.506475 9.451130 43 H 9.709743 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013472 8.967375 8.253101 6.073587 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755753497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211869634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000289 -0.000003274 -0.000002059 2 9 -0.000000509 -0.000001504 -0.000000914 3 9 0.000002398 0.000003109 0.000001487 4 8 0.000000734 0.000000857 0.000000449 5 7 -0.000002245 0.000000557 0.000001120 6 7 -0.000002475 0.000001606 0.000001586 7 7 -0.000002702 0.000002273 0.000002327 8 7 0.000000440 -0.000000985 -0.000000897 9 7 -0.000000055 0.000001683 0.000001138 10 6 -0.000002902 0.000002529 0.000002251 11 6 -0.000002518 0.000001349 0.000001600 12 6 -0.000001397 -0.000000314 0.000000108 13 6 0.000000042 -0.000000125 -0.000000099 14 6 0.000000868 -0.000001240 -0.000001116 15 6 0.000002460 -0.000001109 -0.000001369 16 6 0.000000475 -0.000001802 -0.000001230 17 6 -0.000000487 -0.000002879 -0.000001795 18 6 -0.000000069 -0.000001598 -0.000001024 19 6 -0.000000094 0.000001149 0.000000738 20 6 -0.000000073 -0.000000911 -0.000000631 21 6 -0.000000885 -0.000001438 -0.000000679 22 6 -0.000000927 -0.000000736 -0.000000274 23 6 0.000000034 0.000000383 0.000000326 24 6 0.000000769 0.000000941 0.000000478 25 6 0.000000737 0.000000310 -0.000000042 26 6 0.000000638 0.000000319 0.000000088 27 6 0.000001307 0.000001533 0.000000741 28 6 0.000001654 0.000002009 0.000000844 29 6 0.000001323 0.000001223 0.000000516 30 6 0.000000587 0.000000044 -0.000000095 31 6 0.000000318 -0.000000367 -0.000000395 32 1 -0.000003231 0.000003179 0.000002914 33 1 -0.000002393 0.000000950 0.000001138 34 1 0.000000582 0.000000524 0.000000137 35 1 0.000000436 -0.000002040 -0.000001438 36 1 -0.000000854 -0.000003539 -0.000002187 37 1 -0.000001505 -0.000002347 -0.000001164 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001372 0.000001871 0.000000889 40 1 0.000001373 0.000000656 0.000000105 41 1 0.000001636 0.000002130 0.000001034 42 1 0.000001613 0.000001598 0.000000667 43 1 0.000000303 -0.000000566 -0.000000445 44 1 -0.000001917 -0.000001048 -0.000000177 45 1 -0.000001819 -0.000000736 -0.000000054 46 1 0.000002943 -0.000000340 -0.000000948 47 1 0.000002963 -0.000001917 -0.000002016 48 1 0.000002843 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000037 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 72 DE= -3.55D-11 DEPred=-1.72D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00293 0.00334 0.00423 0.00847 Eigenvalues --- 0.00900 0.01064 0.01436 0.01554 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02276 0.02289 0.02437 Eigenvalues --- 0.02489 0.02548 0.03127 0.03364 0.04524 Eigenvalues --- 0.04790 0.04833 0.05170 0.05521 0.05552 Eigenvalues --- 0.05645 0.06014 0.06264 0.06652 0.06889 Eigenvalues --- 0.07688 0.08408 0.08471 0.09465 0.12551 Eigenvalues --- 0.15085 0.15687 0.15777 0.15909 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16046 0.16157 0.16895 0.18417 Eigenvalues --- 0.19340 0.19452 0.20857 0.22054 0.22157 Eigenvalues --- 0.22658 0.22985 0.23448 0.23672 0.23951 Eigenvalues --- 0.24385 0.24680 0.24895 0.25008 0.25031 Eigenvalues --- 0.25098 0.25406 0.25848 0.25996 0.27279 Eigenvalues --- 0.28556 0.29451 0.30251 0.30411 0.30952 Eigenvalues --- 0.31781 0.33317 0.34433 0.34472 0.34542 Eigenvalues --- 0.34675 0.34757 0.34984 0.35063 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35432 0.35500 Eigenvalues --- 0.35781 0.35939 0.36199 0.36514 0.37036 Eigenvalues --- 0.40447 0.41201 0.41997 0.42047 0.42312 Eigenvalues --- 0.43175 0.43794 0.45382 0.45879 0.46371 Eigenvalues --- 0.46557 0.46932 0.47045 0.47315 0.47445 Eigenvalues --- 0.47854 0.47919 0.49170 0.50807 0.52249 Eigenvalues --- 0.52700 0.53841 0.54386 0.55832 0.59339 Eigenvalues --- 0.64368 0.67608 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.94106600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60544815D-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 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.327890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451656 9.492838 0.044055 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460340 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815131 4.275771 11.919166 10 6 0 3.051934 11.675298 5.531701 11 6 0 1.478445 12.094201 4.228378 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387631 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017755 4.747234 11.215795 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858276 5.861446 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360368 8.967738 25 6 0 1.298036 5.921823 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706850 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863559 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858353 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168234 4.945610 8.554081 40 1 0 1.458422 5.944610 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527750 10.969054 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284879 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646397 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872010 5.494770 2.820815 0.000000 6 N 5.900391 5.172105 6.070848 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042052 8.930291 10.058104 10 C 7.183446 5.820910 5.936137 3.981182 2.079912 11 C 6.562107 3.992315 5.022229 3.733587 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296617 9.523714 4.946850 5.864758 18 C 2.542175 6.307132 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060628 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771555 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126323 6.686704 7.898262 24 C 6.290508 9.250254 9.836067 5.538513 7.058352 25 C 4.973173 7.935826 8.919416 4.408838 6.047586 26 C 5.252985 2.376876 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921916 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701452 3.121802 33 H 6.741824 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301136 6.508295 7.186934 38 H 6.778389 10.746546 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675293 5.733468 7.398460 40 H 4.910522 7.321651 7.927347 3.573628 5.574278 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379236 44 H 4.116305 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840516 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645527 3.479584 4.927676 3.331687 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054751 11.118553 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179642 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249034 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074972 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233278 25 C 5.461788 7.628862 2.857958 4.833288 6.554303 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517168 12.725478 5.426404 29 C 6.075622 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255027 6.664907 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492886 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121089 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553239 8.562898 4.881166 3.491555 7.378144 40 H 5.082651 7.124911 2.510171 5.649857 6.142078 41 H 4.087138 4.311837 4.908373 10.601510 4.392296 42 H 7.014016 5.981922 8.265829 14.819539 6.933757 43 H 6.649481 5.951453 7.426411 14.619587 6.870489 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136070 3.755716 46 H 5.583566 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833234 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425987 4.669969 31 C 3.567984 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978343 8.251572 8.485376 8.259169 8.860078 39 H 8.524637 7.238979 6.883347 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582262 4.737725 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230339 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209227 6.708567 27 C 4.869854 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699985 29 C 6.577020 8.976495 8.526250 12.819067 9.499194 30 C 5.863994 8.199385 7.934067 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745312 7.059636 33 H 5.679148 7.568723 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508522 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085538 4.956774 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703924 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654575 27 C 8.633073 9.528065 9.278424 8.067603 6.997937 28 C 10.019394 10.912665 10.638099 9.406797 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911574 10.035403 10.113938 9.080400 7.826860 32 H 7.815034 8.242695 7.965897 7.218367 6.735197 33 H 9.003848 9.957541 10.011634 9.117064 8.071516 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317738 6.351700 42 H 11.861981 12.843990 12.667137 11.470231 10.367492 43 H 11.001616 12.151914 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812546 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912546 8.891834 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219971 7.009768 7.080844 33 H 3.016659 3.475622 3.844164 3.842935 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450604 11.100096 10.459769 38 H 9.979031 10.546947 11.932391 12.768466 12.311800 39 H 8.082388 8.108490 9.392272 10.531064 10.517867 40 H 5.845013 6.075988 7.420124 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820246 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696693 8.495389 5.183620 5.218129 37 H 9.080043 8.276681 9.182684 5.566874 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379701 7.271978 9.393597 4.964564 8.061607 40 H 7.076884 6.391830 7.492039 2.708574 5.603826 41 H 3.371056 5.069992 4.050931 3.173843 4.530286 42 H 3.392062 7.770696 4.605263 6.933631 6.069755 43 H 2.137511 7.887342 3.957585 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001007 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506446 9.451098 43 H 9.709749 11.110122 13.067599 11.484890 9.192063 44 H 5.972031 7.013524 8.967410 8.253061 6.073542 45 H 4.766383 5.423588 7.242300 6.626327 4.570934 46 H 5.816779 6.864187 8.428457 6.312135 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909844 8.021485 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755275464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211391776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2723 2576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3086. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000233 -0.000003284 -0.000002182 2 9 -0.000000343 -0.000001577 -0.000000957 3 9 0.000002442 0.000003117 0.000001435 4 8 0.000000688 0.000000860 0.000000261 5 7 -0.000002074 0.000001185 0.000000902 6 7 -0.000002232 0.000001369 0.000001663 7 7 -0.000003259 0.000002627 0.000002380 8 7 0.000000333 -0.000000986 -0.000000667 9 7 -0.000000100 0.000001718 0.000001097 10 6 -0.000002829 0.000002156 0.000002393 11 6 -0.000002456 0.000001079 0.000001349 12 6 -0.000001665 -0.000000577 0.000000105 13 6 0.000000312 0.000000045 -0.000000152 14 6 0.000000823 -0.000001445 -0.000000998 15 6 0.000002561 -0.000000989 -0.000001261 16 6 0.000000400 -0.000001697 -0.000001296 17 6 -0.000000453 -0.000002818 -0.000001857 18 6 0.000000031 -0.000001671 -0.000001082 19 6 0.000000068 0.000001034 0.000000868 20 6 -0.000000038 -0.000000931 -0.000000540 21 6 -0.000000855 -0.000001374 -0.000000845 22 6 -0.000000733 -0.000000785 -0.000000321 23 6 -0.000000250 0.000000539 0.000000273 24 6 0.000000697 0.000000950 0.000000401 25 6 0.000000720 0.000000220 0.000000060 26 6 0.000000569 0.000000364 0.000000107 27 6 0.000001429 0.000001554 0.000000631 28 6 0.000001569 0.000001943 0.000001089 29 6 0.000001392 0.000001260 0.000000410 30 6 0.000000645 0.000000036 -0.000000140 31 6 0.000000082 -0.000000344 -0.000000142 32 1 -0.000003149 0.000003229 0.000002938 33 1 -0.000002305 0.000000857 0.000001249 34 1 0.000000550 0.000000451 0.000000309 35 1 0.000000388 -0.000001984 -0.000001471 36 1 -0.000000796 -0.000003584 -0.000002134 37 1 -0.000001539 -0.000002281 -0.000001157 38 1 -0.000001486 -0.000001121 -0.000000383 39 1 0.000001351 0.000001835 0.000000913 40 1 0.000001347 0.000000643 0.000000083 41 1 0.000001600 0.000002161 0.000001005 42 1 0.000001596 0.000001601 0.000000675 43 1 0.000000283 -0.000000561 -0.000000463 44 1 -0.000001944 -0.000001010 -0.000000294 45 1 -0.000001820 -0.000000688 0.000000033 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002933 -0.000001956 -0.000002038 48 1 0.000002849 -0.000000833 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001481 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 0.000000054 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 73 DE= -1.09D-11 DEPred=-1.33D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00352 0.00450 0.00843 Eigenvalues --- 0.00894 0.01054 0.01433 0.01555 0.01649 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02277 0.02289 0.02435 Eigenvalues --- 0.02489 0.02550 0.03137 0.03380 0.04521 Eigenvalues --- 0.04813 0.04835 0.05172 0.05521 0.05547 Eigenvalues --- 0.05646 0.06013 0.06309 0.06643 0.06876 Eigenvalues --- 0.07605 0.08410 0.08469 0.09461 0.12535 Eigenvalues --- 0.15007 0.15679 0.15755 0.15904 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16027 0.16045 0.16153 0.16863 0.18419 Eigenvalues --- 0.19317 0.19446 0.20906 0.22054 0.22148 Eigenvalues --- 0.22677 0.22984 0.23443 0.23683 0.23945 Eigenvalues --- 0.24372 0.24680 0.24893 0.25005 0.25032 Eigenvalues --- 0.25101 0.25385 0.25845 0.25980 0.27262 Eigenvalues --- 0.28540 0.29449 0.30247 0.30401 0.30963 Eigenvalues --- 0.31642 0.33316 0.34430 0.34472 0.34541 Eigenvalues --- 0.34679 0.34756 0.34978 0.35051 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35430 0.35501 Eigenvalues --- 0.35774 0.35936 0.36193 0.36511 0.37035 Eigenvalues --- 0.40456 0.41200 0.41993 0.42036 0.42310 Eigenvalues --- 0.43159 0.43750 0.45382 0.45845 0.46392 Eigenvalues --- 0.46572 0.46933 0.47056 0.47309 0.47432 Eigenvalues --- 0.47860 0.47901 0.49123 0.50806 0.52245 Eigenvalues --- 0.52706 0.53865 0.54383 0.55799 0.59356 Eigenvalues --- 0.64276 0.67569 1.27090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.28832145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51823097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.729984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102094 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832298 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343682 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936114 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151093 7.896968 9.060645 20 C 3.980606 7.581418 9.433487 4.692536 5.971661 21 C 4.701471 8.664033 10.771541 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126325 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973171 7.935838 8.919435 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895236 6.558648 4.701458 3.121802 33 H 6.741800 3.376788 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301109 6.508265 7.186878 38 H 6.778390 10.746524 12.590831 7.903387 8.684944 39 H 7.116039 9.694861 9.675326 5.733498 7.398532 40 H 4.910516 7.321675 7.927384 3.573671 5.574357 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379226 44 H 4.116282 2.312026 6.117379 3.363946 2.073312 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428021 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206814 23 C 7.074995 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416239 4.238682 3.510313 7.233351 25 C 5.461847 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256420 5.162085 11.415145 4.607960 28 C 5.374664 4.788531 6.517170 12.725479 5.426382 29 C 6.075600 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664906 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125016 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908376 10.601511 4.392284 42 H 7.013993 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558363 7.516197 7.905335 24 C 8.271003 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994679 8.745359 7.059661 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956763 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019378 10.912651 10.638100 9.406814 8.363929 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815019 8.242691 7.965937 7.218451 6.735276 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219944 7.009741 7.080823 33 H 3.016671 3.475643 3.844182 3.842943 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018008 9.196483 37 H 8.273421 9.077522 10.450575 11.100066 10.459738 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076913 6.391946 7.492119 2.708617 5.603834 41 H 3.371056 5.069975 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605270 6.933632 6.069755 43 H 2.137511 7.887320 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143966 2.625828 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184610 13.839218 11.506475 9.451130 43 H 9.709744 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253101 6.073587 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755739707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211855847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2466. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000290 -0.000003273 -0.000002059 2 9 -0.000000505 -0.000001506 -0.000000911 3 9 0.000002399 0.000003109 0.000001487 4 8 0.000000736 0.000000853 0.000000454 5 7 -0.000002248 0.000000569 0.000001130 6 7 -0.000002470 0.000001596 0.000001577 7 7 -0.000002706 0.000002279 0.000002334 8 7 0.000000441 -0.000000982 -0.000000896 9 7 -0.000000054 0.000001682 0.000001139 10 6 -0.000002903 0.000002530 0.000002254 11 6 -0.000002514 0.000001336 0.000001585 12 6 -0.000001399 -0.000000310 0.000000108 13 6 0.000000042 -0.000000126 -0.000000100 14 6 0.000000869 -0.000001236 -0.000001117 15 6 0.000002459 -0.000001110 -0.000001370 16 6 0.000000473 -0.000001805 -0.000001230 17 6 -0.000000485 -0.000002878 -0.000001796 18 6 -0.000000068 -0.000001601 -0.000001024 19 6 -0.000000095 0.000001150 0.000000738 20 6 -0.000000073 -0.000000910 -0.000000632 21 6 -0.000000886 -0.000001439 -0.000000678 22 6 -0.000000929 -0.000000735 -0.000000273 23 6 0.000000036 0.000000382 0.000000325 24 6 0.000000769 0.000000941 0.000000477 25 6 0.000000738 0.000000311 -0.000000042 26 6 0.000000636 0.000000321 0.000000085 27 6 0.000001307 0.000001533 0.000000741 28 6 0.000001654 0.000002008 0.000000845 29 6 0.000001324 0.000001223 0.000000515 30 6 0.000000586 0.000000044 -0.000000094 31 6 0.000000316 -0.000000367 -0.000000393 32 1 -0.000003232 0.000003179 0.000002915 33 1 -0.000002393 0.000000950 0.000001138 34 1 0.000000584 0.000000523 0.000000137 35 1 0.000000436 -0.000002039 -0.000001439 36 1 -0.000000854 -0.000003538 -0.000002187 37 1 -0.000001505 -0.000002347 -0.000001164 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001372 0.000001872 0.000000889 40 1 0.000001373 0.000000655 0.000000106 41 1 0.000001635 0.000002130 0.000001033 42 1 0.000001614 0.000001598 0.000000667 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001919 -0.000001049 -0.000000178 45 1 -0.000001819 -0.000000737 -0.000000055 46 1 0.000002943 -0.000000340 -0.000000948 47 1 0.000002963 -0.000001917 -0.000002016 48 1 0.000002844 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 74 DE= 8.64D-12 DEPred=-1.73D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00293 0.00334 0.00423 0.00847 Eigenvalues --- 0.00900 0.01064 0.01437 0.01555 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02277 0.02290 0.02437 Eigenvalues --- 0.02489 0.02549 0.03134 0.03378 0.04524 Eigenvalues --- 0.04790 0.04834 0.05170 0.05522 0.05553 Eigenvalues --- 0.05645 0.06015 0.06266 0.06652 0.06889 Eigenvalues --- 0.07689 0.08408 0.08471 0.09465 0.12552 Eigenvalues --- 0.15086 0.15688 0.15779 0.15910 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16047 0.16156 0.16898 0.18416 Eigenvalues --- 0.19341 0.19454 0.20859 0.22054 0.22157 Eigenvalues --- 0.22658 0.22985 0.23449 0.23681 0.23951 Eigenvalues --- 0.24388 0.24681 0.24895 0.25008 0.25031 Eigenvalues --- 0.25099 0.25406 0.25847 0.25996 0.27298 Eigenvalues --- 0.28583 0.29457 0.30254 0.30411 0.30953 Eigenvalues --- 0.31781 0.33317 0.34433 0.34472 0.34543 Eigenvalues --- 0.34675 0.34758 0.34985 0.35062 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35432 0.35501 Eigenvalues --- 0.35782 0.35939 0.36212 0.36514 0.37039 Eigenvalues --- 0.40449 0.41202 0.41999 0.42050 0.42312 Eigenvalues --- 0.43175 0.43794 0.45382 0.45878 0.46372 Eigenvalues --- 0.46559 0.46932 0.47047 0.47316 0.47448 Eigenvalues --- 0.47855 0.47918 0.49171 0.50814 0.52251 Eigenvalues --- 0.52711 0.53853 0.54398 0.55833 0.59341 Eigenvalues --- 0.64376 0.67611 1.27127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.86711689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60589054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.333790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451656 9.492838 0.044055 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460340 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815131 4.275771 11.919166 10 6 0 3.051934 11.675298 5.531702 11 6 0 1.478445 12.094201 4.228378 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858276 5.861446 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360369 8.967738 25 6 0 1.298036 5.921823 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706850 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858352 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168234 4.945610 8.554081 40 1 0 1.458423 5.944610 7.063058 41 1 0 1.968566 8.716722 2.471406 42 1 0 0.527749 10.969054 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646397 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172105 6.070848 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042052 8.930291 10.058104 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022229 3.733587 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942639 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506148 12.151091 7.896968 9.060628 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771555 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836067 5.538513 7.058352 25 C 4.973173 7.935826 8.919416 4.408837 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921916 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301137 6.508295 7.186934 38 H 6.778389 10.746546 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675294 5.733468 7.398460 40 H 4.910522 7.321650 7.927347 3.573628 5.574278 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379236 44 H 4.116305 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645527 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054751 11.118553 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179642 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249034 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759343 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074972 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416167 4.238680 3.510314 7.233278 25 C 5.461788 7.628862 2.857958 4.833288 6.554303 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517168 12.725478 5.426404 29 C 6.075622 5.274476 7.189312 13.820897 6.123917 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492886 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014197 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553239 8.562898 4.881166 3.491555 7.378144 40 H 5.082651 7.124911 2.510171 5.649857 6.142078 41 H 4.087138 4.311837 4.908373 10.601510 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933758 43 H 6.649481 5.951453 7.426411 14.619587 6.870489 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136070 3.755716 46 H 5.583566 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833234 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425987 4.669969 31 C 3.567984 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520518 6.465029 6.754737 6.299440 7.054213 38 H 9.978344 8.251572 8.485376 8.259169 8.860078 39 H 8.524637 7.238979 6.883347 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582263 4.737725 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230339 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526250 12.819068 9.499194 30 C 5.863994 8.199385 7.934067 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745312 7.059636 33 H 5.679148 7.568723 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085538 4.956774 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703924 4.534184 4.422466 9.434051 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654575 27 C 8.633073 9.528065 9.278424 8.067603 6.997937 28 C 10.019394 10.912665 10.638099 9.406797 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911574 10.035403 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965896 7.218367 6.735197 33 H 9.003848 9.957542 10.011634 9.117064 8.071516 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317738 6.351700 42 H 11.861981 12.843990 12.667138 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498543 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259364 6.092522 4.865239 47 H 6.812546 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912546 8.891835 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219971 7.009768 7.080845 33 H 3.016659 3.475622 3.844164 3.842934 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273452 9.077551 10.450604 11.100096 10.459769 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082388 8.108491 9.392272 10.531064 10.517867 40 H 5.845013 6.075988 7.420124 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820246 7.100360 4.729307 3.486571 0.000000 36 H 7.826260 8.696693 8.495389 5.183620 5.218129 37 H 9.080043 8.276681 9.182684 5.566875 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379701 7.271978 9.393597 4.964564 8.061607 40 H 7.076884 6.391830 7.492039 2.708573 5.603826 41 H 3.371056 5.069993 4.050931 3.173843 4.530286 42 H 3.392062 7.770696 4.605263 6.933631 6.069755 43 H 2.137511 7.887342 3.957585 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506446 9.451098 43 H 9.709749 11.110122 13.067599 11.484890 9.192063 44 H 5.972031 7.013524 8.967410 8.253061 6.073542 45 H 4.766383 5.423588 7.242300 6.626326 4.570934 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330326 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755303377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211419685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000231 -0.000003286 -0.000002181 2 9 -0.000000348 -0.000001573 -0.000000960 3 9 0.000002441 0.000003117 0.000001435 4 8 0.000000686 0.000000865 0.000000253 5 7 -0.000002069 0.000001170 0.000000888 6 7 -0.000002239 0.000001383 0.000001675 7 7 -0.000003254 0.000002618 0.000002370 8 7 0.000000332 -0.000000990 -0.000000669 9 7 -0.000000101 0.000001719 0.000001096 10 6 -0.000002827 0.000002153 0.000002389 11 6 -0.000002462 0.000001097 0.000001369 12 6 -0.000001662 -0.000000583 0.000000103 13 6 0.000000311 0.000000046 -0.000000150 14 6 0.000000823 -0.000001450 -0.000000997 15 6 0.000002562 -0.000000988 -0.000001259 16 6 0.000000402 -0.000001694 -0.000001296 17 6 -0.000000454 -0.000002819 -0.000001856 18 6 0.000000030 -0.000001667 -0.000001081 19 6 0.000000069 0.000001034 0.000000868 20 6 -0.000000039 -0.000000932 -0.000000540 21 6 -0.000000854 -0.000001374 -0.000000845 22 6 -0.000000732 -0.000000786 -0.000000322 23 6 -0.000000252 0.000000540 0.000000273 24 6 0.000000696 0.000000951 0.000000402 25 6 0.000000719 0.000000219 0.000000060 26 6 0.000000573 0.000000361 0.000000110 27 6 0.000001428 0.000001553 0.000000632 28 6 0.000001568 0.000001944 0.000001088 29 6 0.000001392 0.000001260 0.000000411 30 6 0.000000646 0.000000036 -0.000000141 31 6 0.000000085 -0.000000343 -0.000000146 32 1 -0.000003149 0.000003229 0.000002937 33 1 -0.000002304 0.000000858 0.000001249 34 1 0.000000547 0.000000452 0.000000309 35 1 0.000000388 -0.000001986 -0.000001470 36 1 -0.000000796 -0.000003584 -0.000002134 37 1 -0.000001539 -0.000002281 -0.000001156 38 1 -0.000001487 -0.000001121 -0.000000383 39 1 0.000001351 0.000001835 0.000000913 40 1 0.000001347 0.000000643 0.000000082 41 1 0.000001600 0.000002160 0.000001006 42 1 0.000001595 0.000001601 0.000000677 43 1 0.000000283 -0.000000562 -0.000000463 44 1 -0.000001942 -0.000001010 -0.000000293 45 1 -0.000001819 -0.000000687 0.000000033 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002933 -0.000001957 -0.000002038 48 1 0.000002849 -0.000000834 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001481 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 0.000000054 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 75 DE= 2.05D-11 DEPred=-1.33D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00315 0.00353 0.00450 0.00843 Eigenvalues --- 0.00894 0.01054 0.01433 0.01556 0.01649 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02277 0.02290 0.02435 Eigenvalues --- 0.02489 0.02551 0.03141 0.03392 0.04521 Eigenvalues --- 0.04813 0.04836 0.05172 0.05522 0.05548 Eigenvalues --- 0.05646 0.06014 0.06309 0.06643 0.06876 Eigenvalues --- 0.07606 0.08410 0.08469 0.09462 0.12536 Eigenvalues --- 0.15008 0.15681 0.15757 0.15905 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16045 0.16153 0.16866 0.18419 Eigenvalues --- 0.19318 0.19448 0.20908 0.22054 0.22148 Eigenvalues --- 0.22677 0.22985 0.23443 0.23692 0.23945 Eigenvalues --- 0.24375 0.24680 0.24894 0.25005 0.25032 Eigenvalues --- 0.25101 0.25386 0.25845 0.25981 0.27280 Eigenvalues --- 0.28571 0.29455 0.30250 0.30401 0.30961 Eigenvalues --- 0.31654 0.33316 0.34430 0.34472 0.34542 Eigenvalues --- 0.34679 0.34756 0.34979 0.35051 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35503 Eigenvalues --- 0.35774 0.35936 0.36206 0.36512 0.37037 Eigenvalues --- 0.40458 0.41202 0.41994 0.42037 0.42310 Eigenvalues --- 0.43159 0.43754 0.45382 0.45847 0.46393 Eigenvalues --- 0.46575 0.46933 0.47057 0.47311 0.47435 Eigenvalues --- 0.47861 0.47901 0.49125 0.50812 0.52246 Eigenvalues --- 0.52715 0.53877 0.54396 0.55800 0.59357 Eigenvalues --- 0.64284 0.67572 1.27111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.16982234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51863363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.732006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143190 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832298 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945513 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343682 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936114 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433487 4.692536 5.971661 21 C 4.701471 8.664033 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126325 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973170 7.935838 8.919435 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895236 6.558648 4.701458 3.121802 33 H 6.741800 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301109 6.508265 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927384 3.573672 5.574357 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379226 44 H 4.116282 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179650 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074995 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416239 4.238682 3.510313 7.233351 25 C 5.461847 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256420 5.162085 11.415145 4.607960 28 C 5.374664 4.788531 6.517170 12.725479 5.426382 29 C 6.075600 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664906 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553326 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125016 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908376 10.601511 4.392284 42 H 7.013993 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558363 7.516197 7.905335 24 C 8.271003 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763737 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994679 8.745358 7.059661 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019378 10.912651 10.638100 9.406814 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815019 8.242690 7.965937 7.218451 6.735276 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579664 7.317756 6.351720 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219944 7.009740 7.080823 33 H 3.016671 3.475643 3.844182 3.842943 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018008 9.196483 37 H 8.273421 9.077522 10.450575 11.100066 10.459738 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076913 6.391946 7.492119 2.708617 5.603834 41 H 3.371056 5.069975 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605270 6.933632 6.069755 43 H 2.137511 7.887320 3.957578 6.553600 4.570693 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093714 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143966 2.625828 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184610 13.839218 11.506475 9.451130 43 H 9.709744 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253101 6.073588 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755723131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211839274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003272 -0.000002060 2 9 -0.000000501 -0.000001509 -0.000000908 3 9 0.000002401 0.000003108 0.000001486 4 8 0.000000738 0.000000849 0.000000460 5 7 -0.000002253 0.000000582 0.000001141 6 7 -0.000002464 0.000001584 0.000001567 7 7 -0.000002711 0.000002286 0.000002342 8 7 0.000000441 -0.000000979 -0.000000896 9 7 -0.000000054 0.000001682 0.000001139 10 6 -0.000002905 0.000002532 0.000002257 11 6 -0.000002509 0.000001321 0.000001569 12 6 -0.000001401 -0.000000305 0.000000110 13 6 0.000000043 -0.000000126 -0.000000102 14 6 0.000000869 -0.000001231 -0.000001118 15 6 0.000002458 -0.000001111 -0.000001371 16 6 0.000000471 -0.000001807 -0.000001229 17 6 -0.000000484 -0.000002877 -0.000001797 18 6 -0.000000067 -0.000001604 -0.000001024 19 6 -0.000000096 0.000001151 0.000000737 20 6 -0.000000073 -0.000000910 -0.000000632 21 6 -0.000000886 -0.000001439 -0.000000678 22 6 -0.000000930 -0.000000734 -0.000000272 23 6 0.000000037 0.000000381 0.000000325 24 6 0.000000768 0.000000940 0.000000477 25 6 0.000000739 0.000000311 -0.000000042 26 6 0.000000633 0.000000324 0.000000082 27 6 0.000001308 0.000001533 0.000000740 28 6 0.000001654 0.000002007 0.000000847 29 6 0.000001324 0.000001223 0.000000514 30 6 0.000000585 0.000000044 -0.000000092 31 6 0.000000313 -0.000000367 -0.000000390 32 1 -0.000003232 0.000003179 0.000002916 33 1 -0.000002393 0.000000950 0.000001138 34 1 0.000000586 0.000000523 0.000000137 35 1 0.000000436 -0.000002037 -0.000001440 36 1 -0.000000855 -0.000003538 -0.000002186 37 1 -0.000001505 -0.000002347 -0.000001164 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001372 0.000001872 0.000000890 40 1 0.000001373 0.000000655 0.000000107 41 1 0.000001635 0.000002131 0.000001032 42 1 0.000001614 0.000001598 0.000000666 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001921 -0.000001049 -0.000000178 45 1 -0.000001820 -0.000000737 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001916 -0.000002015 48 1 0.000002844 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 76 DE= -2.68D-11 DEPred=-1.73D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00293 0.00334 0.00423 0.00847 Eigenvalues --- 0.00900 0.01064 0.01438 0.01556 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02138 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02277 0.02291 0.02437 Eigenvalues --- 0.02489 0.02549 0.03138 0.03390 0.04524 Eigenvalues --- 0.04790 0.04835 0.05170 0.05523 0.05554 Eigenvalues --- 0.05645 0.06016 0.06268 0.06652 0.06890 Eigenvalues --- 0.07689 0.08408 0.08471 0.09465 0.12553 Eigenvalues --- 0.15087 0.15690 0.15782 0.15910 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16048 0.16156 0.16901 0.18416 Eigenvalues --- 0.19342 0.19456 0.20861 0.22054 0.22156 Eigenvalues --- 0.22658 0.22986 0.23449 0.23690 0.23951 Eigenvalues --- 0.24391 0.24681 0.24895 0.25008 0.25032 Eigenvalues --- 0.25099 0.25406 0.25847 0.25996 0.27316 Eigenvalues --- 0.28609 0.29464 0.30257 0.30411 0.30955 Eigenvalues --- 0.31778 0.33317 0.34433 0.34473 0.34544 Eigenvalues --- 0.34675 0.34758 0.34986 0.35061 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35432 0.35503 Eigenvalues --- 0.35781 0.35940 0.36226 0.36514 0.37041 Eigenvalues --- 0.40451 0.41203 0.42001 0.42053 0.42313 Eigenvalues --- 0.43175 0.43793 0.45383 0.45878 0.46372 Eigenvalues --- 0.46561 0.46932 0.47049 0.47317 0.47451 Eigenvalues --- 0.47856 0.47918 0.49173 0.50820 0.52253 Eigenvalues --- 0.52721 0.53865 0.54411 0.55835 0.59342 Eigenvalues --- 0.64384 0.67614 1.27148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.78373593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60624915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.332944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451656 9.492838 0.044055 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460340 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815131 4.275771 11.919166 10 6 0 3.051934 11.675298 5.531702 11 6 0 1.478445 12.094200 4.228378 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858275 5.861446 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360369 8.967738 25 6 0 1.298036 5.921823 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706850 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858352 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168234 4.945610 8.554081 40 1 0 1.458423 5.944610 7.063058 41 1 0 1.968566 8.716722 2.471406 42 1 0 0.527749 10.969054 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646397 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172105 6.070848 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400544 2.733885 4.339808 9 N 9.345940 12.621066 13.042052 8.930291 10.058104 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151091 7.896968 9.060628 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771556 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836068 5.538513 7.058352 25 C 4.973173 7.935825 8.919416 4.408837 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220633 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301137 6.508295 7.186934 38 H 6.778389 10.746546 12.590853 7.903409 8.684981 39 H 7.116042 9.694838 9.675294 5.733468 7.398460 40 H 4.910522 7.321650 7.927348 3.573628 5.574278 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379236 44 H 4.116305 2.312026 6.117381 3.363946 2.073313 45 H 3.467065 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645527 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054751 11.118553 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179642 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249034 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140844 9.393413 4.867670 3.508739 8.206825 23 C 7.074972 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233278 25 C 5.461788 7.628862 2.857958 4.833288 6.554303 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517168 12.725478 5.426404 29 C 6.075622 5.274477 7.189312 13.820897 6.123917 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492886 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789367 9.014197 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998034 39 H 6.553239 8.562898 4.881166 3.491555 7.378144 40 H 5.082651 7.124911 2.510171 5.649857 6.142078 41 H 4.087138 4.311837 4.908373 10.601510 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933758 43 H 6.649481 5.951453 7.426411 14.619587 6.870489 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136069 3.755716 46 H 5.583566 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833234 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425987 4.669969 31 C 3.567984 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520518 6.465029 6.754737 6.299440 7.054213 38 H 9.978344 8.251572 8.485376 8.259169 8.860078 39 H 8.524637 7.238979 6.883347 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582263 4.737725 41 H 3.838559 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819068 9.499194 30 C 5.863993 8.199385 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745312 7.059636 33 H 5.679148 7.568723 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085538 4.956774 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703924 4.534184 4.422466 9.434052 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654575 27 C 8.633073 9.528065 9.278424 8.067603 6.997937 28 C 10.019394 10.912665 10.638099 9.406797 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911573 10.035403 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965897 7.218367 6.735197 33 H 9.003848 9.957542 10.011634 9.117064 8.071516 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351700 42 H 11.861981 12.843990 12.667138 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498543 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259364 6.092522 4.865239 47 H 6.812546 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912547 8.891835 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434326 6.219971 7.009768 7.080845 33 H 3.016659 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273452 9.077551 10.450605 11.100096 10.459769 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082388 8.108491 9.392273 10.531064 10.517867 40 H 5.845013 6.075988 7.420124 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495389 5.183620 5.218129 37 H 9.080043 8.276681 9.182684 5.566875 6.814255 38 H 10.967371 8.990333 10.795877 6.949320 8.936980 39 H 9.379701 7.271978 9.393597 4.964564 8.061607 40 H 7.076884 6.391830 7.492039 2.708573 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605263 6.933631 6.069755 43 H 2.137511 7.887342 3.957585 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798238 2.549038 3.051988 46 H 4.262053 7.297023 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506446 9.451098 43 H 9.709749 11.110122 13.067599 11.484890 9.192063 44 H 5.972031 7.013524 8.967410 8.253061 6.073542 45 H 4.766383 5.423588 7.242300 6.626326 4.570934 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018900 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755338079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211454382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1645 1452. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3116 1518. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000230 -0.000003288 -0.000002180 2 9 -0.000000353 -0.000001569 -0.000000964 3 9 0.000002440 0.000003118 0.000001436 4 8 0.000000684 0.000000870 0.000000247 5 7 -0.000002064 0.000001152 0.000000873 6 7 -0.000002247 0.000001399 0.000001689 7 7 -0.000003247 0.000002608 0.000002360 8 7 0.000000331 -0.000000993 -0.000000670 9 7 -0.000000101 0.000001719 0.000001096 10 6 -0.000002825 0.000002151 0.000002385 11 6 -0.000002469 0.000001116 0.000001389 12 6 -0.000001659 -0.000000588 0.000000101 13 6 0.000000309 0.000000046 -0.000000147 14 6 0.000000823 -0.000001454 -0.000000996 15 6 0.000002561 -0.000000988 -0.000001258 16 6 0.000000404 -0.000001691 -0.000001296 17 6 -0.000000454 -0.000002819 -0.000001855 18 6 0.000000029 -0.000001663 -0.000001080 19 6 0.000000069 0.000001034 0.000000868 20 6 -0.000000039 -0.000000932 -0.000000540 21 6 -0.000000854 -0.000001374 -0.000000845 22 6 -0.000000731 -0.000000786 -0.000000323 23 6 -0.000000252 0.000000540 0.000000274 24 6 0.000000696 0.000000951 0.000000402 25 6 0.000000719 0.000000219 0.000000060 26 6 0.000000577 0.000000358 0.000000114 27 6 0.000001428 0.000001553 0.000000633 28 6 0.000001567 0.000001946 0.000001085 29 6 0.000001392 0.000001259 0.000000413 30 6 0.000000647 0.000000036 -0.000000142 31 6 0.000000088 -0.000000342 -0.000000151 32 1 -0.000003148 0.000003229 0.000002936 33 1 -0.000002304 0.000000858 0.000001249 34 1 0.000000545 0.000000453 0.000000308 35 1 0.000000389 -0.000001988 -0.000001469 36 1 -0.000000795 -0.000003585 -0.000002135 37 1 -0.000001539 -0.000002281 -0.000001156 38 1 -0.000001487 -0.000001121 -0.000000383 39 1 0.000001351 0.000001835 0.000000913 40 1 0.000001347 0.000000643 0.000000081 41 1 0.000001601 0.000002159 0.000001007 42 1 0.000001595 0.000001600 0.000000678 43 1 0.000000283 -0.000000562 -0.000000463 44 1 -0.000001939 -0.000001010 -0.000000292 45 1 -0.000001818 -0.000000687 0.000000034 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002933 -0.000001957 -0.000002038 48 1 0.000002849 -0.000000834 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001481 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 0.000000053 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 77 DE= 9.09D-13 DEPred=-1.33D-11 R=-6.82D-02 Trust test=-6.82D-02 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00844 Eigenvalues --- 0.00894 0.01054 0.01434 0.01558 0.01649 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02278 0.02291 0.02435 Eigenvalues --- 0.02489 0.02551 0.03144 0.03402 0.04522 Eigenvalues --- 0.04813 0.04837 0.05172 0.05523 0.05548 Eigenvalues --- 0.05646 0.06015 0.06308 0.06643 0.06876 Eigenvalues --- 0.07607 0.08410 0.08469 0.09463 0.12537 Eigenvalues --- 0.15010 0.15683 0.15760 0.15905 0.15997 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16046 0.16153 0.16868 0.18419 Eigenvalues --- 0.19319 0.19449 0.20911 0.22054 0.22149 Eigenvalues --- 0.22678 0.22985 0.23444 0.23700 0.23946 Eigenvalues --- 0.24378 0.24680 0.24894 0.25005 0.25033 Eigenvalues --- 0.25102 0.25388 0.25845 0.25981 0.27296 Eigenvalues --- 0.28601 0.29461 0.30253 0.30401 0.30960 Eigenvalues --- 0.31663 0.33316 0.34431 0.34472 0.34542 Eigenvalues --- 0.34679 0.34756 0.34980 0.35052 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35504 Eigenvalues --- 0.35774 0.35937 0.36219 0.36513 0.37039 Eigenvalues --- 0.40461 0.41203 0.41995 0.42038 0.42310 Eigenvalues --- 0.43160 0.43757 0.45382 0.45848 0.46394 Eigenvalues --- 0.46577 0.46933 0.47056 0.47312 0.47438 Eigenvalues --- 0.47862 0.47901 0.49127 0.50817 0.52246 Eigenvalues --- 0.52725 0.53887 0.54410 0.55802 0.59357 Eigenvalues --- 0.64292 0.67575 1.27131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.03922007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51922905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.725208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044067 4 8 0 1.048680 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815121 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832298 12.479283 3.452396 34 1 0 0.863563 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945513 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664033 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973170 7.935838 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701458 3.121802 33 H 6.741800 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301108 6.508265 7.186877 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927384 3.573672 5.574357 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116282 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416239 4.238682 3.510313 7.233351 25 C 5.461847 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415145 4.607959 28 C 5.374664 4.788531 6.517170 12.725479 5.426382 29 C 6.075600 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664907 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000850 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553326 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125016 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908376 10.601511 4.392284 42 H 7.013993 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558363 7.516197 7.905335 24 C 8.271003 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819069 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994679 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761320 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067620 6.997955 28 C 10.019378 10.912651 10.638099 9.406814 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965937 7.218451 6.735276 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927022 5.773603 4.665950 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018008 9.196483 37 H 8.273421 9.077522 10.450575 11.100066 10.459738 38 H 9.979009 10.546924 11.932369 12.768443 12.311777 39 H 8.082416 8.108521 9.392303 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948044 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949300 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076913 6.391946 7.492119 2.708617 5.603834 41 H 3.371056 5.069975 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069755 43 H 2.137511 7.887320 3.957578 6.553600 4.570694 44 H 2.790852 5.162017 2.696429 3.638414 2.573027 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184610 13.839218 11.506475 9.451130 43 H 9.709744 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253101 6.073588 45 H 4.766368 5.423533 7.242264 6.626370 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755705386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211821532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3103 1634. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003270 -0.000002060 2 9 -0.000000497 -0.000001512 -0.000000906 3 9 0.000002402 0.000003108 0.000001486 4 8 0.000000740 0.000000846 0.000000465 5 7 -0.000002257 0.000000595 0.000001152 6 7 -0.000002458 0.000001572 0.000001557 7 7 -0.000002716 0.000002294 0.000002349 8 7 0.000000442 -0.000000977 -0.000000895 9 7 -0.000000053 0.000001681 0.000001140 10 6 -0.000002906 0.000002534 0.000002260 11 6 -0.000002504 0.000001306 0.000001554 12 6 -0.000001403 -0.000000301 0.000000111 13 6 0.000000044 -0.000000127 -0.000000103 14 6 0.000000870 -0.000001228 -0.000001119 15 6 0.000002458 -0.000001111 -0.000001372 16 6 0.000000469 -0.000001809 -0.000001229 17 6 -0.000000484 -0.000002877 -0.000001798 18 6 -0.000000067 -0.000001607 -0.000001025 19 6 -0.000000096 0.000001151 0.000000737 20 6 -0.000000072 -0.000000909 -0.000000633 21 6 -0.000000887 -0.000001439 -0.000000678 22 6 -0.000000930 -0.000000734 -0.000000272 23 6 0.000000038 0.000000381 0.000000325 24 6 0.000000768 0.000000940 0.000000477 25 6 0.000000740 0.000000312 -0.000000042 26 6 0.000000630 0.000000326 0.000000079 27 6 0.000001308 0.000001533 0.000000740 28 6 0.000001655 0.000002006 0.000000848 29 6 0.000001324 0.000001224 0.000000512 30 6 0.000000584 0.000000044 -0.000000091 31 6 0.000000311 -0.000000367 -0.000000387 32 1 -0.000003232 0.000003180 0.000002917 33 1 -0.000002392 0.000000950 0.000001138 34 1 0.000000588 0.000000522 0.000000137 35 1 0.000000436 -0.000002035 -0.000001441 36 1 -0.000000855 -0.000003537 -0.000002186 37 1 -0.000001504 -0.000002347 -0.000001164 38 1 -0.000001503 -0.000001142 -0.000000380 39 1 0.000001372 0.000001872 0.000000890 40 1 0.000001373 0.000000655 0.000000107 41 1 0.000001634 0.000002132 0.000001031 42 1 0.000001614 0.000001599 0.000000665 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001923 -0.000001049 -0.000000179 45 1 -0.000001821 -0.000000738 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001916 -0.000002015 48 1 0.000002844 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 78 DE= 1.91D-11 DEPred=-1.73D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00294 0.00334 0.00423 0.00847 Eigenvalues --- 0.00901 0.01065 0.01439 0.01557 0.01650 Eigenvalues --- 0.01808 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02278 0.02292 0.02437 Eigenvalues --- 0.02489 0.02550 0.03141 0.03400 0.04524 Eigenvalues --- 0.04790 0.04836 0.05170 0.05525 0.05554 Eigenvalues --- 0.05646 0.06017 0.06270 0.06652 0.06890 Eigenvalues --- 0.07690 0.08408 0.08471 0.09466 0.12554 Eigenvalues --- 0.15088 0.15692 0.15784 0.15911 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16049 0.16156 0.16904 0.18415 Eigenvalues --- 0.19342 0.19458 0.20862 0.22054 0.22156 Eigenvalues --- 0.22659 0.22986 0.23450 0.23697 0.23951 Eigenvalues --- 0.24394 0.24681 0.24895 0.25008 0.25032 Eigenvalues --- 0.25100 0.25406 0.25847 0.25995 0.27332 Eigenvalues --- 0.28635 0.29472 0.30260 0.30411 0.30956 Eigenvalues --- 0.31773 0.33317 0.34433 0.34473 0.34545 Eigenvalues --- 0.34675 0.34758 0.34986 0.35060 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35431 0.35504 Eigenvalues --- 0.35781 0.35940 0.36241 0.36514 0.37042 Eigenvalues --- 0.40454 0.41205 0.42004 0.42056 0.42313 Eigenvalues --- 0.43175 0.43791 0.45383 0.45876 0.46373 Eigenvalues --- 0.46562 0.46932 0.47050 0.47318 0.47454 Eigenvalues --- 0.47857 0.47917 0.49175 0.50826 0.52256 Eigenvalues --- 0.52731 0.53877 0.54426 0.55837 0.59343 Eigenvalues --- 0.64391 0.67616 1.27168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.70571581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60653344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.326879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451655 9.492838 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862107 5.947829 7 7 0 2.723951 12.460340 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275771 11.919166 10 6 0 3.051934 11.675298 5.531702 11 6 0 1.478445 12.094200 4.228377 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858275 5.861446 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360369 8.967738 25 6 0 1.298036 5.921823 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380220 10.610015 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706851 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858352 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168234 4.945610 8.554081 40 1 0 1.458423 5.944610 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646396 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172105 6.070848 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228185 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042052 8.930291 10.058105 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060628 20 C 3.980607 7.581421 9.433486 4.692537 5.971656 21 C 4.701471 8.664050 10.771556 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836068 5.538513 7.058352 25 C 4.973173 7.935825 8.919416 4.408837 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220633 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242248 3.360397 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301137 6.508295 7.186934 38 H 6.778389 10.746545 12.590853 7.903409 8.684981 39 H 7.116042 9.694838 9.675294 5.733468 7.398460 40 H 4.910522 7.321650 7.927348 3.573628 5.574278 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312026 6.117381 3.363946 2.073313 45 H 3.467065 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645527 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054751 11.118553 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828670 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249034 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607554 22 C 7.140844 9.393413 4.867670 3.508739 8.206825 23 C 7.074972 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233278 25 C 5.461788 7.628862 2.857958 4.833288 6.554303 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517169 12.725478 5.426404 29 C 6.075622 5.274477 7.189312 13.820897 6.123917 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492886 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886204 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789367 9.014197 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998034 39 H 6.553239 8.562898 4.881166 3.491555 7.378144 40 H 5.082651 7.124911 2.510171 5.649857 6.142078 41 H 4.087138 4.311837 4.908373 10.601510 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933758 43 H 6.649481 5.951453 7.426411 14.619587 6.870489 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136069 3.755715 46 H 5.583566 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833235 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520518 6.465029 6.754737 6.299440 7.054213 38 H 9.978344 8.251572 8.485376 8.259169 8.860078 39 H 8.524637 7.238979 6.883347 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582263 4.737725 41 H 3.838558 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048849 4.694347 5.099590 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819068 9.499194 30 C 5.863993 8.199385 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745313 7.059636 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242680 9.660331 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085538 4.956774 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703924 4.534184 4.422466 9.434052 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654575 27 C 8.633073 9.528065 9.278425 8.067603 6.997937 28 C 10.019394 10.912665 10.638099 9.406797 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911573 10.035403 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965897 7.218367 6.735197 33 H 9.003848 9.957542 10.011634 9.117064 8.071516 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351700 42 H 11.861981 12.843990 12.667138 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498543 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396991 7.259364 6.092522 4.865239 47 H 6.812547 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912547 8.891835 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434326 6.219971 7.009768 7.080845 33 H 3.016658 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273452 9.077551 10.450605 11.100096 10.459769 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082388 8.108491 9.392273 10.531064 10.517867 40 H 5.845013 6.075989 7.420125 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495389 5.183620 5.218129 37 H 9.080043 8.276681 9.182684 5.566875 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379701 7.271978 9.393597 4.964564 8.061607 40 H 7.076884 6.391830 7.492039 2.708573 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605263 6.933631 6.069755 43 H 2.137511 7.887342 3.957585 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798238 2.549038 3.051988 46 H 4.262053 7.297023 6.143949 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256681 5.387775 42 H 11.086180 12.184640 13.839241 11.506447 9.451098 43 H 9.709749 11.110122 13.067599 11.484890 9.192063 44 H 5.972031 7.013524 8.967410 8.253061 6.073542 45 H 4.766383 5.423588 7.242300 6.626326 4.570934 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755373310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211489608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2344 1310. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000230 -0.000003289 -0.000002180 2 9 -0.000000359 -0.000001565 -0.000000966 3 9 0.000002438 0.000003118 0.000001437 4 8 0.000000683 0.000000874 0.000000241 5 7 -0.000002058 0.000001135 0.000000860 6 7 -0.000002255 0.000001414 0.000001701 7 7 -0.000003241 0.000002598 0.000002350 8 7 0.000000330 -0.000000996 -0.000000670 9 7 -0.000000102 0.000001719 0.000001096 10 6 -0.000002823 0.000002150 0.000002382 11 6 -0.000002476 0.000001135 0.000001408 12 6 -0.000001656 -0.000000592 0.000000099 13 6 0.000000307 0.000000046 -0.000000145 14 6 0.000000823 -0.000001457 -0.000000995 15 6 0.000002561 -0.000000989 -0.000001257 16 6 0.000000406 -0.000001689 -0.000001296 17 6 -0.000000454 -0.000002820 -0.000001854 18 6 0.000000028 -0.000001661 -0.000001079 19 6 0.000000069 0.000001034 0.000000868 20 6 -0.000000040 -0.000000932 -0.000000540 21 6 -0.000000853 -0.000001374 -0.000000844 22 6 -0.000000732 -0.000000787 -0.000000323 23 6 -0.000000253 0.000000540 0.000000274 24 6 0.000000696 0.000000951 0.000000402 25 6 0.000000718 0.000000219 0.000000060 26 6 0.000000581 0.000000354 0.000000117 27 6 0.000001427 0.000001553 0.000000634 28 6 0.000001566 0.000001948 0.000001082 29 6 0.000001392 0.000001258 0.000000415 30 6 0.000000649 0.000000036 -0.000000144 31 6 0.000000092 -0.000000342 -0.000000156 32 1 -0.000003148 0.000003228 0.000002935 33 1 -0.000002304 0.000000858 0.000001249 34 1 0.000000542 0.000000454 0.000000307 35 1 0.000000389 -0.000001991 -0.000001467 36 1 -0.000000795 -0.000003585 -0.000002135 37 1 -0.000001539 -0.000002280 -0.000001156 38 1 -0.000001487 -0.000001120 -0.000000383 39 1 0.000001351 0.000001835 0.000000913 40 1 0.000001347 0.000000643 0.000000081 41 1 0.000001602 0.000002158 0.000001009 42 1 0.000001595 0.000001600 0.000000679 43 1 0.000000283 -0.000000562 -0.000000463 44 1 -0.000001937 -0.000001010 -0.000000290 45 1 -0.000001817 -0.000000686 0.000000034 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002933 -0.000001958 -0.000002039 48 1 0.000002849 -0.000000834 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000053 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 DE= 2.46D-11 DEPred=-1.33D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00844 Eigenvalues --- 0.00894 0.01055 0.01435 0.01559 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02278 0.02292 0.02435 Eigenvalues --- 0.02489 0.02552 0.03145 0.03410 0.04522 Eigenvalues --- 0.04812 0.04838 0.05172 0.05524 0.05549 Eigenvalues --- 0.05646 0.06015 0.06307 0.06643 0.06877 Eigenvalues --- 0.07607 0.08410 0.08469 0.09464 0.12538 Eigenvalues --- 0.15012 0.15685 0.15763 0.15905 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16047 0.16153 0.16871 0.18419 Eigenvalues --- 0.19320 0.19450 0.20913 0.22054 0.22150 Eigenvalues --- 0.22678 0.22986 0.23444 0.23708 0.23946 Eigenvalues --- 0.24381 0.24680 0.24894 0.25005 0.25033 Eigenvalues --- 0.25102 0.25389 0.25845 0.25981 0.27311 Eigenvalues --- 0.28629 0.29468 0.30256 0.30401 0.30960 Eigenvalues --- 0.31671 0.33316 0.34431 0.34472 0.34543 Eigenvalues --- 0.34679 0.34756 0.34980 0.35052 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35505 Eigenvalues --- 0.35774 0.35937 0.36233 0.36515 0.37040 Eigenvalues --- 0.40464 0.41205 0.41998 0.42039 0.42310 Eigenvalues --- 0.43160 0.43760 0.45383 0.45848 0.46395 Eigenvalues --- 0.46579 0.46934 0.47056 0.47314 0.47440 Eigenvalues --- 0.47863 0.47900 0.49129 0.50823 0.52247 Eigenvalues --- 0.52735 0.53897 0.54426 0.55804 0.59358 Eigenvalues --- 0.64301 0.67577 1.27151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.91389421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51993116D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.711853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166722 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832298 12.479283 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244384 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945513 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664033 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973170 7.935839 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701458 3.121802 33 H 6.741800 3.376789 4.812257 4.220655 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301108 6.508265 7.186877 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927383 3.573672 5.574357 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116282 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036633 24 C 6.278101 8.416239 4.238682 3.510313 7.233351 25 C 5.461847 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415145 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075600 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664907 13.702743 6.084058 31 C 4.863499 4.757727 5.332414 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320772 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000850 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553326 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125016 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908375 10.601511 4.392284 42 H 7.013993 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972060 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145656 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595421 7.558363 7.516197 7.905335 24 C 8.271003 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520457 6.464978 6.754706 6.299429 7.054218 38 H 9.978305 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189909 6.113292 43 H 4.887063 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430583 7.315170 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863992 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912651 10.638099 9.406814 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326687 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965937 7.218451 6.735275 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927022 5.773603 4.665950 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018009 9.196483 37 H 8.273421 9.077521 10.450575 11.100066 10.459738 38 H 9.979009 10.546924 11.932369 12.768443 12.311777 39 H 8.082416 8.108521 9.392302 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826254 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795837 6.949300 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076913 6.391946 7.492119 2.708617 5.603833 41 H 3.371056 5.069975 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069755 43 H 2.137511 7.887320 3.957578 6.553600 4.570694 44 H 2.790852 5.162017 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521728 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184610 13.839218 11.506475 9.451130 43 H 9.709744 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253101 6.073588 45 H 4.766368 5.423533 7.242263 6.626370 4.570989 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755688228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211804377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1291 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2254 851. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000292 -0.000003270 -0.000002060 2 9 -0.000000492 -0.000001515 -0.000000904 3 9 0.000002403 0.000003108 0.000001485 4 8 0.000000742 0.000000843 0.000000469 5 7 -0.000002261 0.000000607 0.000001162 6 7 -0.000002452 0.000001561 0.000001548 7 7 -0.000002721 0.000002300 0.000002356 8 7 0.000000443 -0.000000976 -0.000000895 9 7 -0.000000053 0.000001681 0.000001140 10 6 -0.000002908 0.000002536 0.000002263 11 6 -0.000002499 0.000001293 0.000001540 12 6 -0.000001405 -0.000000297 0.000000113 13 6 0.000000045 -0.000000127 -0.000000105 14 6 0.000000870 -0.000001225 -0.000001120 15 6 0.000002458 -0.000001111 -0.000001373 16 6 0.000000467 -0.000001811 -0.000001229 17 6 -0.000000484 -0.000002876 -0.000001799 18 6 -0.000000066 -0.000001608 -0.000001025 19 6 -0.000000097 0.000001152 0.000000737 20 6 -0.000000072 -0.000000909 -0.000000633 21 6 -0.000000887 -0.000001440 -0.000000678 22 6 -0.000000931 -0.000000733 -0.000000272 23 6 0.000000039 0.000000380 0.000000325 24 6 0.000000768 0.000000940 0.000000477 25 6 0.000000740 0.000000312 -0.000000042 26 6 0.000000628 0.000000329 0.000000076 27 6 0.000001308 0.000001533 0.000000739 28 6 0.000001656 0.000002005 0.000000850 29 6 0.000001324 0.000001224 0.000000511 30 6 0.000000583 0.000000044 -0.000000089 31 6 0.000000308 -0.000000367 -0.000000383 32 1 -0.000003232 0.000003180 0.000002917 33 1 -0.000002392 0.000000949 0.000001138 34 1 0.000000589 0.000000522 0.000000138 35 1 0.000000436 -0.000002033 -0.000001442 36 1 -0.000000855 -0.000003537 -0.000002186 37 1 -0.000001504 -0.000002348 -0.000001164 38 1 -0.000001503 -0.000001142 -0.000000380 39 1 0.000001371 0.000001872 0.000000890 40 1 0.000001373 0.000000655 0.000000108 41 1 0.000001634 0.000002133 0.000001031 42 1 0.000001615 0.000001599 0.000000663 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001924 -0.000001049 -0.000000180 45 1 -0.000001821 -0.000000738 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001916 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 80 DE= -3.59D-11 DEPred=-1.71D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00294 0.00334 0.00423 0.00847 Eigenvalues --- 0.00901 0.01065 0.01440 0.01558 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02278 0.02292 0.02437 Eigenvalues --- 0.02489 0.02550 0.03142 0.03407 0.04524 Eigenvalues --- 0.04790 0.04837 0.05170 0.05525 0.05555 Eigenvalues --- 0.05646 0.06018 0.06272 0.06652 0.06890 Eigenvalues --- 0.07690 0.08408 0.08471 0.09466 0.12555 Eigenvalues --- 0.15089 0.15693 0.15787 0.15911 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16049 0.16156 0.16907 0.18415 Eigenvalues --- 0.19343 0.19460 0.20864 0.22054 0.22155 Eigenvalues --- 0.22659 0.22987 0.23451 0.23705 0.23951 Eigenvalues --- 0.24397 0.24681 0.24895 0.25009 0.25033 Eigenvalues --- 0.25100 0.25405 0.25847 0.25995 0.27347 Eigenvalues --- 0.28660 0.29481 0.30263 0.30411 0.30958 Eigenvalues --- 0.31767 0.33317 0.34433 0.34473 0.34545 Eigenvalues --- 0.34675 0.34758 0.34987 0.35060 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35431 0.35504 Eigenvalues --- 0.35781 0.35940 0.36255 0.36514 0.37044 Eigenvalues --- 0.40456 0.41207 0.42008 0.42059 0.42313 Eigenvalues --- 0.43175 0.43790 0.45383 0.45875 0.46373 Eigenvalues --- 0.46562 0.46932 0.47051 0.47320 0.47457 Eigenvalues --- 0.47858 0.47917 0.49177 0.50831 0.52258 Eigenvalues --- 0.52742 0.53887 0.54441 0.55839 0.59344 Eigenvalues --- 0.64399 0.67618 1.27187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.63692933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60675221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.316417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825098 3 9 0 2.451655 9.492839 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862106 5.947829 7 7 0 2.723951 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275771 11.919166 10 6 0 3.051934 11.675299 5.531702 11 6 0 1.478445 12.094200 4.228377 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086175 9.166727 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858275 5.861446 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360369 8.967738 25 6 0 1.298036 5.921823 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380220 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706851 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858353 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168234 4.945610 8.554081 40 1 0 1.458423 5.944610 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646396 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172105 6.070848 3.049363 1.349025 7 N 7.599729 5.296349 5.338199 4.397066 2.190287 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185552 11.506147 12.151092 7.896968 9.060628 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771556 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836068 5.538513 7.058352 25 C 4.973173 7.935825 8.919416 4.408838 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220633 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301137 6.508295 7.186934 38 H 6.778389 10.746545 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675294 5.733468 7.398460 40 H 4.910522 7.321650 7.927348 3.573628 5.574278 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645527 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804855 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341578 9.958140 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249035 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607554 22 C 7.140844 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233278 25 C 5.461788 7.628862 2.857958 4.833288 6.554304 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517169 12.725478 5.426404 29 C 6.075622 5.274477 7.189312 13.820897 6.123917 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492887 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789367 9.014197 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998034 39 H 6.553239 8.562899 4.881166 3.491555 7.378144 40 H 5.082651 7.124911 2.510171 5.649857 6.142078 41 H 4.087138 4.311837 4.908373 10.601511 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933758 43 H 6.649481 5.951453 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136069 3.755715 46 H 5.583566 6.837721 2.961515 9.584260 6.563030 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031917 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329354 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833235 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047048 4.346427 5.135892 5.141428 30 C 4.216914 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978344 8.251572 8.485376 8.259169 8.860078 39 H 8.524637 7.238979 6.883347 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582263 4.737725 41 H 3.838558 3.799115 2.721611 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048848 4.694347 5.099590 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819068 9.499194 30 C 5.863993 8.199385 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994664 8.745313 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085538 4.956773 9.801679 6.065380 45 H 2.553874 3.867077 3.481358 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703924 4.534184 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855394 6.654575 27 C 8.633073 9.528065 9.278425 8.067603 6.997937 28 C 10.019394 10.912665 10.638099 9.406798 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965897 7.218367 6.735198 33 H 9.003848 9.957542 10.011634 9.117064 8.071516 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351700 42 H 11.861981 12.843990 12.667138 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498543 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396991 7.259364 6.092522 4.865239 47 H 6.812547 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912547 8.891835 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434326 6.219971 7.009768 7.080845 33 H 3.016658 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077551 10.450604 11.100096 10.459769 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082388 8.108491 9.392273 10.531065 10.517867 40 H 5.845014 6.075989 7.420125 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495389 5.183620 5.218129 37 H 9.080043 8.276681 9.182684 5.566875 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379701 7.271979 9.393597 4.964564 8.061607 40 H 7.076884 6.391831 7.492039 2.708573 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605262 6.933631 6.069755 43 H 2.137511 7.887342 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573031 45 H 4.093714 4.605175 3.798238 2.549038 3.051988 46 H 4.262053 7.297024 6.143949 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256682 5.387775 42 H 11.086180 12.184640 13.839241 11.506447 9.451098 43 H 9.709749 11.110122 13.067599 11.484890 9.192063 44 H 5.972030 7.013524 8.967410 8.253061 6.073542 45 H 4.766383 5.423588 7.242300 6.626327 4.570934 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755405682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211521976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000023 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003290 -0.000002179 2 9 -0.000000365 -0.000001562 -0.000000968 3 9 0.000002436 0.000003118 0.000001438 4 8 0.000000681 0.000000878 0.000000237 5 7 -0.000002054 0.000001118 0.000000849 6 7 -0.000002262 0.000001427 0.000001711 7 7 -0.000003234 0.000002589 0.000002342 8 7 0.000000330 -0.000000998 -0.000000671 9 7 -0.000000102 0.000001719 0.000001096 10 6 -0.000002821 0.000002150 0.000002378 11 6 -0.000002482 0.000001152 0.000001425 12 6 -0.000001652 -0.000000595 0.000000098 13 6 0.000000305 0.000000045 -0.000000142 14 6 0.000000823 -0.000001459 -0.000000995 15 6 0.000002560 -0.000000989 -0.000001257 16 6 0.000000407 -0.000001688 -0.000001296 17 6 -0.000000454 -0.000002821 -0.000001852 18 6 0.000000026 -0.000001659 -0.000001079 19 6 0.000000068 0.000001034 0.000000867 20 6 -0.000000041 -0.000000932 -0.000000541 21 6 -0.000000853 -0.000001374 -0.000000843 22 6 -0.000000732 -0.000000787 -0.000000324 23 6 -0.000000252 0.000000539 0.000000275 24 6 0.000000696 0.000000951 0.000000403 25 6 0.000000718 0.000000219 0.000000060 26 6 0.000000584 0.000000352 0.000000120 27 6 0.000001426 0.000001552 0.000000635 28 6 0.000001565 0.000001950 0.000001079 29 6 0.000001392 0.000001258 0.000000417 30 6 0.000000650 0.000000036 -0.000000146 31 6 0.000000097 -0.000000342 -0.000000162 32 1 -0.000003148 0.000003228 0.000002935 33 1 -0.000002304 0.000000859 0.000001249 34 1 0.000000541 0.000000454 0.000000306 35 1 0.000000389 -0.000001993 -0.000001466 36 1 -0.000000795 -0.000003585 -0.000002136 37 1 -0.000001539 -0.000002280 -0.000001156 38 1 -0.000001487 -0.000001120 -0.000000383 39 1 0.000001351 0.000001835 0.000000912 40 1 0.000001347 0.000000643 0.000000081 41 1 0.000001603 0.000002157 0.000001010 42 1 0.000001594 0.000001600 0.000000681 43 1 0.000000283 -0.000000562 -0.000000463 44 1 -0.000001935 -0.000001010 -0.000000289 45 1 -0.000001817 -0.000000686 0.000000033 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002933 -0.000001958 -0.000002039 48 1 0.000002849 -0.000000835 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000053 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 81 DE= 1.64D-11 DEPred=-1.32D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00844 Eigenvalues --- 0.00894 0.01055 0.01435 0.01560 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02279 0.02293 0.02435 Eigenvalues --- 0.02490 0.02553 0.03145 0.03416 0.04522 Eigenvalues --- 0.04812 0.04838 0.05172 0.05525 0.05550 Eigenvalues --- 0.05646 0.06016 0.06306 0.06643 0.06877 Eigenvalues --- 0.07608 0.08410 0.08469 0.09464 0.12540 Eigenvalues --- 0.15014 0.15686 0.15765 0.15906 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16048 0.16153 0.16873 0.18420 Eigenvalues --- 0.19321 0.19452 0.20915 0.22054 0.22151 Eigenvalues --- 0.22679 0.22986 0.23445 0.23714 0.23946 Eigenvalues --- 0.24384 0.24680 0.24894 0.25005 0.25034 Eigenvalues --- 0.25103 0.25390 0.25846 0.25981 0.27326 Eigenvalues --- 0.28656 0.29476 0.30260 0.30401 0.30960 Eigenvalues --- 0.31676 0.33316 0.34431 0.34472 0.34543 Eigenvalues --- 0.34680 0.34756 0.34981 0.35053 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35506 Eigenvalues --- 0.35774 0.35938 0.36247 0.36516 0.37042 Eigenvalues --- 0.40467 0.41207 0.42000 0.42040 0.42310 Eigenvalues --- 0.43160 0.43763 0.45383 0.45848 0.46396 Eigenvalues --- 0.46580 0.46934 0.47055 0.47316 0.47443 Eigenvalues --- 0.47864 0.47900 0.49131 0.50828 0.52247 Eigenvalues --- 0.52745 0.53907 0.54442 0.55806 0.59359 Eigenvalues --- 0.64309 0.67579 1.27171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.79628189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52070597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.692953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166723 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706878 6.015545 33 1 0 0.832298 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945513 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042053 8.930292 10.058123 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664033 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058399 25 C 4.973170 7.935839 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701458 3.121802 33 H 6.741800 3.376789 4.812257 4.220655 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301108 6.508265 7.186877 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927383 3.573672 5.574357 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116282 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804894 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036632 24 C 6.278101 8.416238 4.238682 3.510313 7.233351 25 C 5.461847 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415145 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075600 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664907 13.702743 6.084058 31 C 4.863499 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000850 38 H 7.960761 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563005 4.881170 3.491554 7.378252 40 H 5.082745 7.125015 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908375 10.601511 4.392284 42 H 7.013994 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302622 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145656 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271003 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216905 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978305 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855410 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267802 11.365242 11.381503 10.296985 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965937 7.218451 6.735275 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927022 5.773603 4.665950 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018009 9.196483 37 H 8.273421 9.077521 10.450575 11.100066 10.459738 38 H 9.979009 10.546924 11.932369 12.768443 12.311777 39 H 8.082416 8.108521 9.392302 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795837 6.949301 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076913 6.391946 7.492119 2.708617 5.603833 41 H 3.371056 5.069975 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887320 3.957578 6.553600 4.570694 44 H 2.790852 5.162017 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521728 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256713 5.387815 42 H 11.086178 12.184610 13.839218 11.506475 9.451130 43 H 9.709744 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253101 6.073588 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755673374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211789526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000292 -0.000003269 -0.000002061 2 9 -0.000000489 -0.000001518 -0.000000902 3 9 0.000002404 0.000003108 0.000001484 4 8 0.000000743 0.000000841 0.000000472 5 7 -0.000002264 0.000000618 0.000001170 6 7 -0.000002448 0.000001551 0.000001541 7 7 -0.000002726 0.000002306 0.000002361 8 7 0.000000443 -0.000000975 -0.000000894 9 7 -0.000000052 0.000001681 0.000001140 10 6 -0.000002910 0.000002537 0.000002266 11 6 -0.000002495 0.000001282 0.000001528 12 6 -0.000001408 -0.000000294 0.000000114 13 6 0.000000047 -0.000000127 -0.000000106 14 6 0.000000870 -0.000001222 -0.000001120 15 6 0.000002458 -0.000001111 -0.000001374 16 6 0.000000465 -0.000001812 -0.000001229 17 6 -0.000000484 -0.000002876 -0.000001799 18 6 -0.000000065 -0.000001610 -0.000001025 19 6 -0.000000098 0.000001152 0.000000736 20 6 -0.000000072 -0.000000908 -0.000000633 21 6 -0.000000887 -0.000001440 -0.000000678 22 6 -0.000000931 -0.000000733 -0.000000271 23 6 0.000000039 0.000000380 0.000000325 24 6 0.000000768 0.000000940 0.000000477 25 6 0.000000741 0.000000312 -0.000000042 26 6 0.000000626 0.000000331 0.000000073 27 6 0.000001309 0.000001533 0.000000738 28 6 0.000001657 0.000002003 0.000000852 29 6 0.000001324 0.000001224 0.000000509 30 6 0.000000582 0.000000045 -0.000000088 31 6 0.000000306 -0.000000368 -0.000000380 32 1 -0.000003232 0.000003180 0.000002918 33 1 -0.000002392 0.000000949 0.000001138 34 1 0.000000591 0.000000521 0.000000138 35 1 0.000000436 -0.000002032 -0.000001443 36 1 -0.000000855 -0.000003537 -0.000002185 37 1 -0.000001504 -0.000002348 -0.000001164 38 1 -0.000001503 -0.000001142 -0.000000380 39 1 0.000001371 0.000001872 0.000000890 40 1 0.000001372 0.000000654 0.000000108 41 1 0.000001633 0.000002133 0.000001030 42 1 0.000001615 0.000001599 0.000000663 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001926 -0.000001049 -0.000000181 45 1 -0.000001822 -0.000000739 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000034 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 82 DE= -2.27D-12 DEPred=-1.69D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00261 0.00294 0.00334 0.00423 0.00848 Eigenvalues --- 0.00901 0.01065 0.01441 0.01559 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02241 0.02243 0.02279 0.02293 0.02437 Eigenvalues --- 0.02490 0.02551 0.03143 0.03413 0.04524 Eigenvalues --- 0.04790 0.04837 0.05170 0.05526 0.05556 Eigenvalues --- 0.05646 0.06019 0.06273 0.06652 0.06890 Eigenvalues --- 0.07690 0.08408 0.08471 0.09465 0.12557 Eigenvalues --- 0.15091 0.15694 0.15789 0.15912 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16050 0.16156 0.16910 0.18416 Eigenvalues --- 0.19343 0.19462 0.20866 0.22054 0.22155 Eigenvalues --- 0.22659 0.22987 0.23451 0.23711 0.23951 Eigenvalues --- 0.24400 0.24681 0.24895 0.25009 0.25033 Eigenvalues --- 0.25101 0.25405 0.25847 0.25994 0.27361 Eigenvalues --- 0.28683 0.29491 0.30266 0.30411 0.30960 Eigenvalues --- 0.31761 0.33317 0.34433 0.34473 0.34546 Eigenvalues --- 0.34675 0.34758 0.34987 0.35060 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35431 0.35505 Eigenvalues --- 0.35780 0.35940 0.36271 0.36515 0.37045 Eigenvalues --- 0.40459 0.41209 0.42012 0.42061 0.42313 Eigenvalues --- 0.43175 0.43789 0.45383 0.45873 0.46374 Eigenvalues --- 0.46563 0.46932 0.47051 0.47322 0.47460 Eigenvalues --- 0.47859 0.47916 0.49180 0.50836 0.52260 Eigenvalues --- 0.52752 0.53898 0.54458 0.55841 0.59345 Eigenvalues --- 0.64406 0.67619 1.27207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.57569239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60691173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.301926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825099 3 9 0 2.451655 9.492839 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102097 6 7 0 2.097040 10.862106 5.947829 7 7 0 2.723951 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275771 11.919166 10 6 0 3.051934 11.675299 5.531701 11 6 0 1.478445 12.094200 4.228377 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086175 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095185 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360368 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380220 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706851 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858353 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168234 4.945609 8.554081 40 1 0 1.458422 5.944609 7.063058 41 1 0 1.968567 8.716722 2.471405 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428220 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491648 6.482802 3.646396 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172104 6.070848 3.049363 1.349025 7 N 7.599729 5.296348 5.338199 4.397066 2.190287 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771556 6.005381 6.943342 22 C 6.076017 9.885463 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836068 5.538513 7.058353 25 C 4.973173 7.935825 8.919417 4.408838 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263361 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671806 11.301137 6.508295 7.186934 38 H 6.778389 10.746545 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675294 5.733468 7.398460 40 H 4.910522 7.321650 7.927348 3.573628 5.574278 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018301 43 H 7.362236 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645527 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804856 0.000000 11 C 2.203912 1.321067 5.609521 11.213214 2.085665 12 C 2.427736 3.594304 3.341577 9.958140 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249035 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140844 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416168 4.238680 3.510314 7.233278 25 C 5.461788 7.628863 2.857958 4.833288 6.554304 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517169 12.725478 5.426404 29 C 6.075622 5.274477 7.189312 13.820897 6.123916 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305839 9.492887 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553239 8.562899 4.881166 3.491555 7.378145 40 H 5.082651 7.124912 2.510171 5.649857 6.142079 41 H 4.087138 4.311837 4.908373 10.601511 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933757 43 H 6.649481 5.951453 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136069 3.755715 46 H 5.583566 6.837722 2.961515 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731244 4.782364 3.914766 4.693071 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320316 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570652 6.833235 25 C 7.307334 5.578843 5.286444 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978344 8.251572 8.485376 8.259169 8.860078 39 H 8.524638 7.238979 6.883348 7.046530 7.167091 40 H 6.771505 5.112178 4.579712 4.582263 4.737725 41 H 3.838558 3.799115 2.721612 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048848 4.694347 5.099589 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819068 9.499194 30 C 5.863993 8.199385 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745313 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065380 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703925 4.534184 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528065 9.278425 8.067603 6.997937 28 C 10.019394 10.912665 10.638100 9.406798 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365256 11.381503 10.296970 9.078106 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965897 7.218368 6.735198 33 H 9.003847 9.957542 10.011634 9.117064 8.071516 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351700 42 H 11.861981 12.843990 12.667138 11.470231 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727014 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396991 7.259364 6.092522 4.865239 47 H 6.812547 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912547 8.891835 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434326 6.219971 7.009768 7.080844 33 H 3.016658 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077551 10.450604 11.100096 10.459768 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082389 8.108491 9.392273 10.531065 10.517867 40 H 5.845014 6.075989 7.420125 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080043 8.276681 9.182683 5.566874 6.814255 38 H 10.967371 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271979 9.393598 4.964564 8.061607 40 H 7.076884 6.391831 7.492039 2.708574 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605262 6.933632 6.069755 43 H 2.137511 7.887342 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798238 2.549038 3.051988 46 H 4.262053 7.297024 6.143949 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738290 10.001008 7.256682 5.387776 42 H 11.086180 12.184640 13.839241 11.506447 9.451099 43 H 9.709749 11.110122 13.067599 11.484890 9.192063 44 H 5.972030 7.013524 8.967410 8.253061 6.073542 45 H 4.766383 5.423588 7.242300 6.626327 4.570934 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434119 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755433799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211550089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2379 2204. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003291 -0.000002178 2 9 -0.000000370 -0.000001559 -0.000000969 3 9 0.000002435 0.000003119 0.000001439 4 8 0.000000680 0.000000881 0.000000234 5 7 -0.000002050 0.000001104 0.000000841 6 7 -0.000002268 0.000001438 0.000001719 7 7 -0.000003228 0.000002580 0.000002334 8 7 0.000000330 -0.000000999 -0.000000673 9 7 -0.000000101 0.000001719 0.000001096 10 6 -0.000002819 0.000002150 0.000002376 11 6 -0.000002487 0.000001167 0.000001439 12 6 -0.000001649 -0.000000596 0.000000096 13 6 0.000000303 0.000000043 -0.000000140 14 6 0.000000823 -0.000001460 -0.000000994 15 6 0.000002559 -0.000000990 -0.000001257 16 6 0.000000407 -0.000001687 -0.000001296 17 6 -0.000000453 -0.000002821 -0.000001851 18 6 0.000000025 -0.000001657 -0.000001079 19 6 0.000000067 0.000001035 0.000000867 20 6 -0.000000041 -0.000000933 -0.000000542 21 6 -0.000000853 -0.000001374 -0.000000842 22 6 -0.000000733 -0.000000786 -0.000000324 23 6 -0.000000251 0.000000539 0.000000275 24 6 0.000000697 0.000000951 0.000000403 25 6 0.000000718 0.000000219 0.000000060 26 6 0.000000587 0.000000349 0.000000123 27 6 0.000001425 0.000001552 0.000000636 28 6 0.000001566 0.000001951 0.000001075 29 6 0.000001392 0.000001257 0.000000420 30 6 0.000000650 0.000000036 -0.000000147 31 6 0.000000101 -0.000000342 -0.000000167 32 1 -0.000003148 0.000003227 0.000002934 33 1 -0.000002305 0.000000859 0.000001249 34 1 0.000000540 0.000000455 0.000000305 35 1 0.000000390 -0.000001995 -0.000001465 36 1 -0.000000795 -0.000003585 -0.000002137 37 1 -0.000001539 -0.000002281 -0.000001156 38 1 -0.000001487 -0.000001120 -0.000000383 39 1 0.000001352 0.000001835 0.000000912 40 1 0.000001347 0.000000644 0.000000080 41 1 0.000001604 0.000002156 0.000001011 42 1 0.000001594 0.000001599 0.000000681 43 1 0.000000284 -0.000000563 -0.000000463 44 1 -0.000001933 -0.000001010 -0.000000287 45 1 -0.000001817 -0.000000686 0.000000033 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002933 -0.000001958 -0.000002039 48 1 0.000002849 -0.000000835 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001481 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 0.000000052 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 83 DE= -2.59D-11 DEPred=-1.30D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00844 Eigenvalues --- 0.00894 0.01055 0.01436 0.01561 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02243 0.02279 0.02293 0.02435 Eigenvalues --- 0.02490 0.02554 0.03145 0.03420 0.04522 Eigenvalues --- 0.04812 0.04839 0.05172 0.05526 0.05551 Eigenvalues --- 0.05646 0.06017 0.06304 0.06643 0.06877 Eigenvalues --- 0.07609 0.08410 0.08469 0.09465 0.12541 Eigenvalues --- 0.15017 0.15688 0.15768 0.15906 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16049 0.16153 0.16876 0.18420 Eigenvalues --- 0.19322 0.19453 0.20917 0.22054 0.22151 Eigenvalues --- 0.22679 0.22987 0.23445 0.23721 0.23946 Eigenvalues --- 0.24387 0.24680 0.24894 0.25006 0.25034 Eigenvalues --- 0.25103 0.25391 0.25846 0.25982 0.27339 Eigenvalues --- 0.28682 0.29486 0.30263 0.30401 0.30960 Eigenvalues --- 0.31680 0.33316 0.34432 0.34472 0.34544 Eigenvalues --- 0.34680 0.34756 0.34981 0.35053 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35507 Eigenvalues --- 0.35774 0.35938 0.36261 0.36518 0.37043 Eigenvalues --- 0.40470 0.41209 0.42003 0.42041 0.42310 Eigenvalues --- 0.43161 0.43765 0.45383 0.45848 0.46397 Eigenvalues --- 0.46581 0.46934 0.47054 0.47319 0.47446 Eigenvalues --- 0.47865 0.47900 0.49133 0.50832 0.52248 Eigenvalues --- 0.52755 0.53915 0.54460 0.55808 0.59359 Eigenvalues --- 0.64317 0.67580 1.27190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.68252810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52154225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.668892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723920 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166723 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295551 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051641 22 6 0 0.858296 5.861484 10.892578 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706877 6.015545 33 1 0 0.832298 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944525 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491635 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397084 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042052 8.930292 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664033 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836085 5.538530 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640915 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701458 3.121802 33 H 6.741800 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301108 6.508265 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927383 3.573671 5.574357 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369993 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036632 24 C 6.278101 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415145 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255012 6.664907 13.702743 6.084058 31 C 4.863499 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000850 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563004 4.881170 3.491554 7.378252 40 H 5.082745 7.125015 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908375 10.601511 4.392284 42 H 7.013994 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951435 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810615 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145656 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978305 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574170 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965937 7.218450 6.735275 33 H 9.003818 9.957522 10.011650 9.117114 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477674 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273421 9.077521 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932369 12.768443 12.311777 39 H 8.082416 8.108520 9.392302 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272101 9.393676 4.964590 8.061614 40 H 7.076913 6.391946 7.492119 2.708617 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887320 3.957578 6.553600 4.570694 44 H 2.790852 5.162017 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000985 7.256713 5.387815 42 H 11.086178 12.184610 13.839218 11.506475 9.451129 43 H 9.709744 11.110092 13.067577 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253101 6.073587 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755661356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211777510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3145 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2344 1310. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000292 -0.000003268 -0.000002062 2 9 -0.000000486 -0.000001520 -0.000000901 3 9 0.000002404 0.000003108 0.000001484 4 8 0.000000743 0.000000839 0.000000475 5 7 -0.000002266 0.000000626 0.000001176 6 7 -0.000002443 0.000001543 0.000001535 7 7 -0.000002731 0.000002310 0.000002366 8 7 0.000000444 -0.000000975 -0.000000893 9 7 -0.000000052 0.000001680 0.000001141 10 6 -0.000002911 0.000002538 0.000002269 11 6 -0.000002491 0.000001274 0.000001518 12 6 -0.000001410 -0.000000292 0.000000116 13 6 0.000000048 -0.000000128 -0.000000107 14 6 0.000000870 -0.000001221 -0.000001121 15 6 0.000002458 -0.000001111 -0.000001374 16 6 0.000000463 -0.000001812 -0.000001229 17 6 -0.000000483 -0.000002876 -0.000001800 18 6 -0.000000065 -0.000001611 -0.000001025 19 6 -0.000000098 0.000001153 0.000000736 20 6 -0.000000072 -0.000000908 -0.000000633 21 6 -0.000000887 -0.000001440 -0.000000678 22 6 -0.000000931 -0.000000733 -0.000000271 23 6 0.000000040 0.000000380 0.000000324 24 6 0.000000768 0.000000940 0.000000477 25 6 0.000000741 0.000000312 -0.000000042 26 6 0.000000624 0.000000333 0.000000071 27 6 0.000001309 0.000001534 0.000000738 28 6 0.000001658 0.000002002 0.000000853 29 6 0.000001323 0.000001225 0.000000508 30 6 0.000000581 0.000000045 -0.000000087 31 6 0.000000303 -0.000000368 -0.000000377 32 1 -0.000003232 0.000003180 0.000002918 33 1 -0.000002392 0.000000948 0.000001139 34 1 0.000000592 0.000000521 0.000000138 35 1 0.000000436 -0.000002030 -0.000001444 36 1 -0.000000856 -0.000003537 -0.000002185 37 1 -0.000001504 -0.000002347 -0.000001164 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001371 0.000001872 0.000000890 40 1 0.000001372 0.000000654 0.000000108 41 1 0.000001633 0.000002134 0.000001029 42 1 0.000001615 0.000001600 0.000000662 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001927 -0.000001049 -0.000000182 45 1 -0.000001822 -0.000000739 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 84 DE= 2.91D-11 DEPred=-1.67D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00261 0.00294 0.00334 0.00423 0.00848 Eigenvalues --- 0.00901 0.01065 0.01442 0.01560 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02279 0.02294 0.02437 Eigenvalues --- 0.02490 0.02552 0.03144 0.03418 0.04524 Eigenvalues --- 0.04790 0.04838 0.05170 0.05527 0.05557 Eigenvalues --- 0.05646 0.06020 0.06274 0.06652 0.06890 Eigenvalues --- 0.07690 0.08408 0.08471 0.09465 0.12558 Eigenvalues --- 0.15092 0.15695 0.15791 0.15912 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16051 0.16156 0.16913 0.18416 Eigenvalues --- 0.19344 0.19464 0.20869 0.22054 0.22155 Eigenvalues --- 0.22659 0.22988 0.23452 0.23717 0.23951 Eigenvalues --- 0.24402 0.24681 0.24895 0.25009 0.25034 Eigenvalues --- 0.25101 0.25405 0.25847 0.25994 0.27374 Eigenvalues --- 0.28705 0.29503 0.30269 0.30412 0.30961 Eigenvalues --- 0.31756 0.33317 0.34433 0.34473 0.34546 Eigenvalues --- 0.34675 0.34758 0.34988 0.35060 0.35314 Eigenvalues --- 0.35361 0.35391 0.35418 0.35431 0.35506 Eigenvalues --- 0.35780 0.35941 0.36286 0.36517 0.37046 Eigenvalues --- 0.40461 0.41211 0.42016 0.42063 0.42314 Eigenvalues --- 0.43175 0.43787 0.45383 0.45872 0.46375 Eigenvalues --- 0.46564 0.46933 0.47051 0.47324 0.47462 Eigenvalues --- 0.47860 0.47916 0.49182 0.50841 0.52261 Eigenvalues --- 0.52763 0.53907 0.54476 0.55843 0.59346 Eigenvalues --- 0.64413 0.67620 1.27226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.51886453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60701780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14158 D85 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D87 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11443 D88 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D89 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D91 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D92 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13020 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D95 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13358 -0.00000 0.00000 0.00000 0.00000 -3.13357 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00462 -0.00000 0.00000 0.00000 0.00000 0.00462 D101 -3.10258 -0.00000 0.00000 -0.00000 -0.00000 -3.10258 D102 0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.283693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825099 3 9 0 2.451656 9.492839 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862106 5.947829 7 7 0 2.723951 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275770 11.919166 10 6 0 3.051934 11.675299 5.531701 11 6 0 1.478445 12.094200 4.228377 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086175 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360368 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380220 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018664 11.706851 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858353 10.482484 38 1 0 0.698614 5.841793 11.965728 39 1 0 3.168234 4.945609 8.554081 40 1 0 1.458422 5.944609 7.063058 41 1 0 1.968567 8.716722 2.471405 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491648 6.482801 3.646397 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343701 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172104 6.070848 3.049363 1.349025 7 N 7.599728 5.296348 5.338200 4.397066 2.190287 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771556 6.005380 6.943342 22 C 6.076017 9.885462 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836068 5.538513 7.058353 25 C 4.973173 7.935825 8.919417 4.408838 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634047 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671805 11.301137 6.508294 7.186933 38 H 6.778389 10.746545 12.590853 7.903408 8.684981 39 H 7.116042 9.694838 9.675295 5.733468 7.398461 40 H 4.910522 7.321650 7.927348 3.573629 5.574279 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018301 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519780 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804856 0.000000 11 C 2.203912 1.321067 5.609521 11.213215 2.085665 12 C 2.427736 3.594304 3.341577 9.958140 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298701 1.376074 6.856901 6.481151 19 C 8.123476 10.249035 6.472283 1.163106 8.961483 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140844 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270455 5.075589 2.592414 8.036601 24 C 6.278043 8.416169 4.238680 3.510314 7.233279 25 C 5.461788 7.628863 2.857958 4.833288 6.554304 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306041 4.256419 5.162083 11.415144 4.607975 28 C 5.374688 4.788538 6.517169 12.725478 5.426404 29 C 6.075622 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863510 4.757736 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305839 9.492887 1.081520 33 H 3.231397 2.149503 6.096883 12.160624 3.145877 34 H 3.215202 4.952773 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000905 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553240 8.562900 4.881166 3.491555 7.378145 40 H 5.082652 7.124912 2.510171 5.649857 6.142079 41 H 4.087138 4.311838 4.908373 10.601511 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933757 43 H 6.649481 5.951453 7.426411 14.619587 6.870488 44 H 3.259905 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136069 3.755716 46 H 5.583566 6.837722 2.961515 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693071 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302613 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320315 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270947 6.769325 6.535594 6.570653 6.833234 25 C 7.307335 5.578843 5.286444 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684906 5.841264 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524638 7.238979 6.883348 7.046530 7.167091 40 H 6.771506 5.112178 4.579712 4.582263 4.737725 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048848 4.694347 5.099589 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976495 8.526250 12.819068 9.499194 30 C 5.863993 8.199385 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745313 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761326 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065380 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703925 4.534184 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528065 9.278425 8.067603 6.997937 28 C 10.019394 10.912665 10.638100 9.406798 8.363911 29 C 10.783246 11.777616 11.630053 10.452826 9.326670 30 C 10.267819 11.365255 11.381503 10.296970 9.078106 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965897 7.218368 6.735199 33 H 9.003847 9.957541 10.011634 9.117064 8.071516 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351701 42 H 11.861981 12.843990 12.667138 11.470232 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486416 7.727014 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396991 7.259364 6.092522 4.865239 47 H 6.812547 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912547 8.891835 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434326 6.219971 7.009768 7.080844 33 H 3.016658 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450604 11.100095 10.459768 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082389 8.108491 9.392273 10.531065 10.517867 40 H 5.845014 6.075989 7.420125 8.429793 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080043 8.276681 9.182683 5.566874 6.814255 38 H 10.967370 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271980 9.393598 4.964564 8.061607 40 H 7.076885 6.391832 7.492040 2.708574 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605262 6.933632 6.069755 43 H 2.137511 7.887342 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738290 10.001008 7.256682 5.387776 42 H 11.086180 12.184640 13.839241 11.506447 9.451099 43 H 9.709749 11.110121 13.067599 11.484891 9.192063 44 H 5.972030 7.013524 8.967410 8.253062 6.073543 45 H 4.766383 5.423587 7.242299 6.626327 4.570935 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434120 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755457477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211573764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2624 424. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2920 2758. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003292 -0.000002178 2 9 -0.000000375 -0.000001556 -0.000000969 3 9 0.000002433 0.000003119 0.000001440 4 8 0.000000679 0.000000883 0.000000232 5 7 -0.000002048 0.000001090 0.000000835 6 7 -0.000002274 0.000001447 0.000001725 7 7 -0.000003222 0.000002572 0.000002328 8 7 0.000000331 -0.000001000 -0.000000674 9 7 -0.000000101 0.000001718 0.000001096 10 6 -0.000002819 0.000002152 0.000002373 11 6 -0.000002490 0.000001180 0.000001451 12 6 -0.000001645 -0.000000596 0.000000096 13 6 0.000000300 0.000000042 -0.000000139 14 6 0.000000823 -0.000001461 -0.000000995 15 6 0.000002559 -0.000000991 -0.000001258 16 6 0.000000408 -0.000001686 -0.000001295 17 6 -0.000000453 -0.000002822 -0.000001849 18 6 0.000000023 -0.000001656 -0.000001078 19 6 0.000000067 0.000001036 0.000000866 20 6 -0.000000042 -0.000000933 -0.000000543 21 6 -0.000000853 -0.000001375 -0.000000841 22 6 -0.000000734 -0.000000786 -0.000000323 23 6 -0.000000250 0.000000538 0.000000276 24 6 0.000000697 0.000000951 0.000000403 25 6 0.000000718 0.000000219 0.000000059 26 6 0.000000589 0.000000348 0.000000125 27 6 0.000001424 0.000001552 0.000000637 28 6 0.000001566 0.000001952 0.000001071 29 6 0.000001391 0.000001256 0.000000422 30 6 0.000000651 0.000000036 -0.000000148 31 6 0.000000105 -0.000000343 -0.000000172 32 1 -0.000003148 0.000003226 0.000002934 33 1 -0.000002305 0.000000860 0.000001248 34 1 0.000000539 0.000000456 0.000000303 35 1 0.000000390 -0.000001996 -0.000001464 36 1 -0.000000796 -0.000003585 -0.000002137 37 1 -0.000001539 -0.000002281 -0.000001156 38 1 -0.000001487 -0.000001120 -0.000000384 39 1 0.000001352 0.000001835 0.000000912 40 1 0.000001348 0.000000644 0.000000080 41 1 0.000001604 0.000002156 0.000001012 42 1 0.000001594 0.000001599 0.000000682 43 1 0.000000284 -0.000000563 -0.000000463 44 1 -0.000001932 -0.000001011 -0.000000286 45 1 -0.000001816 -0.000000686 0.000000032 46 1 0.000002901 -0.000000338 -0.000000968 47 1 0.000002934 -0.000001958 -0.000002039 48 1 0.000002849 -0.000000835 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001481 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 0.000000051 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 85 DE= -1.23D-11 DEPred=-1.28D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00844 Eigenvalues --- 0.00894 0.01055 0.01437 0.01562 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02244 0.02279 0.02294 0.02435 Eigenvalues --- 0.02490 0.02555 0.03145 0.03423 0.04522 Eigenvalues --- 0.04812 0.04839 0.05173 0.05526 0.05552 Eigenvalues --- 0.05646 0.06019 0.06304 0.06643 0.06877 Eigenvalues --- 0.07610 0.08410 0.08469 0.09465 0.12542 Eigenvalues --- 0.15019 0.15689 0.15771 0.15907 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16050 0.16153 0.16879 0.18421 Eigenvalues --- 0.19323 0.19455 0.20919 0.22054 0.22152 Eigenvalues --- 0.22680 0.22987 0.23446 0.23726 0.23946 Eigenvalues --- 0.24390 0.24680 0.24894 0.25006 0.25035 Eigenvalues --- 0.25104 0.25392 0.25846 0.25982 0.27352 Eigenvalues --- 0.28706 0.29496 0.30266 0.30401 0.30960 Eigenvalues --- 0.31683 0.33316 0.34432 0.34473 0.34544 Eigenvalues --- 0.34680 0.34756 0.34982 0.35054 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35508 Eigenvalues --- 0.35773 0.35938 0.36276 0.36521 0.37044 Eigenvalues --- 0.40472 0.41212 0.42006 0.42043 0.42310 Eigenvalues --- 0.43161 0.43767 0.45383 0.45848 0.46398 Eigenvalues --- 0.46583 0.46934 0.47054 0.47321 0.47448 Eigenvalues --- 0.47866 0.47900 0.49136 0.50837 0.52248 Eigenvalues --- 0.52765 0.53924 0.54479 0.55810 0.59360 Eigenvalues --- 0.64325 0.67581 1.27209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.56806619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52243912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.639965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166723 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360311 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018654 11.706877 6.015545 33 1 0 0.832298 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698653 5.841865 11.965735 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621067 13.042052 8.930292 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664033 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538530 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701458 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301108 6.508265 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398531 40 H 4.910516 7.321676 7.927383 3.573671 5.574357 41 H 6.562863 4.515395 2.593793 2.245379 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369993 0.000000 9 N 9.054777 11.118592 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961519 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036632 24 C 6.278101 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628929 2.857962 4.833288 6.554373 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415145 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255013 6.664907 13.702743 6.084058 31 C 4.863499 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000850 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563004 4.881170 3.491554 7.378251 40 H 5.082745 7.125015 2.510178 5.649857 6.142185 41 H 4.087117 4.311844 4.908375 10.601511 4.392284 42 H 7.013994 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332346 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754706 6.299429 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860080 39 H 8.524723 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647957 9.046597 31 C 4.512832 6.827459 6.574170 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745358 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965936 7.218450 6.735275 33 H 9.003818 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470247 10.367508 43 H 11.001600 12.151900 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932369 12.768443 12.311778 39 H 8.082415 8.108520 9.392302 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272100 9.393676 4.964589 8.061614 40 H 7.076913 6.391945 7.492119 2.708616 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957578 6.553600 4.570694 44 H 2.790852 5.162017 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000985 7.256713 5.387815 42 H 11.086178 12.184611 13.839218 11.506475 9.451129 43 H 9.709744 11.110092 13.067577 11.484915 9.192090 44 H 5.972011 7.013472 8.967375 8.253101 6.073587 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755652465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211768622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000292 -0.000003268 -0.000002062 2 9 -0.000000483 -0.000001522 -0.000000900 3 9 0.000002404 0.000003108 0.000001484 4 8 0.000000744 0.000000837 0.000000477 5 7 -0.000002267 0.000000634 0.000001180 6 7 -0.000002440 0.000001536 0.000001530 7 7 -0.000002735 0.000002314 0.000002369 8 7 0.000000445 -0.000000974 -0.000000892 9 7 -0.000000052 0.000001680 0.000001141 10 6 -0.000002912 0.000002539 0.000002271 11 6 -0.000002488 0.000001267 0.000001510 12 6 -0.000001412 -0.000000290 0.000000117 13 6 0.000000050 -0.000000128 -0.000000108 14 6 0.000000870 -0.000001219 -0.000001121 15 6 0.000002458 -0.000001112 -0.000001375 16 6 0.000000461 -0.000001812 -0.000001229 17 6 -0.000000483 -0.000002876 -0.000001800 18 6 -0.000000064 -0.000001611 -0.000001026 19 6 -0.000000099 0.000001153 0.000000736 20 6 -0.000000072 -0.000000908 -0.000000632 21 6 -0.000000887 -0.000001440 -0.000000678 22 6 -0.000000930 -0.000000733 -0.000000271 23 6 0.000000040 0.000000380 0.000000324 24 6 0.000000768 0.000000939 0.000000477 25 6 0.000000741 0.000000311 -0.000000042 26 6 0.000000623 0.000000334 0.000000070 27 6 0.000001309 0.000001534 0.000000737 28 6 0.000001659 0.000002001 0.000000854 29 6 0.000001323 0.000001225 0.000000507 30 6 0.000000580 0.000000045 -0.000000087 31 6 0.000000301 -0.000000368 -0.000000375 32 1 -0.000003232 0.000003181 0.000002919 33 1 -0.000002391 0.000000948 0.000001139 34 1 0.000000592 0.000000520 0.000000139 35 1 0.000000436 -0.000002030 -0.000001445 36 1 -0.000000856 -0.000003537 -0.000002185 37 1 -0.000001504 -0.000002347 -0.000001164 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001371 0.000001872 0.000000890 40 1 0.000001372 0.000000654 0.000000108 41 1 0.000001632 0.000002134 0.000001029 42 1 0.000001615 0.000001600 0.000000661 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001928 -0.000001049 -0.000000182 45 1 -0.000001822 -0.000000739 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000033 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 86 DE= 1.00D-11 DEPred=-1.64D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00294 0.00334 0.00423 0.00848 Eigenvalues --- 0.00901 0.01066 0.01443 0.01561 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02279 0.02295 0.02437 Eigenvalues --- 0.02490 0.02553 0.03144 0.03422 0.04524 Eigenvalues --- 0.04790 0.04838 0.05170 0.05528 0.05558 Eigenvalues --- 0.05646 0.06021 0.06275 0.06652 0.06890 Eigenvalues --- 0.07690 0.08408 0.08471 0.09465 0.12559 Eigenvalues --- 0.15093 0.15696 0.15793 0.15913 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16052 0.16156 0.16916 0.18416 Eigenvalues --- 0.19344 0.19465 0.20871 0.22054 0.22155 Eigenvalues --- 0.22660 0.22988 0.23452 0.23723 0.23951 Eigenvalues --- 0.24405 0.24681 0.24895 0.25009 0.25034 Eigenvalues --- 0.25102 0.25405 0.25847 0.25993 0.27387 Eigenvalues --- 0.28727 0.29515 0.30273 0.30412 0.30962 Eigenvalues --- 0.31751 0.33317 0.34433 0.34473 0.34547 Eigenvalues --- 0.34675 0.34758 0.34988 0.35061 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35507 Eigenvalues --- 0.35779 0.35941 0.36301 0.36518 0.37048 Eigenvalues --- 0.40464 0.41214 0.42020 0.42064 0.42314 Eigenvalues --- 0.43175 0.43786 0.45384 0.45870 0.46375 Eigenvalues --- 0.46565 0.46933 0.47052 0.47326 0.47465 Eigenvalues --- 0.47861 0.47915 0.49184 0.50846 0.52263 Eigenvalues --- 0.52773 0.53917 0.54494 0.55845 0.59347 Eigenvalues --- 0.64419 0.67620 1.27244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.46358215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60707429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.261971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793246 2.825099 3 9 0 2.451656 9.492839 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723951 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275770 11.919166 10 6 0 3.051934 11.675299 5.531701 11 6 0 1.478445 12.094201 4.228377 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086175 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057922 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747234 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423667 10.051637 22 6 0 0.858276 5.861447 10.892574 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254675 5.360368 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380220 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143189 32 1 0 4.018663 11.706851 6.015564 33 1 0 0.832337 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102426 8.975448 37 1 0 -0.985549 6.858354 10.482484 38 1 0 0.698615 5.841793 11.965728 39 1 0 3.168233 4.945608 8.554081 40 1 0 1.458422 5.944608 7.063058 41 1 0 1.968567 8.716722 2.471405 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267377 6.486092 3.597063 48 1 0 -1.343700 7.408185 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409654 3.872009 5.494770 2.820815 0.000000 6 N 5.900391 5.172104 6.070848 3.049363 1.349025 7 N 7.599728 5.296348 5.338199 4.397067 2.190287 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183446 5.820910 5.936138 3.981182 2.079912 11 C 6.562107 3.992315 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296616 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771556 6.005380 6.943342 22 C 6.076017 9.885462 11.550595 6.884274 7.844911 23 C 6.760733 10.151468 11.126324 6.686704 7.898262 24 C 6.290508 9.250253 9.836069 5.538513 7.058353 25 C 4.973173 7.935825 8.919417 4.408838 6.047587 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055467 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634046 32 H 7.972925 6.895245 6.558680 4.701453 3.121802 33 H 6.741824 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671805 11.301137 6.508294 7.186933 38 H 6.778389 10.746545 12.590853 7.903408 8.684980 39 H 7.116042 9.694838 9.675295 5.733468 7.398461 40 H 4.910522 7.321651 7.927349 3.573629 5.574279 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540778 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118554 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804856 0.000000 11 C 2.203912 1.321067 5.609521 11.213215 2.085665 12 C 2.427736 3.594304 3.341577 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123476 10.249035 6.472283 1.163106 8.961484 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270455 5.075589 2.592414 8.036602 24 C 6.278044 8.416169 4.238680 3.510314 7.233279 25 C 5.461789 7.628864 2.857958 4.833288 6.554305 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306040 4.256420 5.162084 11.415144 4.607975 28 C 5.374687 4.788538 6.517169 12.725478 5.426404 29 C 6.075621 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863510 4.757736 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305839 9.492888 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215202 4.952774 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014196 4.065528 5.637403 8.000904 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553240 8.562900 4.881166 3.491555 7.378146 40 H 5.082653 7.124913 2.510171 5.649857 6.142080 41 H 4.087138 4.311838 4.908373 10.601511 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933757 43 H 6.649480 5.951453 7.426411 14.619587 6.870488 44 H 3.259905 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136069 3.755716 46 H 5.583566 6.837722 2.961515 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255311 8.881933 8.854905 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277812 6.320315 6.464064 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144773 7.595418 7.558363 7.516200 7.905343 24 C 8.270948 6.769325 6.535594 6.570653 6.833234 25 C 7.307335 5.578843 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684905 5.841263 4.953399 5.698791 37 H 8.520517 6.465028 6.754737 6.299440 7.054213 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524639 7.238980 6.883348 7.046530 7.167091 40 H 6.771506 5.112178 4.579713 4.582263 4.737725 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887075 5.048848 4.694347 5.099589 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745314 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065379 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703925 4.534184 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528065 9.278425 8.067604 6.997938 28 C 10.019394 10.912665 10.638100 9.406798 8.363912 29 C 10.783246 11.777616 11.630053 10.452826 9.326671 30 C 10.267819 11.365255 11.381503 10.296970 9.078106 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965898 7.218369 6.735199 33 H 9.003847 9.957541 10.011634 9.117065 8.071516 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351701 42 H 11.861981 12.843990 12.667138 11.470232 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486416 7.727014 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396991 7.259364 6.092521 4.865239 47 H 6.812547 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912547 8.891835 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434326 6.219971 7.009768 7.080844 33 H 3.016658 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273451 9.077550 10.450604 11.100095 10.459768 38 H 9.979031 10.546947 11.932392 12.768465 12.311799 39 H 8.082389 8.108492 9.392274 10.531065 10.517867 40 H 5.845014 6.075989 7.420125 8.429793 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948030 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080042 8.276681 9.182683 5.566874 6.814255 38 H 10.967370 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271981 9.393599 4.964564 8.061607 40 H 7.076885 6.391833 7.492040 2.708574 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605262 6.933632 6.069755 43 H 2.137511 7.887341 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748870 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738290 10.001008 7.256682 5.387776 42 H 11.086180 12.184640 13.839241 11.506447 9.451099 43 H 9.709749 11.110121 13.067599 11.484891 9.192063 44 H 5.972030 7.013523 8.967410 8.253062 6.073543 45 H 4.766383 5.423587 7.242299 6.626327 4.570935 46 H 5.816779 6.864187 8.428457 6.312136 3.970642 47 H 5.434120 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021486 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755477112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211593396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 605. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003292 -0.000002177 2 9 -0.000000379 -0.000001554 -0.000000970 3 9 0.000002431 0.000003119 0.000001442 4 8 0.000000678 0.000000885 0.000000232 5 7 -0.000002047 0.000001078 0.000000831 6 7 -0.000002280 0.000001454 0.000001729 7 7 -0.000003216 0.000002565 0.000002324 8 7 0.000000332 -0.000001002 -0.000000675 9 7 -0.000000101 0.000001718 0.000001096 10 6 -0.000002818 0.000002155 0.000002371 11 6 -0.000002493 0.000001190 0.000001461 12 6 -0.000001642 -0.000000595 0.000000095 13 6 0.000000299 0.000000040 -0.000000137 14 6 0.000000823 -0.000001461 -0.000000995 15 6 0.000002558 -0.000000992 -0.000001258 16 6 0.000000408 -0.000001686 -0.000001295 17 6 -0.000000453 -0.000002823 -0.000001848 18 6 0.000000021 -0.000001654 -0.000001078 19 6 0.000000066 0.000001037 0.000000865 20 6 -0.000000042 -0.000000933 -0.000000543 21 6 -0.000000852 -0.000001375 -0.000000839 22 6 -0.000000736 -0.000000786 -0.000000323 23 6 -0.000000248 0.000000537 0.000000276 24 6 0.000000697 0.000000951 0.000000403 25 6 0.000000718 0.000000220 0.000000058 26 6 0.000000591 0.000000346 0.000000126 27 6 0.000001423 0.000001552 0.000000638 28 6 0.000001567 0.000001954 0.000001067 29 6 0.000001390 0.000001256 0.000000424 30 6 0.000000651 0.000000036 -0.000000149 31 6 0.000000110 -0.000000343 -0.000000176 32 1 -0.000003149 0.000003226 0.000002933 33 1 -0.000002306 0.000000860 0.000001247 34 1 0.000000538 0.000000457 0.000000302 35 1 0.000000390 -0.000001998 -0.000001463 36 1 -0.000000796 -0.000003585 -0.000002138 37 1 -0.000001539 -0.000002281 -0.000001156 38 1 -0.000001487 -0.000001121 -0.000000384 39 1 0.000001352 0.000001836 0.000000912 40 1 0.000001348 0.000000644 0.000000080 41 1 0.000001605 0.000002155 0.000001012 42 1 0.000001594 0.000001599 0.000000683 43 1 0.000000284 -0.000000563 -0.000000463 44 1 -0.000001930 -0.000001011 -0.000000284 45 1 -0.000001816 -0.000000686 0.000000032 46 1 0.000002901 -0.000000337 -0.000000967 47 1 0.000002934 -0.000001958 -0.000002039 48 1 0.000002849 -0.000000835 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001481 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 0.000000051 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 87 DE= -8.41D-11 DEPred=-1.26D-11 R= 6.67D+00 Trust test= 6.67D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00845 Eigenvalues --- 0.00894 0.01056 0.01437 0.01562 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02244 0.02279 0.02295 0.02435 Eigenvalues --- 0.02490 0.02556 0.03145 0.03426 0.04522 Eigenvalues --- 0.04812 0.04840 0.05173 0.05527 0.05553 Eigenvalues --- 0.05646 0.06020 0.06303 0.06643 0.06878 Eigenvalues --- 0.07610 0.08410 0.08469 0.09466 0.12543 Eigenvalues --- 0.15021 0.15690 0.15773 0.15907 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16051 0.16153 0.16882 0.18421 Eigenvalues --- 0.19324 0.19456 0.20921 0.22054 0.22153 Eigenvalues --- 0.22680 0.22988 0.23446 0.23732 0.23946 Eigenvalues --- 0.24393 0.24680 0.24894 0.25006 0.25035 Eigenvalues --- 0.25104 0.25392 0.25846 0.25982 0.27364 Eigenvalues --- 0.28728 0.29508 0.30270 0.30401 0.30960 Eigenvalues --- 0.31684 0.33316 0.34432 0.34473 0.34544 Eigenvalues --- 0.34680 0.34756 0.34982 0.35056 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35509 Eigenvalues --- 0.35773 0.35938 0.36290 0.36523 0.37046 Eigenvalues --- 0.40475 0.41214 0.42009 0.42044 0.42310 Eigenvalues --- 0.43161 0.43769 0.45384 0.45848 0.46399 Eigenvalues --- 0.46584 0.46934 0.47054 0.47323 0.47451 Eigenvalues --- 0.47867 0.47900 0.49138 0.50842 0.52249 Eigenvalues --- 0.52774 0.53931 0.54498 0.55812 0.59361 Eigenvalues --- 0.64334 0.67582 1.27228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.44941803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52339427D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.606495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947815 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166723 4.198457 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360312 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015545 33 1 0 0.832298 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698653 5.841865 11.965734 39 1 0 3.168188 4.945514 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471414 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621068 13.042052 8.930292 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047632 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701458 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783306 37 H 4.427794 8.671776 11.301108 6.508265 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675325 5.733498 7.398531 40 H 4.910516 7.321676 7.927383 3.573671 5.574357 41 H 6.562863 4.515395 2.593793 2.245379 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369993 0.000000 9 N 9.054777 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952214 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481161 19 C 8.123500 10.249070 6.472282 1.163106 8.961518 20 C 5.543231 7.773830 2.454793 5.390105 6.759362 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140829 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270485 5.075588 2.592414 8.036632 24 C 6.278101 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628929 2.857962 4.833288 6.554372 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415144 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820898 6.123894 30 C 5.844857 5.255013 6.664907 13.702743 6.084058 31 C 4.863499 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014137 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553325 8.563004 4.881170 3.491554 7.378251 40 H 5.082744 7.125015 2.510178 5.649857 6.142184 41 H 4.087117 4.311844 4.908375 10.601511 4.392284 42 H 7.013994 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765717 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769352 6.535609 6.570654 6.833221 25 C 7.307388 5.578871 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804599 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860079 39 H 8.524722 7.239023 6.883374 7.046535 7.167074 40 H 6.771593 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745357 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965936 7.218450 6.735275 33 H 9.003818 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579663 7.317756 6.351719 42 H 11.861965 12.843976 12.667138 11.470246 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932369 12.768443 12.311778 39 H 8.082415 8.108520 9.392302 10.531092 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276630 9.182622 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272100 9.393675 4.964589 8.061614 40 H 7.076913 6.391945 7.492119 2.708616 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957578 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256712 5.387815 42 H 11.086178 12.184611 13.839218 11.506475 9.451129 43 H 9.709744 11.110092 13.067577 11.484915 9.192090 44 H 5.972011 7.013472 8.967375 8.253101 6.073587 45 H 4.766368 5.423533 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755646678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211762837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000292 -0.000003267 -0.000002063 2 9 -0.000000481 -0.000001523 -0.000000899 3 9 0.000002405 0.000003108 0.000001484 4 8 0.000000744 0.000000836 0.000000479 5 7 -0.000002267 0.000000640 0.000001183 6 7 -0.000002437 0.000001530 0.000001527 7 7 -0.000002739 0.000002317 0.000002371 8 7 0.000000445 -0.000000974 -0.000000890 9 7 -0.000000051 0.000001680 0.000001141 10 6 -0.000002912 0.000002539 0.000002273 11 6 -0.000002486 0.000001263 0.000001503 12 6 -0.000001413 -0.000000288 0.000000118 13 6 0.000000052 -0.000000128 -0.000000109 14 6 0.000000870 -0.000001219 -0.000001121 15 6 0.000002459 -0.000001112 -0.000001375 16 6 0.000000459 -0.000001812 -0.000001230 17 6 -0.000000482 -0.000002876 -0.000001801 18 6 -0.000000064 -0.000001612 -0.000001026 19 6 -0.000000099 0.000001153 0.000000735 20 6 -0.000000071 -0.000000908 -0.000000632 21 6 -0.000000887 -0.000001440 -0.000000679 22 6 -0.000000930 -0.000000733 -0.000000271 23 6 0.000000039 0.000000380 0.000000324 24 6 0.000000768 0.000000939 0.000000477 25 6 0.000000741 0.000000311 -0.000000042 26 6 0.000000622 0.000000335 0.000000068 27 6 0.000001309 0.000001534 0.000000737 28 6 0.000001661 0.000002000 0.000000855 29 6 0.000001323 0.000001226 0.000000507 30 6 0.000000579 0.000000045 -0.000000086 31 6 0.000000300 -0.000000368 -0.000000373 32 1 -0.000003232 0.000003181 0.000002919 33 1 -0.000002391 0.000000947 0.000001140 34 1 0.000000593 0.000000520 0.000000139 35 1 0.000000436 -0.000002029 -0.000001445 36 1 -0.000000856 -0.000003537 -0.000002184 37 1 -0.000001504 -0.000002347 -0.000001165 38 1 -0.000001503 -0.000001141 -0.000000380 39 1 0.000001371 0.000001872 0.000000890 40 1 0.000001372 0.000000654 0.000000108 41 1 0.000001632 0.000002135 0.000001028 42 1 0.000001615 0.000001600 0.000000661 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001928 -0.000001049 -0.000000183 45 1 -0.000001823 -0.000000739 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 88 DE= 8.55D-11 DEPred=-1.61D-11 R=-5.32D+00 Trust test=-5.32D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00295 0.00335 0.00423 0.00848 Eigenvalues --- 0.00901 0.01066 0.01444 0.01562 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02279 0.02296 0.02437 Eigenvalues --- 0.02490 0.02554 0.03144 0.03425 0.04524 Eigenvalues --- 0.04790 0.04839 0.05171 0.05528 0.05559 Eigenvalues --- 0.05646 0.06022 0.06275 0.06651 0.06890 Eigenvalues --- 0.07690 0.08408 0.08471 0.09466 0.12560 Eigenvalues --- 0.15094 0.15697 0.15795 0.15913 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16053 0.16156 0.16918 0.18417 Eigenvalues --- 0.19345 0.19467 0.20873 0.22054 0.22155 Eigenvalues --- 0.22660 0.22988 0.23453 0.23728 0.23951 Eigenvalues --- 0.24408 0.24681 0.24895 0.25009 0.25035 Eigenvalues --- 0.25102 0.25404 0.25847 0.25993 0.27398 Eigenvalues --- 0.28746 0.29528 0.30276 0.30412 0.30964 Eigenvalues --- 0.31746 0.33317 0.34433 0.34473 0.34547 Eigenvalues --- 0.34675 0.34758 0.34989 0.35062 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35508 Eigenvalues --- 0.35779 0.35941 0.36316 0.36521 0.37049 Eigenvalues --- 0.40467 0.41216 0.42024 0.42065 0.42314 Eigenvalues --- 0.43175 0.43786 0.45384 0.45869 0.46376 Eigenvalues --- 0.46566 0.46933 0.47052 0.47328 0.47468 Eigenvalues --- 0.47862 0.47915 0.49186 0.50851 0.52264 Eigenvalues --- 0.52783 0.53925 0.54514 0.55847 0.59348 Eigenvalues --- 0.64426 0.67621 1.27263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.40785440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60708468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.237091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025396 10.793245 2.825099 3 9 0 2.451656 9.492839 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723950 12.460341 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275770 11.919166 10 6 0 3.051933 11.675299 5.531701 11 6 0 1.478445 12.094201 4.228377 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086175 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423667 10.051637 22 6 0 0.858276 5.861447 10.892575 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254674 5.360367 8.967738 25 6 0 1.298036 5.921821 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811698 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143190 32 1 0 4.018663 11.706852 6.015564 33 1 0 0.832336 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985548 6.858354 10.482484 38 1 0 0.698615 5.841794 11.965728 39 1 0 3.168233 4.945608 8.554081 40 1 0 1.458422 5.944608 7.063058 41 1 0 1.968567 8.716722 2.471405 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971795 11.058755 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409654 3.872009 5.494769 2.820816 0.000000 6 N 5.900391 5.172104 6.070847 3.049363 1.349025 7 N 7.599728 5.296348 5.338199 4.397067 2.190287 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183446 5.820910 5.936137 3.981182 2.079912 11 C 6.562106 3.992314 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771556 6.005380 6.943342 22 C 6.076017 9.885462 11.550595 6.884274 7.844910 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290508 9.250253 9.836069 5.538513 7.058353 25 C 4.973173 7.935825 8.919417 4.408838 6.047587 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558680 4.701453 3.121802 33 H 6.741823 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671805 11.301136 6.508294 7.186933 38 H 6.778389 10.746545 12.590853 7.903408 8.684980 39 H 7.116042 9.694838 9.675295 5.733469 7.398462 40 H 4.910522 7.321651 7.927349 3.573629 5.574280 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884021 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116304 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540779 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118555 7.617961 0.000000 10 C 1.321463 1.358149 5.684369 9.804856 0.000000 11 C 2.203912 1.321067 5.609521 11.213215 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123476 10.249036 6.472283 1.163106 8.961484 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270456 5.075589 2.592414 8.036602 24 C 6.278044 8.416170 4.238680 3.510314 7.233280 25 C 5.461789 7.628864 2.857958 4.833288 6.554305 26 C 3.973133 4.237705 4.397290 11.261237 4.555886 27 C 4.306040 4.256420 5.162084 11.415144 4.607975 28 C 5.374687 4.788538 6.517169 12.725478 5.426404 29 C 6.075621 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863510 4.757736 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305839 9.492888 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215202 4.952774 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789366 9.014195 4.065528 5.637403 8.000904 38 H 7.960795 10.200349 5.828473 3.488161 8.998033 39 H 6.553241 8.562901 4.881166 3.491555 7.378147 40 H 5.082653 7.124914 2.510171 5.649857 6.142081 41 H 4.087138 4.311838 4.908373 10.601511 4.392297 42 H 7.014016 5.981922 8.265829 14.819539 6.933757 43 H 6.649480 5.951452 7.426411 14.619587 6.870488 44 H 3.259905 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136070 3.755716 46 H 5.583566 6.837722 2.961515 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159314 11.274615 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255312 8.881933 8.854905 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277811 6.320315 6.464063 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873890 23 C 9.144774 7.595418 7.558363 7.516200 7.905343 24 C 8.270948 6.769326 6.535595 6.570653 6.833234 25 C 7.307335 5.578843 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684905 5.841263 4.953399 5.698791 37 H 8.520516 6.465027 6.754736 6.299440 7.054214 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524639 7.238980 6.883348 7.046530 7.167091 40 H 6.771507 5.112179 4.579713 4.582263 4.737725 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827465 6.574173 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745314 7.059637 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065379 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703925 4.534184 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528065 9.278425 8.067604 6.997938 28 C 10.019394 10.912665 10.638100 9.406798 8.363912 29 C 10.783246 11.777616 11.630053 10.452826 9.326671 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965898 7.218369 6.735200 33 H 9.003847 9.957541 10.011634 9.117065 8.071517 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317739 6.351701 42 H 11.861981 12.843990 12.667138 11.470232 10.367492 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486416 7.727015 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812547 7.961430 8.093355 7.110581 5.799037 48 H 7.820032 8.912546 8.891834 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219971 7.009768 7.080844 33 H 3.016659 3.475622 3.844163 3.842934 3.421604 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273451 9.077550 10.450604 11.100095 10.459768 38 H 9.979030 10.546947 11.932391 12.768465 12.311799 39 H 8.082389 8.108492 9.392274 10.531065 10.517868 40 H 5.845014 6.075990 7.420126 8.429793 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686629 4.789000 5.494758 5.261223 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080042 8.276680 9.182682 5.566874 6.814255 38 H 10.967370 8.990333 10.795877 6.949319 8.936980 39 H 9.379702 7.271982 9.393599 4.964564 8.061607 40 H 7.076885 6.391833 7.492041 2.708574 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770696 4.605262 6.933632 6.069755 43 H 2.137511 7.887341 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093713 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521724 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738290 10.001008 7.256683 5.387777 42 H 11.086180 12.184640 13.839241 11.506448 9.451099 43 H 9.709749 11.110121 13.067598 11.484891 9.192064 44 H 5.972030 7.013523 8.967409 8.253062 6.073543 45 H 4.766383 5.423587 7.242299 6.626327 4.570935 46 H 5.816779 6.864187 8.428457 6.312135 3.970642 47 H 5.434120 7.013607 8.902066 7.516048 5.117412 48 H 6.732826 8.113100 9.909845 8.021485 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755493552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211609833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2837 2430. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003293 -0.000002176 2 9 -0.000000383 -0.000001552 -0.000000969 3 9 0.000002429 0.000003120 0.000001443 4 8 0.000000678 0.000000886 0.000000232 5 7 -0.000002046 0.000001067 0.000000829 6 7 -0.000002284 0.000001460 0.000001731 7 7 -0.000003210 0.000002559 0.000002320 8 7 0.000000334 -0.000001002 -0.000000677 9 7 -0.000000100 0.000001718 0.000001097 10 6 -0.000002818 0.000002158 0.000002370 11 6 -0.000002495 0.000001199 0.000001468 12 6 -0.000001639 -0.000000593 0.000000095 13 6 0.000000297 0.000000038 -0.000000136 14 6 0.000000824 -0.000001460 -0.000000996 15 6 0.000002557 -0.000000994 -0.000001259 16 6 0.000000408 -0.000001685 -0.000001295 17 6 -0.000000453 -0.000002824 -0.000001846 18 6 0.000000020 -0.000001653 -0.000001078 19 6 0.000000064 0.000001038 0.000000864 20 6 -0.000000043 -0.000000933 -0.000000544 21 6 -0.000000852 -0.000001375 -0.000000837 22 6 -0.000000738 -0.000000785 -0.000000322 23 6 -0.000000246 0.000000536 0.000000277 24 6 0.000000698 0.000000952 0.000000403 25 6 0.000000718 0.000000220 0.000000057 26 6 0.000000592 0.000000345 0.000000127 27 6 0.000001421 0.000001551 0.000000639 28 6 0.000001569 0.000001955 0.000001063 29 6 0.000001389 0.000001255 0.000000426 30 6 0.000000651 0.000000036 -0.000000150 31 6 0.000000114 -0.000000344 -0.000000180 32 1 -0.000003150 0.000003225 0.000002933 33 1 -0.000002307 0.000000861 0.000001247 34 1 0.000000538 0.000000458 0.000000300 35 1 0.000000391 -0.000001999 -0.000001463 36 1 -0.000000796 -0.000003584 -0.000002138 37 1 -0.000001539 -0.000002281 -0.000001156 38 1 -0.000001487 -0.000001121 -0.000000384 39 1 0.000001352 0.000001836 0.000000911 40 1 0.000001348 0.000000644 0.000000080 41 1 0.000001606 0.000002154 0.000001013 42 1 0.000001594 0.000001598 0.000000683 43 1 0.000000284 -0.000000563 -0.000000462 44 1 -0.000001929 -0.000001012 -0.000000283 45 1 -0.000001816 -0.000000686 0.000000031 46 1 0.000002901 -0.000000337 -0.000000967 47 1 0.000002934 -0.000001957 -0.000002038 48 1 0.000002849 -0.000000835 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000050 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 89 DE= 9.09D-13 DEPred=-1.24D-11 R=-7.35D-02 Trust test=-7.35D-02 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00252 0.00316 0.00353 0.00451 0.00845 Eigenvalues --- 0.00894 0.01056 0.01438 0.01563 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02244 0.02279 0.02296 0.02436 Eigenvalues --- 0.02490 0.02557 0.03145 0.03428 0.04522 Eigenvalues --- 0.04811 0.04840 0.05173 0.05527 0.05554 Eigenvalues --- 0.05646 0.06021 0.06302 0.06643 0.06878 Eigenvalues --- 0.07611 0.08410 0.08469 0.09466 0.12545 Eigenvalues --- 0.15024 0.15691 0.15776 0.15907 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16052 0.16153 0.16884 0.18422 Eigenvalues --- 0.19325 0.19458 0.20923 0.22054 0.22153 Eigenvalues --- 0.22680 0.22988 0.23447 0.23736 0.23946 Eigenvalues --- 0.24396 0.24680 0.24894 0.25006 0.25036 Eigenvalues --- 0.25105 0.25393 0.25846 0.25982 0.27375 Eigenvalues --- 0.28749 0.29520 0.30274 0.30401 0.30960 Eigenvalues --- 0.31686 0.33316 0.34432 0.34473 0.34544 Eigenvalues --- 0.34680 0.34756 0.34983 0.35057 0.35315 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35509 Eigenvalues --- 0.35773 0.35939 0.36304 0.36526 0.37047 Eigenvalues --- 0.40478 0.41216 0.42013 0.42045 0.42310 Eigenvalues --- 0.43162 0.43770 0.45384 0.45848 0.46399 Eigenvalues --- 0.46585 0.46934 0.47053 0.47325 0.47454 Eigenvalues --- 0.47868 0.47900 0.49141 0.50846 0.52249 Eigenvalues --- 0.52784 0.53939 0.54518 0.55815 0.59362 Eigenvalues --- 0.64342 0.67583 1.27247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.32478536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52440446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.568944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361682 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086172 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254648 5.360312 8.967731 25 6 0 1.298013 5.921771 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015545 33 1 0 0.832299 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698653 5.841864 11.965734 39 1 0 3.168188 4.945515 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471414 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486080 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494759 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621068 13.042052 8.930292 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581418 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047632 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301109 6.508266 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684944 39 H 7.116039 9.694861 9.675324 5.733498 7.398531 40 H 4.910516 7.321676 7.927383 3.573671 5.574356 41 H 6.562863 4.515395 2.593793 2.245379 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232990 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123500 10.249069 6.472282 1.163106 8.961518 20 C 5.543231 7.773830 2.454793 5.390105 6.759361 21 C 6.428020 8.687584 3.724284 4.831489 7.607533 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036632 24 C 6.278100 8.416238 4.238682 3.510313 7.233350 25 C 5.461846 7.628928 2.857962 4.833288 6.554372 26 C 3.973120 4.237704 4.397291 11.261238 4.555877 27 C 4.306020 4.256419 5.162085 11.415144 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820898 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789314 9.014138 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553324 8.563003 4.881170 3.491554 7.378251 40 H 5.082744 7.125014 2.510178 5.649857 6.142184 41 H 4.087117 4.311844 4.908375 10.601510 4.392284 42 H 7.013994 5.981906 8.265831 14.819540 6.933732 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765716 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769351 6.535609 6.570654 6.833221 25 C 7.307387 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485354 8.259162 8.860079 39 H 8.524722 7.239023 6.883374 7.046535 7.167074 40 H 6.771592 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745357 7.059660 33 H 5.679145 7.568704 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834812 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065374 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997955 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965936 7.218450 6.735274 33 H 9.003818 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579663 7.317755 6.351719 42 H 11.861965 12.843976 12.667138 11.470246 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429739 6.739303 6.040892 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932369 12.768443 12.311778 39 H 8.082415 8.108520 9.392302 10.531092 10.517893 40 H 5.845046 6.076024 7.420158 8.429823 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276631 9.182623 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272099 9.393675 4.964589 8.061614 40 H 7.076913 6.391944 7.492118 2.708616 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957578 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256712 5.387814 42 H 11.086178 12.184611 13.839218 11.506475 9.451129 43 H 9.709744 11.110092 13.067577 11.484915 9.192090 44 H 5.972011 7.013472 8.967375 8.253101 6.073587 45 H 4.766368 5.423534 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970613 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919116 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755643356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211759516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000009 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3447. 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 3.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 78. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003267 -0.000002064 2 9 -0.000000479 -0.000001524 -0.000000899 3 9 0.000002405 0.000003108 0.000001484 4 8 0.000000744 0.000000835 0.000000480 5 7 -0.000002267 0.000000645 0.000001185 6 7 -0.000002435 0.000001526 0.000001524 7 7 -0.000002744 0.000002320 0.000002372 8 7 0.000000446 -0.000000974 -0.000000888 9 7 -0.000000051 0.000001680 0.000001142 10 6 -0.000002913 0.000002539 0.000002275 11 6 -0.000002484 0.000001259 0.000001498 12 6 -0.000001415 -0.000000287 0.000000119 13 6 0.000000054 -0.000000128 -0.000000109 14 6 0.000000870 -0.000001218 -0.000001121 15 6 0.000002459 -0.000001112 -0.000001375 16 6 0.000000458 -0.000001812 -0.000001230 17 6 -0.000000482 -0.000002876 -0.000001801 18 6 -0.000000063 -0.000001613 -0.000001027 19 6 -0.000000100 0.000001154 0.000000735 20 6 -0.000000071 -0.000000908 -0.000000632 21 6 -0.000000887 -0.000001439 -0.000000679 22 6 -0.000000929 -0.000000733 -0.000000271 23 6 0.000000039 0.000000381 0.000000324 24 6 0.000000767 0.000000939 0.000000477 25 6 0.000000742 0.000000311 -0.000000041 26 6 0.000000621 0.000000336 0.000000067 27 6 0.000001309 0.000001534 0.000000736 28 6 0.000001662 0.000001999 0.000000856 29 6 0.000001323 0.000001226 0.000000506 30 6 0.000000579 0.000000045 -0.000000086 31 6 0.000000299 -0.000000368 -0.000000371 32 1 -0.000003231 0.000003181 0.000002920 33 1 -0.000002391 0.000000946 0.000001140 34 1 0.000000593 0.000000520 0.000000139 35 1 0.000000436 -0.000002028 -0.000001445 36 1 -0.000000855 -0.000003537 -0.000002184 37 1 -0.000001504 -0.000002347 -0.000001165 38 1 -0.000001502 -0.000001141 -0.000000380 39 1 0.000001370 0.000001872 0.000000890 40 1 0.000001372 0.000000654 0.000000108 41 1 0.000001631 0.000002135 0.000001028 42 1 0.000001616 0.000001600 0.000000660 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001929 -0.000001049 -0.000000183 45 1 -0.000001823 -0.000000739 -0.000000055 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 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 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 90 DE= -8.19D-12 DEPred=-1.57D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00295 0.00335 0.00424 0.00848 Eigenvalues --- 0.00901 0.01066 0.01444 0.01562 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02280 0.02297 0.02437 Eigenvalues --- 0.02490 0.02554 0.03144 0.03427 0.04524 Eigenvalues --- 0.04790 0.04839 0.05171 0.05528 0.05560 Eigenvalues --- 0.05646 0.06023 0.06276 0.06651 0.06891 Eigenvalues --- 0.07690 0.08408 0.08471 0.09466 0.12561 Eigenvalues --- 0.15095 0.15698 0.15797 0.15914 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16054 0.16156 0.16921 0.18417 Eigenvalues --- 0.19345 0.19469 0.20876 0.22054 0.22155 Eigenvalues --- 0.22661 0.22989 0.23453 0.23733 0.23951 Eigenvalues --- 0.24410 0.24682 0.24895 0.25009 0.25035 Eigenvalues --- 0.25103 0.25404 0.25847 0.25993 0.27409 Eigenvalues --- 0.28765 0.29541 0.30280 0.30412 0.30964 Eigenvalues --- 0.31743 0.33317 0.34433 0.34473 0.34547 Eigenvalues --- 0.34675 0.34758 0.34989 0.35063 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35508 Eigenvalues --- 0.35779 0.35941 0.36330 0.36523 0.37050 Eigenvalues --- 0.40469 0.41218 0.42029 0.42066 0.42314 Eigenvalues --- 0.43175 0.43785 0.45384 0.45868 0.46377 Eigenvalues --- 0.46568 0.46933 0.47052 0.47330 0.47471 Eigenvalues --- 0.47864 0.47915 0.49188 0.50855 0.52265 Eigenvalues --- 0.52793 0.53933 0.54533 0.55849 0.59349 Eigenvalues --- 0.64432 0.67621 1.27281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.35049677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60705141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.209394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979330 6.700012 2 9 0 -2.025396 10.793245 2.825099 3 9 0 2.451656 9.492839 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723950 12.460342 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275770 11.919166 10 6 0 3.051933 11.675299 5.531701 11 6 0 1.478444 12.094201 4.228377 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086175 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088990 6.423667 10.051637 22 6 0 0.858276 5.861448 10.892575 23 6 0 2.036644 5.325523 10.352126 24 6 0 2.254674 5.360367 8.967738 25 6 0 1.298036 5.921821 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449558 2.143190 32 1 0 4.018663 11.706852 6.015563 33 1 0 0.832336 12.479262 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985548 6.858355 10.482484 38 1 0 0.698615 5.841794 11.965728 39 1 0 3.168233 4.945607 8.554081 40 1 0 1.458421 5.944607 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971795 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409653 3.872009 5.494769 2.820816 0.000000 6 N 5.900391 5.172104 6.070847 3.049363 1.349025 7 N 7.599728 5.296348 5.338199 4.397067 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183446 5.820910 5.936137 3.981182 2.079912 11 C 6.562106 3.992314 5.022228 3.733587 1.345459 12 C 4.052539 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760774 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771555 6.005380 6.943341 22 C 6.076017 9.885462 11.550595 6.884274 7.844910 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290508 9.250253 9.836069 5.538513 7.058354 25 C 4.973173 7.935825 8.919417 4.408838 6.047587 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558680 4.701453 3.121802 33 H 6.741823 3.376799 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783318 37 H 4.427793 8.671805 11.301136 6.508294 7.186932 38 H 6.778389 10.746544 12.590853 7.903408 8.684980 39 H 7.116042 9.694838 9.675296 5.733469 7.398462 40 H 4.910522 7.321651 7.927349 3.573630 5.574280 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116303 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540779 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369979 0.000000 9 N 9.054752 11.118555 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804857 0.000000 11 C 2.203912 1.321067 5.609521 11.213215 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123477 10.249036 6.472283 1.163106 8.961484 20 C 5.543218 7.773815 2.454793 5.390106 6.759344 21 C 6.428042 8.687607 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206825 23 C 7.074973 9.270456 5.075589 2.592414 8.036602 24 C 6.278045 8.416170 4.238680 3.510314 7.233280 25 C 5.461790 7.628865 2.857958 4.833288 6.554306 26 C 3.973132 4.237705 4.397290 11.261237 4.555886 27 C 4.306040 4.256420 5.162084 11.415144 4.607975 28 C 5.374687 4.788538 6.517169 12.725478 5.426403 29 C 6.075621 5.274476 7.189312 13.820897 6.123916 30 C 5.844873 5.255026 6.664906 13.702742 6.084076 31 C 4.863510 4.757736 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492888 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215202 4.952774 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789365 9.014195 4.065528 5.637403 8.000904 38 H 7.960795 10.200348 5.828473 3.488161 8.998033 39 H 6.553242 8.562902 4.881166 3.491555 7.378148 40 H 5.082654 7.124915 2.510171 5.649857 6.142082 41 H 4.087138 4.311838 4.908373 10.601511 4.392297 42 H 7.014015 5.981922 8.265829 14.819539 6.933757 43 H 6.649480 5.951452 7.426411 14.619587 6.870488 44 H 3.259905 3.972065 4.056103 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136070 3.755716 46 H 5.583566 6.837722 2.961515 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159314 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255312 8.881933 8.854905 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277811 6.320315 6.464063 6.130412 6.765716 22 C 9.145674 7.396440 7.525163 7.324781 7.873890 23 C 9.144774 7.595418 7.558363 7.516200 7.905343 24 C 8.270949 6.769326 6.535595 6.570653 6.833234 25 C 7.307336 5.578844 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520516 6.465027 6.754736 6.299440 7.054214 38 H 9.978343 8.251571 8.485375 8.259169 8.860078 39 H 8.524640 7.238980 6.883348 7.046530 7.167091 40 H 6.771508 5.112179 4.579713 4.582263 4.737725 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383617 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745315 7.059638 33 H 5.679148 7.568722 7.151868 11.172776 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365433 5.085537 4.956773 9.801679 6.065379 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521966 5.053763 47 H 2.703925 4.534184 4.422466 9.434052 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528065 9.278425 8.067604 6.997938 28 C 10.019394 10.912665 10.638100 9.406798 8.363912 29 C 10.783246 11.777615 11.630053 10.452827 9.326671 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815034 8.242696 7.965898 7.218370 6.735200 33 H 9.003847 9.957541 10.011635 9.117065 8.071517 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317740 6.351701 42 H 11.861981 12.843990 12.667138 11.470232 10.367493 43 H 11.001615 12.151913 12.251217 11.212000 9.959647 44 H 7.011076 8.165899 8.486417 7.727015 6.498544 45 H 5.331032 6.429761 6.739301 6.040867 4.858970 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812547 7.961431 8.093355 7.110580 5.799037 48 H 7.820032 8.912546 8.891834 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219970 7.009767 7.080844 33 H 3.016659 3.475622 3.844163 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273451 9.077550 10.450604 11.100095 10.459768 38 H 9.979030 10.546946 11.932391 12.768465 12.311799 39 H 8.082389 8.108492 9.392274 10.531066 10.517868 40 H 5.845015 6.075990 7.420126 8.429793 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686629 4.789000 5.494758 5.261223 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826260 8.696693 8.495388 5.183620 5.218129 37 H 9.080042 8.276680 9.182682 5.566874 6.814255 38 H 10.967370 8.990333 10.795876 6.949319 8.936980 39 H 9.379702 7.271983 9.393600 4.964564 8.061607 40 H 7.076885 6.391834 7.492042 2.708575 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770695 4.605262 6.933632 6.069755 43 H 2.137511 7.887341 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093713 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001008 7.256683 5.387777 42 H 11.086180 12.184639 13.839241 11.506448 9.451100 43 H 9.709748 11.110121 13.067598 11.484891 9.192064 44 H 5.972030 7.013522 8.967409 8.253063 6.073544 45 H 4.766382 5.423586 7.242299 6.626328 4.570936 46 H 5.816779 6.864187 8.428457 6.312135 3.970642 47 H 5.434120 7.013607 8.902067 7.516048 5.117411 48 H 6.732826 8.113100 9.909845 8.021485 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755507192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211623470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2144 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000228 -0.000003293 -0.000002175 2 9 -0.000000386 -0.000001551 -0.000000969 3 9 0.000002428 0.000003120 0.000001444 4 8 0.000000677 0.000000887 0.000000233 5 7 -0.000002046 0.000001056 0.000000828 6 7 -0.000002289 0.000001464 0.000001731 7 7 -0.000003205 0.000002553 0.000002317 8 7 0.000000335 -0.000001003 -0.000000678 9 7 -0.000000100 0.000001717 0.000001097 10 6 -0.000002818 0.000002162 0.000002368 11 6 -0.000002497 0.000001206 0.000001475 12 6 -0.000001636 -0.000000590 0.000000096 13 6 0.000000295 0.000000036 -0.000000135 14 6 0.000000824 -0.000001459 -0.000000997 15 6 0.000002556 -0.000000995 -0.000001260 16 6 0.000000408 -0.000001685 -0.000001294 17 6 -0.000000453 -0.000002824 -0.000001845 18 6 0.000000018 -0.000001651 -0.000001079 19 6 0.000000063 0.000001039 0.000000863 20 6 -0.000000043 -0.000000933 -0.000000545 21 6 -0.000000853 -0.000001375 -0.000000836 22 6 -0.000000740 -0.000000784 -0.000000322 23 6 -0.000000243 0.000000534 0.000000277 24 6 0.000000699 0.000000952 0.000000403 25 6 0.000000718 0.000000221 0.000000056 26 6 0.000000593 0.000000345 0.000000128 27 6 0.000001420 0.000001551 0.000000641 28 6 0.000001571 0.000001955 0.000001059 29 6 0.000001388 0.000001255 0.000000428 30 6 0.000000651 0.000000036 -0.000000150 31 6 0.000000118 -0.000000344 -0.000000184 32 1 -0.000003150 0.000003225 0.000002933 33 1 -0.000002307 0.000000861 0.000001246 34 1 0.000000539 0.000000459 0.000000298 35 1 0.000000391 -0.000002000 -0.000001462 36 1 -0.000000797 -0.000003584 -0.000002139 37 1 -0.000001539 -0.000002282 -0.000001156 38 1 -0.000001488 -0.000001121 -0.000000384 39 1 0.000001353 0.000001836 0.000000911 40 1 0.000001348 0.000000644 0.000000080 41 1 0.000001606 0.000002154 0.000001014 42 1 0.000001594 0.000001598 0.000000683 43 1 0.000000285 -0.000000563 -0.000000462 44 1 -0.000001929 -0.000001012 -0.000000281 45 1 -0.000001816 -0.000000687 0.000000030 46 1 0.000002902 -0.000000337 -0.000000967 47 1 0.000002934 -0.000001957 -0.000002038 48 1 0.000002849 -0.000000835 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001481 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 0.000000049 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 91 DE= 7.28D-12 DEPred=-1.21D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00450 0.00845 Eigenvalues --- 0.00894 0.01056 0.01439 0.01564 0.01649 Eigenvalues --- 0.01809 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02244 0.02280 0.02297 0.02436 Eigenvalues --- 0.02490 0.02557 0.03145 0.03430 0.04522 Eigenvalues --- 0.04811 0.04840 0.05173 0.05528 0.05555 Eigenvalues --- 0.05646 0.06022 0.06301 0.06643 0.06878 Eigenvalues --- 0.07612 0.08410 0.08468 0.09466 0.12546 Eigenvalues --- 0.15026 0.15692 0.15778 0.15908 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16053 0.16153 0.16887 0.18422 Eigenvalues --- 0.19325 0.19460 0.20925 0.22054 0.22154 Eigenvalues --- 0.22681 0.22988 0.23447 0.23741 0.23946 Eigenvalues --- 0.24399 0.24680 0.24895 0.25006 0.25036 Eigenvalues --- 0.25105 0.25393 0.25846 0.25982 0.27386 Eigenvalues --- 0.28769 0.29533 0.30278 0.30401 0.30961 Eigenvalues --- 0.31686 0.33316 0.34432 0.34473 0.34545 Eigenvalues --- 0.34680 0.34756 0.34983 0.35058 0.35316 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35510 Eigenvalues --- 0.35773 0.35939 0.36318 0.36530 0.37049 Eigenvalues --- 0.40481 0.41218 0.42015 0.42047 0.42311 Eigenvalues --- 0.43162 0.43771 0.45384 0.45848 0.46400 Eigenvalues --- 0.46587 0.46934 0.47053 0.47327 0.47457 Eigenvalues --- 0.47869 0.47900 0.49144 0.50851 0.52250 Eigenvalues --- 0.52794 0.53945 0.54539 0.55817 0.59362 Eigenvalues --- 0.64350 0.67584 1.27265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.19354517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52546694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.527777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460372 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051921 11.675320 5.531690 11 6 0 1.478417 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423708 10.051641 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360312 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015545 33 1 0 0.832299 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985507 6.858434 10.482489 38 1 0 0.698652 5.841864 11.965734 39 1 0 3.168189 4.945515 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471414 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296338 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339816 9 N 9.345938 12.621068 13.042052 8.930292 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771540 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047632 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301109 6.508266 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684945 39 H 7.116039 9.694861 9.675324 5.733497 7.398531 40 H 4.910516 7.321675 7.927382 3.573671 5.574356 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123500 10.249069 6.472282 1.163106 8.961518 20 C 5.543230 7.773830 2.454793 5.390105 6.759361 21 C 6.428020 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036632 24 C 6.278100 8.416237 4.238682 3.510313 7.233349 25 C 5.461846 7.628928 2.857962 4.833288 6.554372 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721184 8.143066 37 H 6.789315 9.014138 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553324 8.563003 4.881170 3.491554 7.378250 40 H 5.082744 7.125014 2.510178 5.649857 6.142183 41 H 4.087117 4.311844 4.908375 10.601510 4.392284 42 H 7.013994 5.981906 8.265831 14.819539 6.933732 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320288 6.464047 6.130406 6.765716 22 C 9.145657 7.396420 7.525150 7.324775 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769351 6.535609 6.570654 6.833221 25 C 7.307387 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520458 6.464978 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485355 8.259162 8.860079 39 H 8.524722 7.239023 6.883374 7.046535 7.167074 40 H 6.771592 5.112231 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745357 7.059660 33 H 5.679145 7.568705 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997954 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815018 8.242690 7.965936 7.218449 6.735274 33 H 9.003819 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579663 7.317755 6.351719 42 H 11.861965 12.843976 12.667138 11.470246 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331004 6.429739 6.739303 6.040892 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082415 8.108520 9.392302 10.531092 10.517893 40 H 5.845046 6.076024 7.420158 8.429823 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080013 8.276631 9.182623 5.566848 6.814245 38 H 10.967349 8.990303 10.795838 6.949301 8.936974 39 H 9.379727 7.272099 9.393675 4.964589 8.061614 40 H 7.076913 6.391944 7.492118 2.708616 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957578 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256712 5.387814 42 H 11.086178 12.184611 13.839218 11.506474 9.451129 43 H 9.709744 11.110092 13.067577 11.484915 9.192090 44 H 5.972011 7.013472 8.967375 8.253101 6.073587 45 H 4.766368 5.423534 7.242264 6.626369 4.570988 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755642354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211758514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003266 -0.000002065 2 9 -0.000000478 -0.000001525 -0.000000898 3 9 0.000002404 0.000003108 0.000001484 4 8 0.000000743 0.000000835 0.000000480 5 7 -0.000002266 0.000000649 0.000001186 6 7 -0.000002433 0.000001522 0.000001522 7 7 -0.000002748 0.000002321 0.000002373 8 7 0.000000446 -0.000000974 -0.000000887 9 7 -0.000000050 0.000001679 0.000001142 10 6 -0.000002913 0.000002538 0.000002277 11 6 -0.000002482 0.000001257 0.000001494 12 6 -0.000001416 -0.000000287 0.000000119 13 6 0.000000055 -0.000000129 -0.000000109 14 6 0.000000869 -0.000001218 -0.000001121 15 6 0.000002459 -0.000001112 -0.000001375 16 6 0.000000456 -0.000001811 -0.000001230 17 6 -0.000000481 -0.000002876 -0.000001801 18 6 -0.000000063 -0.000001613 -0.000001027 19 6 -0.000000101 0.000001154 0.000000734 20 6 -0.000000071 -0.000000908 -0.000000632 21 6 -0.000000886 -0.000001439 -0.000000679 22 6 -0.000000928 -0.000000733 -0.000000271 23 6 0.000000038 0.000000381 0.000000323 24 6 0.000000767 0.000000939 0.000000477 25 6 0.000000742 0.000000310 -0.000000041 26 6 0.000000620 0.000000337 0.000000066 27 6 0.000001309 0.000001535 0.000000736 28 6 0.000001663 0.000001998 0.000000856 29 6 0.000001323 0.000001226 0.000000506 30 6 0.000000579 0.000000045 -0.000000086 31 6 0.000000298 -0.000000368 -0.000000370 32 1 -0.000003231 0.000003181 0.000002920 33 1 -0.000002390 0.000000946 0.000001141 34 1 0.000000594 0.000000520 0.000000140 35 1 0.000000436 -0.000002028 -0.000001446 36 1 -0.000000855 -0.000003537 -0.000002184 37 1 -0.000001504 -0.000002346 -0.000001165 38 1 -0.000001502 -0.000001141 -0.000000380 39 1 0.000001370 0.000001871 0.000000890 40 1 0.000001372 0.000000654 0.000000108 41 1 0.000001631 0.000002135 0.000001028 42 1 0.000001616 0.000001600 0.000000660 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001929 -0.000001049 -0.000000184 45 1 -0.000001823 -0.000000739 -0.000000054 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 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 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 92 DE= 1.59D-11 DEPred=-1.53D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00295 0.00335 0.00424 0.00848 Eigenvalues --- 0.00900 0.01066 0.01445 0.01563 0.01650 Eigenvalues --- 0.01809 0.01907 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02280 0.02297 0.02437 Eigenvalues --- 0.02490 0.02555 0.03144 0.03429 0.04524 Eigenvalues --- 0.04791 0.04840 0.05171 0.05529 0.05560 Eigenvalues --- 0.05646 0.06024 0.06276 0.06651 0.06891 Eigenvalues --- 0.07689 0.08408 0.08471 0.09466 0.12562 Eigenvalues --- 0.15096 0.15699 0.15798 0.15914 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16054 0.16156 0.16923 0.18418 Eigenvalues --- 0.19345 0.19471 0.20879 0.22054 0.22156 Eigenvalues --- 0.22661 0.22989 0.23453 0.23737 0.23951 Eigenvalues --- 0.24413 0.24682 0.24895 0.25010 0.25036 Eigenvalues --- 0.25103 0.25404 0.25847 0.25993 0.27420 Eigenvalues --- 0.28783 0.29555 0.30284 0.30412 0.30965 Eigenvalues --- 0.31740 0.33317 0.34433 0.34474 0.34548 Eigenvalues --- 0.34675 0.34758 0.34989 0.35064 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35509 Eigenvalues --- 0.35779 0.35941 0.36344 0.36526 0.37052 Eigenvalues --- 0.40472 0.41220 0.42033 0.42066 0.42314 Eigenvalues --- 0.43175 0.43784 0.45384 0.45868 0.46378 Eigenvalues --- 0.46569 0.46933 0.47052 0.47332 0.47473 Eigenvalues --- 0.47865 0.47915 0.49190 0.50860 0.52266 Eigenvalues --- 0.52803 0.53941 0.54554 0.55851 0.59350 Eigenvalues --- 0.64439 0.67621 1.27298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.29096443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60697594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.179258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825099 3 9 0 2.451656 9.492840 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723950 12.460342 4.473068 8 7 0 -0.528070 7.361691 6.474257 9 7 0 3.815130 4.275770 11.919166 10 6 0 3.051933 11.675300 5.531701 11 6 0 1.478444 12.094201 4.228377 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086175 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795371 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088990 6.423668 10.051637 22 6 0 0.858276 5.861448 10.892575 23 6 0 2.036643 5.325523 10.352126 24 6 0 2.254674 5.360366 8.967738 25 6 0 1.298035 5.921820 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449558 2.143190 32 1 0 4.018663 11.706852 6.015563 33 1 0 0.832336 12.479263 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985548 6.858356 10.482484 38 1 0 0.698616 5.841795 11.965728 39 1 0 3.168232 4.945606 8.554081 40 1 0 1.458421 5.944606 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971795 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409653 3.872009 5.494769 2.820816 0.000000 6 N 5.900391 5.172104 6.070847 3.049363 1.349025 7 N 7.599728 5.296348 5.338199 4.397067 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058105 10 C 7.183445 5.820910 5.936137 3.981182 2.079912 11 C 6.562106 3.992314 5.022228 3.733587 1.345459 12 C 4.052538 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864758 18 C 2.542175 6.307131 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664049 10.771555 6.005380 6.943341 22 C 6.076017 9.885462 11.550595 6.884273 7.844910 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290508 9.250253 9.836069 5.538514 7.058354 25 C 4.973173 7.935826 8.919417 4.408838 6.047588 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558679 4.701453 3.121802 33 H 6.741823 3.376798 4.812235 4.220634 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783318 37 H 4.427793 8.671804 11.301136 6.508294 7.186932 38 H 6.778389 10.746544 12.590853 7.903408 8.684980 39 H 7.116042 9.694838 9.675296 5.733469 7.398463 40 H 4.910522 7.321651 7.927350 3.573630 5.574281 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116303 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044202 46 H 4.223226 4.648316 5.540779 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369980 0.000000 9 N 9.054753 11.118556 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804857 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123477 10.249036 6.472283 1.163106 8.961485 20 C 5.543218 7.773816 2.454793 5.390106 6.759345 21 C 6.428042 8.687606 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206825 23 C 7.074974 9.270456 5.075589 2.592414 8.036602 24 C 6.278045 8.416171 4.238680 3.510314 7.233281 25 C 5.461790 7.628865 2.857958 4.833288 6.554306 26 C 3.973132 4.237705 4.397290 11.261237 4.555886 27 C 4.306040 4.256420 5.162084 11.415144 4.607975 28 C 5.374687 4.788538 6.517169 12.725478 5.426403 29 C 6.075621 5.274476 7.189312 13.820897 6.123916 30 C 5.844872 5.255026 6.664906 13.702742 6.084075 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492889 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215203 4.952774 1.886205 8.089022 4.320758 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789365 9.014194 4.065527 5.637403 8.000903 38 H 7.960794 10.200348 5.828473 3.488161 8.998033 39 H 6.553242 8.562903 4.881166 3.491555 7.378149 40 H 5.082655 7.124915 2.510171 5.649857 6.142083 41 H 4.087137 4.311838 4.908373 10.601511 4.392297 42 H 7.014015 5.981921 8.265829 14.819539 6.933756 43 H 6.649480 5.951452 7.426411 14.619587 6.870487 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740972 9.136070 3.755716 46 H 5.583566 6.837722 2.961515 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159314 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255312 8.881933 8.854905 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277811 6.320315 6.464063 6.130412 6.765716 22 C 9.145674 7.396440 7.525163 7.324781 7.873890 23 C 9.144774 7.595418 7.558364 7.516200 7.905343 24 C 8.270949 6.769326 6.535595 6.570653 6.833234 25 C 7.307336 5.578844 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135892 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520515 6.465026 6.754736 6.299440 7.054214 38 H 9.978342 8.251570 8.485375 8.259169 8.860078 39 H 8.524641 7.238981 6.883349 7.046530 7.167091 40 H 6.771509 5.112180 4.579713 4.582263 4.737725 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745315 7.059638 33 H 5.679148 7.568722 7.151868 11.172777 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085537 4.956773 9.801679 6.065379 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654575 27 C 8.633072 9.528065 9.278425 8.067604 6.997938 28 C 10.019394 10.912664 10.638100 9.406798 8.363912 29 C 10.783246 11.777615 11.630053 10.452827 9.326671 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815033 8.242696 7.965899 7.218371 6.735201 33 H 9.003847 9.957541 10.011635 9.117066 8.071518 34 H 5.037922 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317740 6.351701 42 H 11.861981 12.843990 12.667138 11.470232 10.367493 43 H 11.001615 12.151913 12.251217 11.212000 9.959647 44 H 7.011076 8.165898 8.486417 7.727015 6.498544 45 H 5.331032 6.429760 6.739301 6.040868 4.858970 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812547 7.961431 8.093355 7.110580 5.799037 48 H 7.820032 8.912546 8.891834 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219970 7.009767 7.080844 33 H 3.016659 3.475622 3.844164 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273450 9.077550 10.450603 11.100095 10.459767 38 H 9.979030 10.546946 11.932391 12.768465 12.311799 39 H 8.082390 8.108492 9.392274 10.531066 10.517868 40 H 5.845015 6.075990 7.420126 8.429794 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686629 4.789001 5.494758 5.261223 47 H 4.010463 4.750095 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905839 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826259 8.696693 8.495387 5.183620 5.218129 37 H 9.080042 8.276680 9.182681 5.566874 6.814255 38 H 10.967370 8.990332 10.795876 6.949319 8.936980 39 H 9.379702 7.271984 9.393601 4.964565 8.061607 40 H 7.076885 6.391835 7.492042 2.708575 5.603826 41 H 3.371056 5.069993 4.050931 3.173844 4.530286 42 H 3.392062 7.770695 4.605262 6.933632 6.069755 43 H 2.137511 7.887341 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093713 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256683 5.387777 42 H 11.086180 12.184639 13.839241 11.506448 9.451100 43 H 9.709748 11.110120 13.067598 11.484891 9.192064 44 H 5.972029 7.013522 8.967409 8.253063 6.073544 45 H 4.766382 5.423586 7.242298 6.626328 4.570936 46 H 5.816779 6.864187 8.428457 6.312135 3.970641 47 H 5.434120 7.013608 8.902067 7.516047 5.117411 48 H 6.732827 8.113100 9.909845 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759947 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755519034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211635310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000228 -0.000003293 -0.000002175 2 9 -0.000000389 -0.000001550 -0.000000968 3 9 0.000002426 0.000003120 0.000001445 4 8 0.000000677 0.000000888 0.000000234 5 7 -0.000002047 0.000001047 0.000000829 6 7 -0.000002293 0.000001468 0.000001731 7 7 -0.000003199 0.000002548 0.000002315 8 7 0.000000337 -0.000001004 -0.000000680 9 7 -0.000000099 0.000001717 0.000001098 10 6 -0.000002818 0.000002166 0.000002367 11 6 -0.000002497 0.000001212 0.000001479 12 6 -0.000001633 -0.000000587 0.000000096 13 6 0.000000293 0.000000034 -0.000000134 14 6 0.000000824 -0.000001458 -0.000000998 15 6 0.000002555 -0.000000997 -0.000001262 16 6 0.000000407 -0.000001686 -0.000001293 17 6 -0.000000453 -0.000002825 -0.000001843 18 6 0.000000017 -0.000001650 -0.000001079 19 6 0.000000062 0.000001040 0.000000861 20 6 -0.000000044 -0.000000933 -0.000000546 21 6 -0.000000853 -0.000001376 -0.000000834 22 6 -0.000000743 -0.000000784 -0.000000321 23 6 -0.000000240 0.000000532 0.000000278 24 6 0.000000699 0.000000952 0.000000403 25 6 0.000000718 0.000000221 0.000000055 26 6 0.000000594 0.000000345 0.000000128 27 6 0.000001418 0.000001551 0.000000642 28 6 0.000001573 0.000001956 0.000001055 29 6 0.000001386 0.000001254 0.000000430 30 6 0.000000651 0.000000036 -0.000000150 31 6 0.000000122 -0.000000345 -0.000000187 32 1 -0.000003151 0.000003224 0.000002932 33 1 -0.000002308 0.000000862 0.000001245 34 1 0.000000539 0.000000459 0.000000296 35 1 0.000000391 -0.000002001 -0.000001462 36 1 -0.000000797 -0.000003584 -0.000002139 37 1 -0.000001538 -0.000002282 -0.000001157 38 1 -0.000001488 -0.000001121 -0.000000384 39 1 0.000001353 0.000001836 0.000000911 40 1 0.000001348 0.000000645 0.000000080 41 1 0.000001606 0.000002154 0.000001014 42 1 0.000001595 0.000001598 0.000000683 43 1 0.000000285 -0.000000563 -0.000000462 44 1 -0.000001928 -0.000001013 -0.000000280 45 1 -0.000001816 -0.000000687 0.000000029 46 1 0.000002902 -0.000000337 -0.000000967 47 1 0.000002935 -0.000001956 -0.000002038 48 1 0.000002849 -0.000000834 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000049 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 93 DE= -1.41D-11 DEPred=-1.18D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00450 0.00845 Eigenvalues --- 0.00894 0.01056 0.01439 0.01565 0.01649 Eigenvalues --- 0.01810 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02226 Eigenvalues --- 0.02242 0.02244 0.02280 0.02298 0.02436 Eigenvalues --- 0.02490 0.02558 0.03144 0.03431 0.04522 Eigenvalues --- 0.04811 0.04841 0.05173 0.05528 0.05556 Eigenvalues --- 0.05646 0.06023 0.06301 0.06643 0.06878 Eigenvalues --- 0.07612 0.08410 0.08468 0.09467 0.12547 Eigenvalues --- 0.15029 0.15693 0.15780 0.15908 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16054 0.16153 0.16889 0.18423 Eigenvalues --- 0.19326 0.19462 0.20927 0.22054 0.22154 Eigenvalues --- 0.22681 0.22989 0.23448 0.23745 0.23946 Eigenvalues --- 0.24402 0.24680 0.24895 0.25007 0.25037 Eigenvalues --- 0.25106 0.25393 0.25846 0.25983 0.27396 Eigenvalues --- 0.28787 0.29547 0.30282 0.30402 0.30961 Eigenvalues --- 0.31687 0.33316 0.34432 0.34473 0.34545 Eigenvalues --- 0.34680 0.34756 0.34983 0.35059 0.35316 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35511 Eigenvalues --- 0.35773 0.35939 0.36331 0.36533 0.37050 Eigenvalues --- 0.40483 0.41220 0.42018 0.42049 0.42311 Eigenvalues --- 0.43162 0.43772 0.45384 0.45848 0.46400 Eigenvalues --- 0.46588 0.46935 0.47053 0.47329 0.47460 Eigenvalues --- 0.47870 0.47900 0.49146 0.50856 0.52251 Eigenvalues --- 0.52803 0.53952 0.54560 0.55820 0.59363 Eigenvalues --- 0.64358 0.67584 1.27283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.05610851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52657416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.483569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700013 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451673 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460371 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275749 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478417 12.094220 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017747 4.747216 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423708 10.051641 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360312 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015545 33 1 0 0.832299 12.479283 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985507 6.858434 10.482489 38 1 0 0.698652 5.841864 11.965734 39 1 0 3.168189 4.945515 8.554071 40 1 0 1.458381 5.944527 7.063048 41 1 0 1.968578 8.716733 2.471414 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070821 3.049360 1.349025 7 N 7.599715 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339815 9 N 9.345938 12.621068 13.042052 8.930292 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151092 7.896968 9.060645 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771540 6.005364 6.943316 22 C 6.076017 9.885450 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058398 25 C 4.973170 7.935838 8.919434 4.408857 6.047632 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301109 6.508266 7.186879 38 H 6.778390 10.746526 12.590830 7.903387 8.684945 39 H 7.116039 9.694861 9.675324 5.733497 7.398530 40 H 4.910516 7.321675 7.927382 3.573671 5.574356 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249069 6.472282 1.163106 8.961518 20 C 5.543230 7.773830 2.454793 5.390105 6.759361 21 C 6.428021 8.687584 3.724284 4.831489 7.607534 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036632 24 C 6.278100 8.416237 4.238682 3.510313 7.233349 25 C 5.461845 7.628928 2.857962 4.833288 6.554371 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607959 28 C 5.374664 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952793 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721185 8.143066 37 H 6.789315 9.014138 4.065520 5.637404 8.000851 38 H 7.960762 10.200313 5.828468 3.488161 8.998000 39 H 6.553324 8.563002 4.881170 3.491554 7.378250 40 H 5.082743 7.125013 2.510178 5.649857 6.142183 41 H 4.087117 4.311844 4.908375 10.601510 4.392284 42 H 7.013994 5.981906 8.265831 14.819539 6.933732 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320289 6.464047 6.130406 6.765716 22 C 9.145657 7.396420 7.525150 7.324776 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905335 24 C 8.271002 6.769351 6.535609 6.570654 6.833221 25 C 7.307387 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520459 6.464979 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485355 8.259162 8.860079 39 H 8.524721 7.239023 6.883374 7.046535 7.167074 40 H 6.771592 5.112230 4.579747 4.582269 4.737704 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739379 7.894311 6.994678 8.745357 7.059660 33 H 5.679145 7.568705 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826081 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278425 8.067619 6.997954 28 C 10.019378 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826874 32 H 7.815018 8.242690 7.965936 7.218449 6.735274 33 H 9.003819 9.957522 10.011650 9.117113 8.071563 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351719 42 H 11.861965 12.843976 12.667138 11.470246 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011049 8.165877 8.486417 7.727036 6.498567 45 H 5.331004 6.429739 6.739303 6.040892 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009740 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450576 11.100067 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082415 8.108520 9.392301 10.531092 10.517893 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080014 8.276631 9.182623 5.566849 6.814245 38 H 10.967350 8.990303 10.795838 6.949301 8.936974 39 H 9.379726 7.272098 9.393675 4.964589 8.061614 40 H 7.076913 6.391943 7.492118 2.708616 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297027 6.143967 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256712 5.387814 42 H 11.086178 12.184611 13.839218 11.506474 9.451129 43 H 9.709744 11.110093 13.067578 11.484915 9.192089 44 H 5.972011 7.013472 8.967376 8.253100 6.073587 45 H 4.766368 5.423534 7.242264 6.626369 4.570987 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516020 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755643061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211759223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000021 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3085 751. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003266 -0.000002066 2 9 -0.000000477 -0.000001526 -0.000000898 3 9 0.000002404 0.000003108 0.000001484 4 8 0.000000743 0.000000835 0.000000480 5 7 -0.000002264 0.000000653 0.000001186 6 7 -0.000002432 0.000001519 0.000001521 7 7 -0.000002752 0.000002323 0.000002373 8 7 0.000000447 -0.000000974 -0.000000885 9 7 -0.000000050 0.000001679 0.000001143 10 6 -0.000002913 0.000002538 0.000002279 11 6 -0.000002481 0.000001256 0.000001491 12 6 -0.000001418 -0.000000286 0.000000120 13 6 0.000000057 -0.000000129 -0.000000109 14 6 0.000000869 -0.000001218 -0.000001121 15 6 0.000002460 -0.000001112 -0.000001375 16 6 0.000000454 -0.000001811 -0.000001231 17 6 -0.000000481 -0.000002876 -0.000001801 18 6 -0.000000063 -0.000001614 -0.000001028 19 6 -0.000000101 0.000001154 0.000000733 20 6 -0.000000071 -0.000000908 -0.000000631 21 6 -0.000000886 -0.000001439 -0.000000679 22 6 -0.000000928 -0.000000733 -0.000000271 23 6 0.000000038 0.000000381 0.000000323 24 6 0.000000767 0.000000939 0.000000477 25 6 0.000000742 0.000000310 -0.000000040 26 6 0.000000620 0.000000338 0.000000066 27 6 0.000001309 0.000001535 0.000000735 28 6 0.000001664 0.000001997 0.000000856 29 6 0.000001323 0.000001226 0.000000506 30 6 0.000000579 0.000000045 -0.000000086 31 6 0.000000297 -0.000000368 -0.000000368 32 1 -0.000003231 0.000003181 0.000002920 33 1 -0.000002390 0.000000945 0.000001142 34 1 0.000000594 0.000000520 0.000000140 35 1 0.000000436 -0.000002027 -0.000001446 36 1 -0.000000855 -0.000003537 -0.000002183 37 1 -0.000001505 -0.000002346 -0.000001165 38 1 -0.000001502 -0.000001141 -0.000000380 39 1 0.000001370 0.000001871 0.000000891 40 1 0.000001371 0.000000654 0.000000108 41 1 0.000001631 0.000002135 0.000001028 42 1 0.000001616 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001929 -0.000001049 -0.000000184 45 1 -0.000001823 -0.000000739 -0.000000054 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 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 16 94 DE= -1.59D-11 DEPred=-1.48D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00295 0.00335 0.00424 0.00849 Eigenvalues --- 0.00900 0.01066 0.01446 0.01564 0.01650 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02280 0.02298 0.02437 Eigenvalues --- 0.02491 0.02556 0.03144 0.03431 0.04524 Eigenvalues --- 0.04791 0.04840 0.05171 0.05529 0.05561 Eigenvalues --- 0.05646 0.06025 0.06277 0.06651 0.06891 Eigenvalues --- 0.07689 0.08408 0.08471 0.09466 0.12563 Eigenvalues --- 0.15097 0.15699 0.15800 0.15914 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16055 0.16156 0.16925 0.18418 Eigenvalues --- 0.19346 0.19473 0.20881 0.22054 0.22156 Eigenvalues --- 0.22661 0.22989 0.23454 0.23741 0.23951 Eigenvalues --- 0.24415 0.24682 0.24895 0.25010 0.25036 Eigenvalues --- 0.25104 0.25404 0.25847 0.25993 0.27429 Eigenvalues --- 0.28799 0.29569 0.30288 0.30412 0.30966 Eigenvalues --- 0.31737 0.33317 0.34433 0.34474 0.34548 Eigenvalues --- 0.34675 0.34758 0.34990 0.35065 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35509 Eigenvalues --- 0.35778 0.35941 0.36357 0.36530 0.37053 Eigenvalues --- 0.40475 0.41221 0.42037 0.42066 0.42315 Eigenvalues --- 0.43175 0.43784 0.45384 0.45867 0.46378 Eigenvalues --- 0.46570 0.46933 0.47052 0.47333 0.47476 Eigenvalues --- 0.47866 0.47914 0.49192 0.50864 0.52267 Eigenvalues --- 0.52812 0.53947 0.54574 0.55853 0.59351 Eigenvalues --- 0.64445 0.67622 1.27315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.22910117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60686038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56542 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57798 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00002 -0.00002 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00002 -0.00002 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 0.00000 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.147041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825099 3 9 0 2.451656 9.492840 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723950 12.460342 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815130 4.275769 11.919166 10 6 0 3.051933 11.675300 5.531701 11 6 0 1.478444 12.094201 4.228377 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372949 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795370 17 6 0 -2.201401 7.295540 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088990 6.423668 10.051637 22 6 0 0.858276 5.861448 10.892575 23 6 0 2.036643 5.325523 10.352126 24 6 0 2.254674 5.360366 8.967738 25 6 0 1.298035 5.921820 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143190 32 1 0 4.018663 11.706852 6.015563 33 1 0 0.832335 12.479263 3.452381 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985547 6.858357 10.482484 38 1 0 0.698616 5.841796 11.965728 39 1 0 3.168232 4.945605 8.554081 40 1 0 1.458421 5.944606 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527749 10.969055 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971795 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409653 3.872009 5.494769 2.820816 0.000000 6 N 5.900391 5.172104 6.070846 3.049363 1.349025 7 N 7.599728 5.296348 5.338199 4.397067 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058106 10 C 7.183445 5.820909 5.936137 3.981183 2.079912 11 C 6.562106 3.992314 5.022228 3.733588 1.345459 12 C 4.052538 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307131 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060629 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664048 10.771555 6.005380 6.943341 22 C 6.076017 9.885462 11.550595 6.884273 7.844910 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290507 9.250254 9.836069 5.538514 7.058355 25 C 4.973173 7.935826 8.919418 4.408839 6.047588 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558679 4.701453 3.121802 33 H 6.741823 3.376798 4.812236 4.220635 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783318 37 H 4.427793 8.671804 11.301136 6.508293 7.186931 38 H 6.778389 10.746544 12.590853 7.903407 8.684979 39 H 7.116042 9.694839 9.675296 5.733469 7.398464 40 H 4.910521 7.321651 7.927350 3.573630 5.574282 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116303 2.312026 6.117381 3.363946 2.073313 45 H 3.467064 3.840515 6.736787 2.723479 2.044203 46 H 4.223226 4.648316 5.540779 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369980 0.000000 9 N 9.054753 11.118556 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804858 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123477 10.249037 6.472283 1.163106 8.961485 20 C 5.543218 7.773816 2.454793 5.390106 6.759345 21 C 6.428042 8.687606 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074974 9.270457 5.075589 2.592414 8.036603 24 C 6.278046 8.416172 4.238680 3.510314 7.233282 25 C 5.461791 7.628866 2.857958 4.833288 6.554307 26 C 3.973132 4.237705 4.397290 11.261237 4.555886 27 C 4.306040 4.256420 5.162084 11.415144 4.607974 28 C 5.374687 4.788538 6.517169 12.725478 5.426403 29 C 6.075621 5.274476 7.189312 13.820897 6.123915 30 C 5.844872 5.255026 6.664906 13.702742 6.084075 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492889 1.081520 33 H 3.231397 2.149503 6.096883 12.160625 3.145877 34 H 3.215203 4.952774 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878423 3.348575 7.721189 8.143070 37 H 6.789364 9.014194 4.065527 5.637403 8.000903 38 H 7.960794 10.200348 5.828473 3.488161 8.998032 39 H 6.553243 8.562904 4.881166 3.491555 7.378150 40 H 5.082656 7.124917 2.510172 5.649857 6.142084 41 H 4.087137 4.311838 4.908373 10.601511 4.392297 42 H 7.014015 5.981921 8.265830 14.819539 6.933756 43 H 6.649480 5.951452 7.426411 14.619587 6.870487 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837722 2.961514 9.584260 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157780 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255312 8.881934 8.854905 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277811 6.320314 6.464063 6.130412 6.765716 22 C 9.145673 7.396440 7.525163 7.324781 7.873890 23 C 9.144774 7.595418 7.558364 7.516200 7.905343 24 C 8.270950 6.769326 6.535595 6.570653 6.833234 25 C 7.307337 5.578844 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216913 4.365986 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520515 6.465026 6.754736 6.299440 7.054214 38 H 9.978342 8.251570 8.485375 8.259169 8.860078 39 H 8.524642 7.238981 6.883349 7.046530 7.167091 40 H 6.771509 5.112180 4.579714 4.582263 4.737724 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739371 7.894308 6.994665 8.745316 7.059638 33 H 5.679148 7.568721 7.151868 11.172777 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085536 4.956773 9.801679 6.065379 45 H 2.553874 3.867077 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855395 6.654576 27 C 8.633072 9.528065 9.278425 8.067604 6.997938 28 C 10.019394 10.912664 10.638100 9.406799 8.363912 29 C 10.783245 11.777615 11.630053 10.452827 9.326671 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911572 10.035402 10.113938 9.080401 7.826861 32 H 7.815033 8.242696 7.965899 7.218372 6.735202 33 H 9.003846 9.957541 10.011635 9.117066 8.071518 34 H 5.037922 5.927035 5.773604 4.665936 3.477656 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317740 6.351701 42 H 11.861980 12.843990 12.667138 11.470232 10.367493 43 H 11.001615 12.151912 12.251217 11.212000 9.959647 44 H 7.011076 8.165898 8.486417 7.727015 6.498545 45 H 5.331032 6.429760 6.739301 6.040868 4.858970 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812547 7.961431 8.093355 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525020 5.434325 6.219970 7.009767 7.080843 33 H 3.016659 3.475622 3.844164 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273450 9.077549 10.450603 11.100094 10.459767 38 H 9.979030 10.546946 11.932391 12.768465 12.311799 39 H 8.082390 8.108493 9.392275 10.531066 10.517868 40 H 5.845015 6.075991 7.420127 8.429794 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466232 5.684616 6.107065 5.411056 46 H 3.330417 3.686629 4.789001 5.494758 5.261223 47 H 4.010463 4.750095 5.682120 6.005818 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905840 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826259 8.696693 8.495387 5.183620 5.218129 37 H 9.080041 8.276679 9.182681 5.566873 6.814255 38 H 10.967370 8.990332 10.795876 6.949319 8.936980 39 H 9.379703 7.271985 9.393601 4.964565 8.061607 40 H 7.076886 6.391837 7.492043 2.708576 5.603826 41 H 3.371056 5.069992 4.050932 3.173844 4.530286 42 H 3.392062 7.770695 4.605262 6.933632 6.069755 43 H 2.137511 7.887340 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262053 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618450 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256683 5.387778 42 H 11.086180 12.184639 13.839240 11.506448 9.451100 43 H 9.709748 11.110120 13.067598 11.484892 9.192064 44 H 5.972029 7.013521 8.967409 8.253063 6.073545 45 H 4.766382 5.423585 7.242298 6.626329 4.570937 46 H 5.816779 6.864187 8.428457 6.312135 3.970641 47 H 5.434120 7.013608 8.902067 7.516047 5.117411 48 H 6.732827 8.113100 9.909845 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759947 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755529182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211645456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2087 299. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2311 2109. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003293 -0.000002174 2 9 -0.000000392 -0.000001549 -0.000000967 3 9 0.000002425 0.000003120 0.000001447 4 8 0.000000677 0.000000888 0.000000237 5 7 -0.000002048 0.000001037 0.000000830 6 7 -0.000002296 0.000001471 0.000001730 7 7 -0.000003193 0.000002543 0.000002313 8 7 0.000000339 -0.000001005 -0.000000682 9 7 -0.000000099 0.000001716 0.000001098 10 6 -0.000002819 0.000002171 0.000002366 11 6 -0.000002498 0.000001218 0.000001483 12 6 -0.000001630 -0.000000583 0.000000097 13 6 0.000000292 0.000000032 -0.000000133 14 6 0.000000824 -0.000001456 -0.000001000 15 6 0.000002555 -0.000000998 -0.000001263 16 6 0.000000406 -0.000001686 -0.000001292 17 6 -0.000000453 -0.000002826 -0.000001842 18 6 0.000000015 -0.000001649 -0.000001079 19 6 0.000000060 0.000001041 0.000000860 20 6 -0.000000044 -0.000000933 -0.000000546 21 6 -0.000000853 -0.000001376 -0.000000831 22 6 -0.000000746 -0.000000783 -0.000000320 23 6 -0.000000237 0.000000531 0.000000278 24 6 0.000000700 0.000000951 0.000000404 25 6 0.000000718 0.000000222 0.000000054 26 6 0.000000595 0.000000345 0.000000128 27 6 0.000001417 0.000001551 0.000000643 28 6 0.000001576 0.000001956 0.000001051 29 6 0.000001385 0.000001254 0.000000432 30 6 0.000000650 0.000000037 -0.000000150 31 6 0.000000126 -0.000000345 -0.000000191 32 1 -0.000003152 0.000003223 0.000002932 33 1 -0.000002309 0.000000862 0.000001243 34 1 0.000000540 0.000000460 0.000000294 35 1 0.000000392 -0.000002002 -0.000001462 36 1 -0.000000798 -0.000003583 -0.000002140 37 1 -0.000001538 -0.000002283 -0.000001157 38 1 -0.000001488 -0.000001121 -0.000000384 39 1 0.000001353 0.000001837 0.000000911 40 1 0.000001349 0.000000645 0.000000080 41 1 0.000001607 0.000002153 0.000001015 42 1 0.000001595 0.000001598 0.000000683 43 1 0.000000285 -0.000000563 -0.000000462 44 1 -0.000001928 -0.000001013 -0.000000279 45 1 -0.000001816 -0.000000687 0.000000028 46 1 0.000002902 -0.000000337 -0.000000967 47 1 0.000002935 -0.000001956 -0.000002038 48 1 0.000002849 -0.000000834 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001480 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 0.000000048 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 95 DE= -2.00D-11 DEPred=-1.15D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00450 0.00845 Eigenvalues --- 0.00894 0.01056 0.01440 0.01565 0.01649 Eigenvalues --- 0.01810 0.01907 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02280 0.02299 0.02436 Eigenvalues --- 0.02491 0.02559 0.03144 0.03432 0.04522 Eigenvalues --- 0.04811 0.04841 0.05173 0.05528 0.05557 Eigenvalues --- 0.05646 0.06024 0.06301 0.06643 0.06879 Eigenvalues --- 0.07613 0.08410 0.08468 0.09467 0.12548 Eigenvalues --- 0.15031 0.15694 0.15782 0.15909 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16054 0.16153 0.16892 0.18423 Eigenvalues --- 0.19327 0.19463 0.20929 0.22054 0.22154 Eigenvalues --- 0.22681 0.22989 0.23448 0.23749 0.23946 Eigenvalues --- 0.24405 0.24680 0.24895 0.25007 0.25037 Eigenvalues --- 0.25106 0.25393 0.25846 0.25983 0.27405 Eigenvalues --- 0.28804 0.29560 0.30286 0.30402 0.30961 Eigenvalues --- 0.31687 0.33316 0.34433 0.34473 0.34545 Eigenvalues --- 0.34680 0.34756 0.34984 0.35061 0.35316 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35511 Eigenvalues --- 0.35773 0.35939 0.36343 0.36537 0.37052 Eigenvalues --- 0.40486 0.41222 0.42021 0.42051 0.42311 Eigenvalues --- 0.43163 0.43772 0.45384 0.45848 0.46400 Eigenvalues --- 0.46589 0.46935 0.47053 0.47331 0.47463 Eigenvalues --- 0.47871 0.47900 0.49149 0.50860 0.52251 Eigenvalues --- 0.52811 0.53957 0.54581 0.55823 0.59364 Eigenvalues --- 0.64365 0.67585 1.27300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.91320975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52772064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.436816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700014 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451672 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460371 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275749 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478417 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017748 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423708 10.051641 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015545 33 1 0 0.832299 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985507 6.858434 10.482489 38 1 0 0.698652 5.841863 11.965734 39 1 0 3.168189 4.945516 8.554071 40 1 0 1.458382 5.944527 7.063048 41 1 0 1.968578 8.716733 2.471414 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599715 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339815 9 N 9.345938 12.621068 13.042052 8.930291 10.058122 10 C 7.183439 5.820902 5.936113 3.981189 2.079912 11 C 6.562089 3.992306 5.022232 3.733604 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151091 7.896968 9.060645 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771540 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058397 25 C 4.973171 7.935838 8.919433 4.408857 6.047632 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301109 6.508266 7.186879 38 H 6.778390 10.746526 12.590830 7.903387 8.684945 39 H 7.116039 9.694860 9.675324 5.733497 7.398530 40 H 4.910516 7.321675 7.927382 3.573670 5.574355 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249069 6.472282 1.163106 8.961518 20 C 5.543230 7.773830 2.454793 5.390105 6.759361 21 C 6.428021 8.687584 3.724285 4.831489 7.607534 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036632 24 C 6.278100 8.416237 4.238682 3.510313 7.233349 25 C 5.461845 7.628927 2.857962 4.833288 6.554371 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607959 28 C 5.374665 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721185 8.143066 37 H 6.789315 9.014139 4.065520 5.637404 8.000852 38 H 7.960762 10.200314 5.828468 3.488161 8.998001 39 H 6.553323 8.563002 4.881170 3.491554 7.378249 40 H 5.082743 7.125013 2.510178 5.649857 6.142182 41 H 4.087117 4.311844 4.908375 10.601510 4.392284 42 H 7.013994 5.981906 8.265831 14.819539 6.933732 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837735 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255335 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277786 6.320289 6.464047 6.130406 6.765716 22 C 9.145657 7.396421 7.525150 7.324776 7.873888 23 C 9.144792 7.595420 7.558363 7.516197 7.905335 24 C 8.271001 6.769351 6.535609 6.570654 6.833221 25 C 7.307387 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567978 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517564 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953400 5.698798 37 H 8.520459 6.464979 6.754707 6.299430 7.054218 38 H 9.978306 8.251538 8.485355 8.259162 8.860079 39 H 8.524721 7.239022 6.883374 7.046535 7.167074 40 H 6.771591 5.112230 4.579747 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894311 6.994678 8.745357 7.059660 33 H 5.679145 7.568705 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826082 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278424 8.067619 6.997954 28 C 10.019379 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113938 9.080414 7.826874 32 H 7.815019 8.242690 7.965936 7.218448 6.735273 33 H 9.003819 9.957522 10.011650 9.117113 8.071562 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351719 42 H 11.861965 12.843976 12.667138 11.470246 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011049 8.165877 8.486417 7.727036 6.498567 45 H 5.331004 6.429739 6.739303 6.040892 4.858998 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812557 7.961437 8.093348 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009741 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450576 11.100067 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082415 8.108520 9.392301 10.531092 10.517892 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686638 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080014 8.276631 9.182623 5.566849 6.814245 38 H 10.967350 8.990303 10.795838 6.949301 8.936974 39 H 9.379726 7.272098 9.393674 4.964589 8.061614 40 H 7.076913 6.391943 7.492117 2.708616 5.603833 41 H 3.371056 5.069974 4.050956 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297027 6.143966 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256712 5.387814 42 H 11.086178 12.184611 13.839219 11.506474 9.451129 43 H 9.709744 11.110093 13.067578 11.484915 9.192089 44 H 5.972011 7.013473 8.967376 8.253100 6.073587 45 H 4.766368 5.423534 7.242265 6.626369 4.570987 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902079 7.516021 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755645252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211761414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000021 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000290 -0.000003266 -0.000002067 2 9 -0.000000476 -0.000001526 -0.000000897 3 9 0.000002403 0.000003108 0.000001485 4 8 0.000000742 0.000000834 0.000000480 5 7 -0.000002263 0.000000656 0.000001186 6 7 -0.000002431 0.000001516 0.000001521 7 7 -0.000002756 0.000002324 0.000002373 8 7 0.000000447 -0.000000975 -0.000000883 9 7 -0.000000049 0.000001679 0.000001143 10 6 -0.000002913 0.000002537 0.000002280 11 6 -0.000002480 0.000001256 0.000001488 12 6 -0.000001419 -0.000000286 0.000000121 13 6 0.000000059 -0.000000129 -0.000000110 14 6 0.000000869 -0.000001218 -0.000001121 15 6 0.000002460 -0.000001112 -0.000001376 16 6 0.000000452 -0.000001810 -0.000001232 17 6 -0.000000480 -0.000002876 -0.000001801 18 6 -0.000000063 -0.000001614 -0.000001028 19 6 -0.000000102 0.000001155 0.000000733 20 6 -0.000000071 -0.000000907 -0.000000631 21 6 -0.000000886 -0.000001439 -0.000000680 22 6 -0.000000927 -0.000000734 -0.000000271 23 6 0.000000037 0.000000382 0.000000323 24 6 0.000000766 0.000000939 0.000000477 25 6 0.000000742 0.000000309 -0.000000040 26 6 0.000000619 0.000000338 0.000000065 27 6 0.000001310 0.000001535 0.000000735 28 6 0.000001665 0.000001996 0.000000857 29 6 0.000001322 0.000001227 0.000000506 30 6 0.000000579 0.000000046 -0.000000086 31 6 0.000000296 -0.000000369 -0.000000367 32 1 -0.000003230 0.000003181 0.000002921 33 1 -0.000002389 0.000000944 0.000001143 34 1 0.000000594 0.000000520 0.000000140 35 1 0.000000436 -0.000002027 -0.000001446 36 1 -0.000000855 -0.000003537 -0.000002183 37 1 -0.000001505 -0.000002346 -0.000001165 38 1 -0.000001502 -0.000001141 -0.000000380 39 1 0.000001370 0.000001871 0.000000891 40 1 0.000001371 0.000000654 0.000000108 41 1 0.000001631 0.000002136 0.000001028 42 1 0.000001616 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001930 -0.000001049 -0.000000184 45 1 -0.000001823 -0.000000738 -0.000000054 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000031 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 96 DE= 5.00D-11 DEPred=-1.44D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00296 0.00335 0.00424 0.00849 Eigenvalues --- 0.00900 0.01066 0.01446 0.01564 0.01650 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02280 0.02299 0.02437 Eigenvalues --- 0.02491 0.02557 0.03144 0.03432 0.04524 Eigenvalues --- 0.04791 0.04840 0.05171 0.05530 0.05562 Eigenvalues --- 0.05646 0.06026 0.06277 0.06651 0.06891 Eigenvalues --- 0.07688 0.08408 0.08471 0.09466 0.12564 Eigenvalues --- 0.15097 0.15700 0.15801 0.15915 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16056 0.16156 0.16927 0.18419 Eigenvalues --- 0.19346 0.19474 0.20884 0.22054 0.22156 Eigenvalues --- 0.22662 0.22990 0.23454 0.23745 0.23951 Eigenvalues --- 0.24417 0.24682 0.24896 0.25010 0.25037 Eigenvalues --- 0.25104 0.25404 0.25847 0.25993 0.27438 Eigenvalues --- 0.28814 0.29583 0.30293 0.30412 0.30966 Eigenvalues --- 0.31735 0.33317 0.34434 0.34474 0.34548 Eigenvalues --- 0.34675 0.34758 0.34990 0.35066 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35510 Eigenvalues --- 0.35778 0.35941 0.36369 0.36534 0.37055 Eigenvalues --- 0.40478 0.41223 0.42041 0.42067 0.42315 Eigenvalues --- 0.43175 0.43784 0.45385 0.45867 0.46379 Eigenvalues --- 0.46572 0.46933 0.47052 0.47335 0.47479 Eigenvalues --- 0.47867 0.47914 0.49194 0.50868 0.52268 Eigenvalues --- 0.52821 0.53954 0.54595 0.55856 0.59352 Eigenvalues --- 0.64451 0.67622 1.27332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.16502864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60670632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000027 0.000004 NO Predicted change in Energy=-1.113110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825099 3 9 0 2.451656 9.492840 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723949 12.460343 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815130 4.275769 11.919166 10 6 0 3.051933 11.675300 5.531701 11 6 0 1.478444 12.094201 4.228378 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088990 6.423669 10.051638 22 6 0 0.858277 5.861449 10.892575 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254673 5.360365 8.967738 25 6 0 1.298035 5.921819 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340225 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143190 32 1 0 4.018663 11.706853 6.015563 33 1 0 0.832335 12.479263 3.452382 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102427 8.975448 37 1 0 -0.985547 6.858357 10.482484 38 1 0 0.698616 5.841796 11.965729 39 1 0 3.168231 4.945604 8.554080 40 1 0 1.458420 5.944605 7.063058 41 1 0 1.968567 8.716722 2.471406 42 1 0 0.527750 10.969056 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971796 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267377 6.486091 3.597063 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409653 3.872009 5.494769 2.820816 0.000000 6 N 5.900391 5.172104 6.070846 3.049363 1.349025 7 N 7.599728 5.296348 5.338199 4.397067 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339808 9 N 9.345940 12.621066 13.042053 8.930291 10.058106 10 C 7.183445 5.820909 5.936136 3.981183 2.079912 11 C 6.562106 3.992314 5.022228 3.733588 1.345459 12 C 4.052538 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060630 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664048 10.771555 6.005380 6.943341 22 C 6.076017 9.885462 11.550595 6.884273 7.844910 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290507 9.250254 9.836069 5.538514 7.058355 25 C 4.973173 7.935826 8.919418 4.408839 6.047589 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558679 4.701453 3.121802 33 H 6.741822 3.376798 4.812236 4.220635 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242247 3.360397 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783318 37 H 4.427793 8.671804 11.301135 6.508293 7.186931 38 H 6.778389 10.746544 12.590852 7.903407 8.684979 39 H 7.116042 9.694839 9.675296 5.733470 7.398465 40 H 4.910521 7.321652 7.927350 3.573631 5.574283 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116303 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044203 46 H 4.223227 4.648316 5.540779 2.597673 5.136545 47 H 3.519781 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406954 6.369980 0.000000 9 N 9.054753 11.118556 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804858 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123477 10.249037 6.472283 1.163106 8.961485 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428041 8.687606 3.724289 4.831489 7.607553 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074974 9.270457 5.075589 2.592414 8.036603 24 C 6.278046 8.416172 4.238680 3.510314 7.233283 25 C 5.461791 7.628867 2.857958 4.833288 6.554308 26 C 3.973132 4.237705 4.397290 11.261237 4.555886 27 C 4.306039 4.256420 5.162084 11.415144 4.607974 28 C 5.374686 4.788538 6.517169 12.725478 5.426403 29 C 6.075620 5.274476 7.189312 13.820897 6.123915 30 C 5.844872 5.255026 6.664906 13.702742 6.084075 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492890 1.081520 33 H 3.231397 2.149503 6.096883 12.160626 3.145877 34 H 3.215203 4.952775 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878422 3.348575 7.721189 8.143070 37 H 6.789364 9.014193 4.065527 5.637403 8.000902 38 H 7.960794 10.200348 5.828473 3.488161 8.998032 39 H 6.553244 8.562905 4.881166 3.491555 7.378151 40 H 5.082657 7.124918 2.510172 5.649857 6.142085 41 H 4.087137 4.311838 4.908373 10.601511 4.392296 42 H 7.014015 5.981921 8.265830 14.819539 6.933756 43 H 6.649480 5.951452 7.426411 14.619587 6.870487 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837722 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157780 4.731243 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255313 8.881934 8.854906 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277811 6.320314 6.464063 6.130412 6.765716 22 C 9.145673 7.396440 7.525163 7.324781 7.873890 23 C 9.144774 7.595418 7.558364 7.516200 7.905343 24 C 8.270950 6.769327 6.535595 6.570653 6.833234 25 C 7.307337 5.578844 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216913 4.365986 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332329 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698792 37 H 8.520514 6.465025 6.754735 6.299440 7.054214 38 H 9.978342 8.251570 8.485374 8.259169 8.860078 39 H 8.524643 7.238982 6.883349 7.046530 7.167091 40 H 6.771510 5.112181 4.579714 4.582263 4.737724 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739371 7.894308 6.994666 8.745316 7.059638 33 H 5.679148 7.568721 7.151868 11.172777 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085536 4.956773 9.801679 6.065379 45 H 2.553874 3.867076 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003472 8.954985 7.855395 6.654576 27 C 8.633072 9.528064 9.278425 8.067604 6.997938 28 C 10.019394 10.912664 10.638100 9.406799 8.363912 29 C 10.783245 11.777615 11.630053 10.452827 9.326671 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911572 10.035402 10.113938 9.080401 7.826861 32 H 7.815033 8.242696 7.965900 7.218373 6.735203 33 H 9.003846 9.957541 10.011635 9.117067 8.071519 34 H 5.037922 5.927034 5.773604 4.665936 3.477656 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317740 6.351702 42 H 11.861980 12.843989 12.667138 11.470232 10.367493 43 H 11.001615 12.151912 12.251217 11.212001 9.959647 44 H 7.011075 8.165898 8.486417 7.727015 6.498545 45 H 5.331032 6.429760 6.739301 6.040868 4.858970 46 H 6.418157 7.396990 7.259363 6.092521 4.865238 47 H 6.812547 7.961431 8.093355 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434325 6.219970 7.009766 7.080843 33 H 3.016659 3.475623 3.844164 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273450 9.077549 10.450603 11.100094 10.459767 38 H 9.979030 10.546946 11.932391 12.768464 12.311798 39 H 8.082390 8.108493 9.392275 10.531067 10.517869 40 H 5.845016 6.075991 7.420127 8.429794 8.270158 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466232 5.684616 6.107065 5.411056 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905840 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826259 8.696693 8.495387 5.183620 5.218129 37 H 9.080041 8.276679 9.182680 5.566873 6.814255 38 H 10.967369 8.990332 10.795875 6.949318 8.936980 39 H 9.379703 7.271987 9.393602 4.964565 8.061607 40 H 7.076886 6.391838 7.492044 2.708576 5.603826 41 H 3.371056 5.069992 4.050932 3.173844 4.530286 42 H 3.392062 7.770694 4.605263 6.933632 6.069755 43 H 2.137511 7.887340 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262054 7.297024 6.143950 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256684 5.387778 42 H 11.086180 12.184639 13.839240 11.506449 9.451100 43 H 9.709748 11.110120 13.067598 11.484892 9.192065 44 H 5.972029 7.013521 8.967408 8.253064 6.073545 45 H 4.766382 5.423585 7.242298 6.626329 4.570937 46 H 5.816779 6.864187 8.428457 6.312135 3.970641 47 H 5.434120 7.013608 8.902067 7.516047 5.117410 48 H 6.732827 8.113100 9.909845 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755538491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211654763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1472. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000003294 -0.000002173 2 9 -0.000000394 -0.000001548 -0.000000966 3 9 0.000002423 0.000003121 0.000001448 4 8 0.000000677 0.000000888 0.000000239 5 7 -0.000002049 0.000001028 0.000000833 6 7 -0.000002300 0.000001473 0.000001727 7 7 -0.000003188 0.000002538 0.000002312 8 7 0.000000342 -0.000001006 -0.000000684 9 7 -0.000000098 0.000001716 0.000001099 10 6 -0.000002820 0.000002177 0.000002365 11 6 -0.000002498 0.000001222 0.000001486 12 6 -0.000001626 -0.000000579 0.000000097 13 6 0.000000290 0.000000029 -0.000000132 14 6 0.000000824 -0.000001453 -0.000001001 15 6 0.000002554 -0.000001000 -0.000001265 16 6 0.000000405 -0.000001686 -0.000001292 17 6 -0.000000453 -0.000002827 -0.000001840 18 6 0.000000014 -0.000001647 -0.000001079 19 6 0.000000058 0.000001043 0.000000859 20 6 -0.000000045 -0.000000933 -0.000000547 21 6 -0.000000853 -0.000001377 -0.000000829 22 6 -0.000000749 -0.000000782 -0.000000320 23 6 -0.000000234 0.000000529 0.000000279 24 6 0.000000701 0.000000951 0.000000404 25 6 0.000000718 0.000000222 0.000000053 26 6 0.000000595 0.000000345 0.000000128 27 6 0.000001415 0.000001551 0.000000644 28 6 0.000001578 0.000001956 0.000001047 29 6 0.000001384 0.000001254 0.000000434 30 6 0.000000649 0.000000037 -0.000000150 31 6 0.000000129 -0.000000346 -0.000000194 32 1 -0.000003153 0.000003223 0.000002932 33 1 -0.000002310 0.000000863 0.000001242 34 1 0.000000541 0.000000461 0.000000292 35 1 0.000000392 -0.000002003 -0.000001462 36 1 -0.000000798 -0.000003583 -0.000002140 37 1 -0.000001538 -0.000002283 -0.000001157 38 1 -0.000001488 -0.000001121 -0.000000383 39 1 0.000001353 0.000001837 0.000000910 40 1 0.000001349 0.000000645 0.000000081 41 1 0.000001607 0.000002153 0.000001015 42 1 0.000001595 0.000001598 0.000000683 43 1 0.000000286 -0.000000563 -0.000000461 44 1 -0.000001927 -0.000001014 -0.000000278 45 1 -0.000001816 -0.000000688 0.000000027 46 1 0.000002903 -0.000000337 -0.000000967 47 1 0.000002935 -0.000001955 -0.000002037 48 1 0.000002849 -0.000000834 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001480 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 0.000000047 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 97 DE= -1.64D-11 DEPred=-1.11D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00450 0.00846 Eigenvalues --- 0.00894 0.01057 0.01440 0.01566 0.01649 Eigenvalues --- 0.01810 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02280 0.02300 0.02436 Eigenvalues --- 0.02491 0.02560 0.03144 0.03433 0.04522 Eigenvalues --- 0.04811 0.04841 0.05173 0.05529 0.05558 Eigenvalues --- 0.05646 0.06025 0.06300 0.06643 0.06879 Eigenvalues --- 0.07614 0.08410 0.08468 0.09467 0.12549 Eigenvalues --- 0.15033 0.15694 0.15784 0.15909 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16055 0.16153 0.16894 0.18424 Eigenvalues --- 0.19327 0.19465 0.20930 0.22054 0.22155 Eigenvalues --- 0.22681 0.22989 0.23449 0.23752 0.23946 Eigenvalues --- 0.24407 0.24680 0.24895 0.25007 0.25038 Eigenvalues --- 0.25107 0.25394 0.25846 0.25983 0.27414 Eigenvalues --- 0.28819 0.29574 0.30291 0.30402 0.30962 Eigenvalues --- 0.31688 0.33316 0.34433 0.34473 0.34545 Eigenvalues --- 0.34680 0.34756 0.34984 0.35062 0.35316 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35512 Eigenvalues --- 0.35773 0.35939 0.36355 0.36542 0.37054 Eigenvalues --- 0.40489 0.41224 0.42023 0.42053 0.42311 Eigenvalues --- 0.43163 0.43773 0.45385 0.45848 0.46401 Eigenvalues --- 0.46591 0.46935 0.47053 0.47333 0.47465 Eigenvalues --- 0.47872 0.47900 0.49151 0.50864 0.52252 Eigenvalues --- 0.52820 0.53963 0.54602 0.55826 0.59365 Eigenvalues --- 0.64373 0.67586 1.27317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.76608032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52889794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56542 0.00000 0.00000 0.00001 0.00001 -1.56541 D15 2.57798 0.00000 0.00000 0.00001 0.00001 2.57800 D16 0.52830 0.00000 0.00000 0.00001 0.00001 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67417 0.00000 0.00000 0.00002 0.00002 -0.67415 D19 -2.72386 0.00000 0.00000 0.00002 0.00002 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00165 D23 -3.13537 -0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00000 -0.00000 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.388085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700014 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451672 9.492858 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460371 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275750 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478418 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517966 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017748 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423707 10.051641 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706877 6.015545 33 1 0 0.832299 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985507 6.858433 10.482489 38 1 0 0.698652 5.841863 11.965734 39 1 0 3.168189 4.945516 8.554071 40 1 0 1.458382 5.944528 7.063049 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599715 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339815 9 N 9.345938 12.621068 13.042052 8.930291 10.058122 10 C 7.183439 5.820903 5.936113 3.981189 2.079912 11 C 6.562090 3.992307 5.022232 3.733604 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151091 7.896968 9.060645 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771540 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058397 25 C 4.973171 7.935838 8.919433 4.408857 6.047631 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634040 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301109 6.508266 7.186879 38 H 6.778390 10.746526 12.590830 7.903388 8.684945 39 H 7.116039 9.694860 9.675324 5.733497 7.398530 40 H 4.910516 7.321675 7.927382 3.573670 5.574355 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249069 6.472282 1.163106 8.961518 20 C 5.543230 7.773829 2.454793 5.390105 6.759361 21 C 6.428021 8.687584 3.724285 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036631 24 C 6.278099 8.416236 4.238682 3.510313 7.233348 25 C 5.461845 7.628927 2.857961 4.833288 6.554371 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607959 28 C 5.374665 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096890 12.160647 3.145877 34 H 3.215208 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721185 8.143066 37 H 6.789315 9.014139 4.065520 5.637404 8.000852 38 H 7.960763 10.200314 5.828468 3.488161 8.998001 39 H 6.553323 8.563001 4.881170 3.491554 7.378249 40 H 5.082742 7.125012 2.510178 5.649857 6.142182 41 H 4.087117 4.311844 4.908375 10.601510 4.392284 42 H 7.013994 5.981906 8.265831 14.819539 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056100 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678920 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731230 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255334 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277786 6.320289 6.464047 6.130406 6.765716 22 C 9.145657 7.396421 7.525150 7.324776 7.873888 23 C 9.144792 7.595421 7.558363 7.516197 7.905335 24 C 8.271001 6.769351 6.535609 6.570654 6.833221 25 C 7.307386 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545133 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077257 5.684891 5.841258 4.953400 5.698798 37 H 8.520459 6.464979 6.754707 6.299430 7.054218 38 H 9.978307 8.251539 8.485355 8.259162 8.860079 39 H 8.524721 7.239022 6.883373 7.046535 7.167074 40 H 6.771591 5.112230 4.579746 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894311 6.994678 8.745357 7.059659 33 H 5.679145 7.568705 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546558 9.826082 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278424 8.067619 6.997954 28 C 10.019379 10.912651 10.638099 9.406813 8.363928 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113938 9.080413 7.826874 32 H 7.815019 8.242690 7.965936 7.218448 6.735273 33 H 9.003819 9.957522 10.011650 9.117112 8.071562 34 H 5.037907 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278519 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861965 12.843976 12.667138 11.470246 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011049 8.165877 8.486417 7.727036 6.498566 45 H 5.331004 6.429739 6.739303 6.040892 4.858997 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812557 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219943 7.009741 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273422 9.077522 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768443 12.311778 39 H 8.082415 8.108519 9.392301 10.531092 10.517892 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905857 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080014 8.276632 9.182624 5.566849 6.814245 38 H 10.967350 8.990304 10.795839 6.949301 8.936974 39 H 9.379726 7.272097 9.393674 4.964589 8.061614 40 H 7.076913 6.391942 7.492117 2.708615 5.603833 41 H 3.371056 5.069974 4.050955 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297027 6.143966 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000986 7.256712 5.387813 42 H 11.086178 12.184611 13.839219 11.506474 9.451128 43 H 9.709744 11.110093 13.067578 11.484915 9.192089 44 H 5.972011 7.013473 8.967376 8.253100 6.073586 45 H 4.766368 5.423535 7.242265 6.626368 4.570987 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013627 8.902079 7.516021 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755648298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211764460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000021 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2387 563. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000290 -0.000003266 -0.000002068 2 9 -0.000000476 -0.000001526 -0.000000897 3 9 0.000002403 0.000003109 0.000001485 4 8 0.000000741 0.000000834 0.000000480 5 7 -0.000002261 0.000000658 0.000001185 6 7 -0.000002430 0.000001513 0.000001521 7 7 -0.000002760 0.000002325 0.000002372 8 7 0.000000448 -0.000000975 -0.000000881 9 7 -0.000000049 0.000001679 0.000001143 10 6 -0.000002913 0.000002536 0.000002282 11 6 -0.000002480 0.000001256 0.000001486 12 6 -0.000001421 -0.000000286 0.000000122 13 6 0.000000061 -0.000000130 -0.000000110 14 6 0.000000868 -0.000001219 -0.000001121 15 6 0.000002461 -0.000001112 -0.000001376 16 6 0.000000450 -0.000001809 -0.000001232 17 6 -0.000000479 -0.000002876 -0.000001801 18 6 -0.000000062 -0.000001614 -0.000001029 19 6 -0.000000102 0.000001155 0.000000732 20 6 -0.000000071 -0.000000907 -0.000000631 21 6 -0.000000886 -0.000001439 -0.000000680 22 6 -0.000000926 -0.000000734 -0.000000271 23 6 0.000000036 0.000000382 0.000000323 24 6 0.000000766 0.000000938 0.000000477 25 6 0.000000742 0.000000308 -0.000000039 26 6 0.000000619 0.000000339 0.000000065 27 6 0.000001310 0.000001536 0.000000734 28 6 0.000001666 0.000001995 0.000000857 29 6 0.000001322 0.000001227 0.000000506 30 6 0.000000579 0.000000046 -0.000000087 31 6 0.000000296 -0.000000369 -0.000000366 32 1 -0.000003230 0.000003181 0.000002921 33 1 -0.000002388 0.000000943 0.000001144 34 1 0.000000594 0.000000520 0.000000141 35 1 0.000000436 -0.000002027 -0.000001446 36 1 -0.000000855 -0.000003538 -0.000002183 37 1 -0.000001505 -0.000002345 -0.000001165 38 1 -0.000001502 -0.000001141 -0.000000380 39 1 0.000001370 0.000001871 0.000000891 40 1 0.000001371 0.000000654 0.000000108 41 1 0.000001631 0.000002136 0.000001028 42 1 0.000001616 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001930 -0.000001050 -0.000000185 45 1 -0.000001823 -0.000000738 -0.000000053 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 98 DE= -5.18D-11 DEPred=-1.39D-11 R= 3.73D+00 Trust test= 3.73D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00296 0.00335 0.00424 0.00849 Eigenvalues --- 0.00900 0.01066 0.01447 0.01565 0.01650 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02280 0.02300 0.02438 Eigenvalues --- 0.02491 0.02558 0.03144 0.03433 0.04524 Eigenvalues --- 0.04791 0.04840 0.05171 0.05530 0.05562 Eigenvalues --- 0.05646 0.06027 0.06277 0.06651 0.06891 Eigenvalues --- 0.07688 0.08408 0.08471 0.09466 0.12564 Eigenvalues --- 0.15098 0.15701 0.15803 0.15915 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16056 0.16156 0.16929 0.18419 Eigenvalues --- 0.19346 0.19476 0.20887 0.22054 0.22156 Eigenvalues --- 0.22662 0.22990 0.23454 0.23749 0.23951 Eigenvalues --- 0.24420 0.24682 0.24896 0.25010 0.25037 Eigenvalues --- 0.25105 0.25403 0.25847 0.25993 0.27446 Eigenvalues --- 0.28828 0.29597 0.30297 0.30412 0.30967 Eigenvalues --- 0.31733 0.33317 0.34434 0.34474 0.34548 Eigenvalues --- 0.34675 0.34758 0.34990 0.35067 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35511 Eigenvalues --- 0.35778 0.35941 0.36380 0.36538 0.37057 Eigenvalues --- 0.40480 0.41225 0.42045 0.42067 0.42315 Eigenvalues --- 0.43175 0.43783 0.45385 0.45866 0.46380 Eigenvalues --- 0.46573 0.46933 0.47052 0.47337 0.47481 Eigenvalues --- 0.47868 0.47914 0.49196 0.50872 0.52269 Eigenvalues --- 0.52830 0.53960 0.54616 0.55858 0.59353 Eigenvalues --- 0.64457 0.67622 1.27348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.09900938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60651569D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.077795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825098 3 9 0 2.451657 9.492840 0.044055 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086030 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947828 7 7 0 2.723949 12.460343 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815130 4.275769 11.919166 10 6 0 3.051933 11.675300 5.531701 11 6 0 1.478443 12.094202 4.228378 12 6 0 -0.145745 10.401606 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747233 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088989 6.423669 10.051638 22 6 0 0.858277 5.861449 10.892575 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254673 5.360364 8.967738 25 6 0 1.298035 5.921819 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331173 2.025181 28 6 0 1.340226 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143190 32 1 0 4.018663 11.706853 6.015563 33 1 0 0.832334 12.479263 3.452382 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950303 4.120633 36 1 0 -2.739356 7.102428 8.975448 37 1 0 -0.985546 6.858358 10.482484 38 1 0 0.698617 5.841797 11.965729 39 1 0 3.168231 4.945603 8.554080 40 1 0 1.458420 5.944604 7.063057 41 1 0 1.968567 8.716723 2.471406 42 1 0 0.527750 10.969056 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 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6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060630 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664048 10.771555 6.005380 6.943340 22 C 6.076017 9.885462 11.550594 6.884273 7.844910 23 C 6.760733 10.151468 11.126324 6.686704 7.898263 24 C 6.290507 9.250254 9.836070 5.538514 7.058356 25 C 4.973173 7.935826 8.919418 4.408839 6.047589 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031298 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640924 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558678 4.701453 3.121802 33 H 6.741822 3.376798 4.812236 4.220635 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783318 37 H 4.427793 8.671803 11.301135 6.508293 7.186930 38 H 6.778389 10.746544 12.590852 7.903407 8.684979 39 H 7.116042 9.694839 9.675297 5.733470 7.398465 40 H 4.910521 7.321652 7.927351 3.573631 5.574283 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379234 44 H 4.116302 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044203 46 H 4.223227 4.648316 5.540779 2.597673 5.136545 47 H 3.519782 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369980 0.000000 9 N 9.054754 11.118557 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804858 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970720 7.986579 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123478 10.249038 6.472283 1.163106 8.961486 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428041 8.687606 3.724289 4.831489 7.607552 22 C 7.140843 9.393413 4.867670 3.508739 8.206824 23 C 7.074974 9.270457 5.075589 2.592414 8.036604 24 C 6.278047 8.416173 4.238680 3.510314 7.233283 25 C 5.461792 7.628867 2.857958 4.833288 6.554309 26 C 3.973132 4.237705 4.397290 11.261238 4.555886 27 C 4.306039 4.256419 5.162084 11.415144 4.607974 28 C 5.374686 4.788537 6.517169 12.725478 5.426402 29 C 6.075620 5.274475 7.189312 13.820897 6.123915 30 C 5.844872 5.255026 6.664906 13.702742 6.084075 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305840 9.492891 1.081520 33 H 3.231397 2.149503 6.096883 12.160626 3.145877 34 H 3.215203 4.952775 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878422 3.348575 7.721188 8.143070 37 H 6.789363 9.014193 4.065527 5.637403 8.000902 38 H 7.960793 10.200347 5.828473 3.488161 8.998032 39 H 6.553245 8.562906 4.881166 3.491555 7.378152 40 H 5.082658 7.124919 2.510172 5.649857 6.142086 41 H 4.087137 4.311838 4.908373 10.601511 4.392296 42 H 7.014014 5.981921 8.265830 14.819539 6.933756 43 H 6.649480 5.951451 7.426411 14.619587 6.870487 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837723 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255313 8.881934 8.854906 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277810 6.320314 6.464063 6.130412 6.765716 22 C 9.145673 7.396440 7.525163 7.324780 7.873890 23 C 9.144775 7.595418 7.558364 7.516200 7.905343 24 C 8.270951 6.769327 6.535595 6.570653 6.833234 25 C 7.307338 5.578845 5.286446 5.210644 5.525606 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216913 4.365986 3.844300 4.425987 4.669970 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517554 4.804597 5.818219 34 H 4.332330 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684904 5.841263 4.953399 5.698792 37 H 8.520514 6.465025 6.754735 6.299440 7.054214 38 H 9.978341 8.251569 8.485374 8.259169 8.860078 39 H 8.524644 7.238982 6.883349 7.046530 7.167090 40 H 6.771511 5.112181 4.579715 4.582263 4.737724 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769952 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739371 7.894308 6.994666 8.745317 7.059639 33 H 5.679148 7.568721 7.151868 11.172777 7.997376 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085536 4.956773 9.801679 6.065379 45 H 2.553874 3.867076 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003472 8.954985 7.855396 6.654576 27 C 8.633072 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912664 10.638100 9.406799 8.363913 29 C 10.783245 11.777615 11.630053 10.452827 9.326672 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911572 10.035401 10.113938 9.080401 7.826861 32 H 7.815033 8.242696 7.965900 7.218373 6.735203 33 H 9.003846 9.957540 10.011635 9.117068 8.071519 34 H 5.037922 5.927034 5.773604 4.665937 3.477656 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579663 7.317740 6.351702 42 H 11.861980 12.843989 12.667138 11.470233 10.367493 43 H 11.001615 12.151912 12.251217 11.212001 9.959647 44 H 7.011075 8.165898 8.486417 7.727016 6.498545 45 H 5.331031 6.429760 6.739301 6.040868 4.858971 46 H 6.418157 7.396990 7.259363 6.092520 4.865238 47 H 6.812547 7.961431 8.093355 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434324 6.219969 7.009766 7.080843 33 H 3.016659 3.475623 3.844164 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273449 9.077549 10.450603 11.100094 10.459766 38 H 9.979029 10.546946 11.932390 12.768464 12.311798 39 H 8.082390 8.108493 9.392275 10.531067 10.517869 40 H 5.845016 6.075991 7.420127 8.429795 8.270158 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466232 5.684616 6.107065 5.411056 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905840 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826259 8.696693 8.495387 5.183620 5.218129 37 H 9.080041 8.276678 9.182680 5.566873 6.814255 38 H 10.967369 8.990332 10.795875 6.949318 8.936980 39 H 9.379703 7.271988 9.393603 4.964565 8.061607 40 H 7.076886 6.391839 7.492045 2.708576 5.603826 41 H 3.371056 5.069992 4.050932 3.173844 4.530286 42 H 3.392062 7.770694 4.605263 6.933632 6.069755 43 H 2.137511 7.887340 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262054 7.297024 6.143951 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767560 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738288 10.001007 7.256684 5.387778 42 H 11.086180 12.184638 13.839240 11.506449 9.451101 43 H 9.709748 11.110120 13.067597 11.484892 9.192065 44 H 5.972029 7.013520 8.967408 8.253064 6.073545 45 H 4.766382 5.423584 7.242297 6.626329 4.570938 46 H 5.816779 6.864188 8.428457 6.312134 3.970640 47 H 5.434120 7.013608 8.902067 7.516046 5.117410 48 H 6.732827 8.113100 9.909844 8.021485 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755546962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211663232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1390 606. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003294 -0.000002172 2 9 -0.000000397 -0.000001547 -0.000000964 3 9 0.000002421 0.000003121 0.000001449 4 8 0.000000676 0.000000888 0.000000242 5 7 -0.000002051 0.000001020 0.000000836 6 7 -0.000002303 0.000001474 0.000001725 7 7 -0.000003182 0.000002534 0.000002311 8 7 0.000000344 -0.000001007 -0.000000686 9 7 -0.000000097 0.000001715 0.000001100 10 6 -0.000002821 0.000002183 0.000002365 11 6 -0.000002498 0.000001227 0.000001489 12 6 -0.000001623 -0.000000574 0.000000098 13 6 0.000000289 0.000000026 -0.000000131 14 6 0.000000824 -0.000001451 -0.000001003 15 6 0.000002553 -0.000001002 -0.000001267 16 6 0.000000404 -0.000001687 -0.000001291 17 6 -0.000000453 -0.000002828 -0.000001839 18 6 0.000000012 -0.000001646 -0.000001080 19 6 0.000000057 0.000001044 0.000000857 20 6 -0.000000045 -0.000000933 -0.000000548 21 6 -0.000000853 -0.000001377 -0.000000827 22 6 -0.000000752 -0.000000781 -0.000000319 23 6 -0.000000230 0.000000527 0.000000279 24 6 0.000000702 0.000000951 0.000000404 25 6 0.000000719 0.000000223 0.000000051 26 6 0.000000596 0.000000345 0.000000127 27 6 0.000001413 0.000001551 0.000000645 28 6 0.000001581 0.000001957 0.000001043 29 6 0.000001382 0.000001253 0.000000435 30 6 0.000000649 0.000000037 -0.000000149 31 6 0.000000133 -0.000000347 -0.000000197 32 1 -0.000003154 0.000003222 0.000002932 33 1 -0.000002311 0.000000863 0.000001241 34 1 0.000000541 0.000000461 0.000000290 35 1 0.000000392 -0.000002003 -0.000001461 36 1 -0.000000799 -0.000003583 -0.000002141 37 1 -0.000001537 -0.000002284 -0.000001158 38 1 -0.000001488 -0.000001122 -0.000000383 39 1 0.000001354 0.000001837 0.000000910 40 1 0.000001349 0.000000646 0.000000081 41 1 0.000001608 0.000002153 0.000001015 42 1 0.000001596 0.000001598 0.000000683 43 1 0.000000286 -0.000000563 -0.000000461 44 1 -0.000001927 -0.000001014 -0.000000276 45 1 -0.000001817 -0.000000688 0.000000026 46 1 0.000002903 -0.000000337 -0.000000966 47 1 0.000002936 -0.000001954 -0.000002037 48 1 0.000002849 -0.000000834 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003583 RMS 0.000001480 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 0.000000046 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 99 DE= 6.41D-11 DEPred=-1.08D-11 R=-5.95D+00 Trust test=-5.95D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00450 0.00846 Eigenvalues --- 0.00894 0.01057 0.01441 0.01567 0.01649 Eigenvalues --- 0.01810 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02158 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02280 0.02300 0.02437 Eigenvalues --- 0.02491 0.02561 0.03144 0.03434 0.04522 Eigenvalues --- 0.04810 0.04841 0.05173 0.05529 0.05559 Eigenvalues --- 0.05646 0.06026 0.06300 0.06643 0.06879 Eigenvalues --- 0.07614 0.08410 0.08468 0.09467 0.12551 Eigenvalues --- 0.15036 0.15695 0.15786 0.15909 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16056 0.16153 0.16897 0.18424 Eigenvalues --- 0.19328 0.19466 0.20932 0.22054 0.22155 Eigenvalues --- 0.22681 0.22990 0.23449 0.23755 0.23946 Eigenvalues --- 0.24410 0.24680 0.24895 0.25007 0.25038 Eigenvalues --- 0.25107 0.25394 0.25846 0.25983 0.27423 Eigenvalues --- 0.28834 0.29588 0.30295 0.30403 0.30962 Eigenvalues --- 0.31688 0.33316 0.34433 0.34473 0.34545 Eigenvalues --- 0.34680 0.34756 0.34984 0.35063 0.35316 Eigenvalues --- 0.35361 0.35392 0.35417 0.35431 0.35512 Eigenvalues --- 0.35773 0.35939 0.36366 0.36546 0.37055 Eigenvalues --- 0.40491 0.41226 0.42025 0.42055 0.42311 Eigenvalues --- 0.43163 0.43773 0.45385 0.45848 0.46401 Eigenvalues --- 0.46592 0.46935 0.47053 0.47335 0.47468 Eigenvalues --- 0.47873 0.47900 0.49154 0.50869 0.52253 Eigenvalues --- 0.52828 0.53968 0.54623 0.55829 0.59365 Eigenvalues --- 0.64381 0.67586 1.27334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.61585158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53010119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 -0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.337835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700014 2 9 0 -2.025398 10.793233 2.825094 3 9 0 2.451672 9.492858 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723921 12.460371 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275750 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478418 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017748 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423707 10.051641 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921773 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811709 0.731407 29 6 0 0.380230 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706876 6.015545 33 1 0 0.832299 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985507 6.858433 10.482489 38 1 0 0.698652 5.841862 11.965734 39 1 0 3.168190 4.945517 8.554071 40 1 0 1.458382 5.944528 7.063049 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599715 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339815 9 N 9.345938 12.621068 13.042052 8.930291 10.058122 10 C 7.183439 5.820903 5.936113 3.981189 2.079912 11 C 6.562090 3.992307 5.022232 3.733603 1.345459 12 C 4.052524 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151091 7.896968 9.060645 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771541 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844893 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058397 25 C 4.973171 7.935838 8.919433 4.408857 6.047631 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812257 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301109 6.508266 7.186879 38 H 6.778390 10.746526 12.590831 7.903388 8.684945 39 H 7.116039 9.694860 9.675323 5.733497 7.398529 40 H 4.910516 7.321675 7.927382 3.573670 5.574354 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249069 6.472282 1.163106 8.961518 20 C 5.543230 7.773829 2.454793 5.390105 6.759361 21 C 6.428021 8.687585 3.724285 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036631 24 C 6.278099 8.416236 4.238682 3.510313 7.233348 25 C 5.461845 7.628927 2.857961 4.833288 6.554370 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607959 28 C 5.374665 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351298 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215208 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721185 8.143066 37 H 6.789316 9.014139 4.065520 5.637404 8.000852 38 H 7.960763 10.200314 5.828468 3.488161 8.998001 39 H 6.553322 8.563001 4.881170 3.491554 7.378248 40 H 5.082742 7.125012 2.510178 5.649857 6.142181 41 H 4.087117 4.311843 4.908375 10.601510 4.392284 42 H 7.013994 5.981906 8.265831 14.819539 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870470 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255334 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277786 6.320289 6.464047 6.130406 6.765716 22 C 9.145657 7.396421 7.525150 7.324776 7.873888 23 C 9.144792 7.595421 7.558363 7.516197 7.905335 24 C 8.271001 6.769351 6.535609 6.570654 6.833221 25 C 7.307386 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077257 5.684891 5.841258 4.953400 5.698798 37 H 8.520460 6.464980 6.754707 6.299430 7.054218 38 H 9.978307 8.251539 8.485355 8.259162 8.860079 39 H 8.524720 7.239022 6.883373 7.046535 7.167074 40 H 6.771590 5.112230 4.579746 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894311 6.994678 8.745356 7.059659 33 H 5.679145 7.568705 7.151864 11.172796 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637666 13.546558 9.826082 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278424 8.067619 6.997954 28 C 10.019379 10.912651 10.638099 9.406813 8.363927 29 C 10.783230 11.777602 11.630053 10.452841 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911557 10.035389 10.113938 9.080413 7.826874 32 H 7.815019 8.242690 7.965935 7.218448 6.735272 33 H 9.003819 9.957522 10.011650 9.117112 8.071562 34 H 5.037908 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278519 5.289147 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861966 12.843976 12.667138 11.470246 10.367507 43 H 11.001601 12.151900 12.251217 11.212013 9.959660 44 H 7.011049 8.165878 8.486417 7.727036 6.498566 45 H 5.331004 6.429739 6.739303 6.040892 4.858997 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812557 7.961437 8.093349 7.110562 5.799019 48 H 7.820031 8.912542 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219944 7.009741 7.080823 33 H 3.016672 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273423 9.077522 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768443 12.311778 39 H 8.082415 8.108519 9.392301 10.531092 10.517892 40 H 5.845046 6.076023 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905856 0.000000 35 H 2.820244 7.100361 4.729301 3.486571 0.000000 36 H 7.826255 8.696694 8.495366 5.183616 5.218130 37 H 9.080014 8.276632 9.182624 5.566849 6.814245 38 H 10.967350 8.990304 10.795839 6.949301 8.936974 39 H 9.379726 7.272097 9.393673 4.964589 8.061613 40 H 7.076912 6.391942 7.492117 2.708615 5.603833 41 H 3.371056 5.069974 4.050955 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297027 6.143966 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184612 13.839219 11.506474 9.451128 43 H 9.709744 11.110093 13.067578 11.484915 9.192089 44 H 5.972012 7.013473 8.967376 8.253100 6.073586 45 H 4.766368 5.423535 7.242265 6.626368 4.570987 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013627 8.902079 7.516021 5.117379 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755652177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211768339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3092. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1343 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3092. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000289 -0.000003266 -0.000002069 2 9 -0.000000475 -0.000001527 -0.000000897 3 9 0.000002402 0.000003109 0.000001485 4 8 0.000000740 0.000000834 0.000000479 5 7 -0.000002258 0.000000661 0.000001184 6 7 -0.000002429 0.000001511 0.000001521 7 7 -0.000002763 0.000002325 0.000002371 8 7 0.000000448 -0.000000975 -0.000000879 9 7 -0.000000048 0.000001678 0.000001144 10 6 -0.000002913 0.000002535 0.000002284 11 6 -0.000002479 0.000001257 0.000001484 12 6 -0.000001422 -0.000000286 0.000000122 13 6 0.000000063 -0.000000130 -0.000000110 14 6 0.000000868 -0.000001220 -0.000001120 15 6 0.000002461 -0.000001112 -0.000001376 16 6 0.000000449 -0.000001808 -0.000001233 17 6 -0.000000478 -0.000002876 -0.000001801 18 6 -0.000000062 -0.000001614 -0.000001030 19 6 -0.000000103 0.000001155 0.000000732 20 6 -0.000000071 -0.000000907 -0.000000630 21 6 -0.000000885 -0.000001438 -0.000000680 22 6 -0.000000924 -0.000000734 -0.000000271 23 6 0.000000035 0.000000383 0.000000323 24 6 0.000000766 0.000000938 0.000000477 25 6 0.000000743 0.000000308 -0.000000039 26 6 0.000000619 0.000000339 0.000000065 27 6 0.000001310 0.000001536 0.000000734 28 6 0.000001667 0.000001995 0.000000857 29 6 0.000001322 0.000001227 0.000000506 30 6 0.000000579 0.000000046 -0.000000087 31 6 0.000000295 -0.000000369 -0.000000365 32 1 -0.000003230 0.000003181 0.000002921 33 1 -0.000002388 0.000000942 0.000001144 34 1 0.000000594 0.000000520 0.000000141 35 1 0.000000436 -0.000002027 -0.000001447 36 1 -0.000000854 -0.000003538 -0.000002183 37 1 -0.000001505 -0.000002345 -0.000001165 38 1 -0.000001502 -0.000001141 -0.000000380 39 1 0.000001369 0.000001871 0.000000891 40 1 0.000001371 0.000000654 0.000000108 41 1 0.000001630 0.000002136 0.000001028 42 1 0.000001616 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000446 44 1 -0.000001930 -0.000001050 -0.000000185 45 1 -0.000001824 -0.000000738 -0.000000053 46 1 0.000002944 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 100 DE= -2.86D-11 DEPred=-1.34D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00297 0.00335 0.00424 0.00849 Eigenvalues --- 0.00900 0.01066 0.01447 0.01565 0.01650 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02177 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02280 0.02301 0.02438 Eigenvalues --- 0.02491 0.02558 0.03144 0.03434 0.04524 Eigenvalues --- 0.04791 0.04841 0.05171 0.05530 0.05563 Eigenvalues --- 0.05646 0.06028 0.06278 0.06651 0.06891 Eigenvalues --- 0.07687 0.08408 0.08471 0.09466 0.12565 Eigenvalues --- 0.15099 0.15701 0.15804 0.15915 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16028 0.16057 0.16156 0.16931 0.18420 Eigenvalues --- 0.19346 0.19478 0.20889 0.22054 0.22157 Eigenvalues --- 0.22663 0.22990 0.23454 0.23752 0.23951 Eigenvalues --- 0.24422 0.24682 0.24896 0.25010 0.25037 Eigenvalues --- 0.25105 0.25403 0.25847 0.25993 0.27454 Eigenvalues --- 0.28841 0.29611 0.30302 0.30412 0.30967 Eigenvalues --- 0.31732 0.33317 0.34434 0.34474 0.34548 Eigenvalues --- 0.34675 0.34758 0.34990 0.35068 0.35315 Eigenvalues --- 0.35361 0.35391 0.35417 0.35431 0.35511 Eigenvalues --- 0.35778 0.35941 0.36391 0.36543 0.37058 Eigenvalues --- 0.40483 0.41226 0.42049 0.42067 0.42315 Eigenvalues --- 0.43175 0.43783 0.45385 0.45866 0.46381 Eigenvalues --- 0.46574 0.46933 0.47052 0.47339 0.47484 Eigenvalues --- 0.47869 0.47914 0.49197 0.50876 0.52269 Eigenvalues --- 0.52838 0.53965 0.54637 0.55861 0.59354 Eigenvalues --- 0.64462 0.67622 1.27364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.03138911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60628978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56542 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57798 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00002 -0.00002 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00002 -0.00002 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.041416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793245 2.825098 3 9 0 2.451657 9.492840 0.044056 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086030 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947827 7 7 0 2.723948 12.460343 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815130 4.275769 11.919166 10 6 0 3.051933 11.675300 5.531700 11 6 0 1.478443 12.094202 4.228378 12 6 0 -0.145745 10.401606 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517969 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747232 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088989 6.423669 10.051638 22 6 0 0.858277 5.861449 10.892575 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254673 5.360364 8.967738 25 6 0 1.298034 5.921818 8.135593 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196451 9.331173 2.025182 28 6 0 1.340226 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143190 32 1 0 4.018663 11.706853 6.015562 33 1 0 0.832334 12.479264 3.452382 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950303 4.120633 36 1 0 -2.739356 7.102428 8.975448 37 1 0 -0.985546 6.858359 10.482484 38 1 0 0.698617 5.841798 11.965729 39 1 0 3.168230 4.945602 8.554080 40 1 0 1.458419 5.944603 7.063057 41 1 0 1.968568 8.716723 2.471406 42 1 0 0.527750 10.969056 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971796 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267376 6.486091 3.597063 48 1 0 -1.343699 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409653 3.872008 5.494769 2.820816 0.000000 6 N 5.900390 5.172104 6.070845 3.049363 1.349025 7 N 7.599727 5.296347 5.338199 4.397068 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339809 9 N 9.345939 12.621066 13.042053 8.930291 10.058106 10 C 7.183445 5.820909 5.936136 3.981183 2.079912 11 C 6.562105 3.992314 5.022228 3.733588 1.345459 12 C 4.052538 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744943 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060630 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664048 10.771555 6.005379 6.943340 22 C 6.076017 9.885461 11.550594 6.884273 7.844909 23 C 6.760733 10.151468 11.126324 6.686704 7.898264 24 C 6.290507 9.250254 9.836070 5.538514 7.058356 25 C 4.973173 7.935826 8.919418 4.408839 6.047590 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031298 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921915 2.347262 3.613300 4.794862 4.640923 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558678 4.701453 3.121802 33 H 6.741822 3.376798 4.812236 4.220635 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783318 37 H 4.427793 8.671803 11.301135 6.508292 7.186929 38 H 6.778389 10.746543 12.590852 7.903407 8.684978 39 H 7.116042 9.694839 9.675297 5.733470 7.398466 40 H 4.910521 7.321652 7.927351 3.573632 5.574284 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362235 2.559426 4.513481 5.764925 5.379234 44 H 4.116302 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044203 46 H 4.223227 4.648316 5.540779 2.597673 5.136545 47 H 3.519782 4.382472 6.628249 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369980 0.000000 9 N 9.054754 11.118557 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804859 0.000000 11 C 2.203912 1.321067 5.609522 11.213217 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970719 7.986578 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123478 10.249038 6.472283 1.163106 8.961486 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428041 8.687605 3.724289 4.831489 7.607552 22 C 7.140843 9.393412 4.867670 3.508739 8.206824 23 C 7.074975 9.270458 5.075589 2.592414 8.036604 24 C 6.278048 8.416174 4.238680 3.510314 7.233284 25 C 5.461793 7.628868 2.857958 4.833288 6.554309 26 C 3.973132 4.237705 4.397290 11.261238 4.555885 27 C 4.306039 4.256419 5.162084 11.415144 4.607974 28 C 5.374686 4.788537 6.517169 12.725478 5.426402 29 C 6.075620 5.274475 7.189312 13.820897 6.123914 30 C 5.844872 5.255026 6.664906 13.702742 6.084074 31 C 4.863509 4.757735 5.332415 12.488344 5.351309 32 H 2.100195 2.150191 6.305841 9.492891 1.081520 33 H 3.231397 2.149503 6.096883 12.160626 3.145877 34 H 3.215203 4.952775 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878422 3.348575 7.721188 8.143070 37 H 6.789363 9.014192 4.065527 5.637403 8.000901 38 H 7.960793 10.200347 5.828473 3.488161 8.998031 39 H 6.553246 8.562908 4.881166 3.491555 7.378153 40 H 5.082659 7.124920 2.510172 5.649857 6.142087 41 H 4.087136 4.311838 4.908373 10.601511 4.392296 42 H 7.014014 5.981921 8.265830 14.819539 6.933755 43 H 6.649479 5.951451 7.426411 14.619587 6.870487 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837723 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542287 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255313 8.881934 8.854906 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277810 6.320314 6.464062 6.130412 6.765716 22 C 9.145673 7.396439 7.525162 7.324780 7.873890 23 C 9.144775 7.595418 7.558364 7.516200 7.905342 24 C 8.270952 6.769327 6.535595 6.570653 6.833234 25 C 7.307339 5.578845 5.286446 5.210644 5.525605 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216912 4.365986 3.844300 4.425987 4.669970 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517554 4.804597 5.818219 34 H 4.332330 2.655348 1.921439 2.481889 3.060534 35 H 4.873928 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684904 5.841263 4.953399 5.698792 37 H 8.520513 6.465024 6.754735 6.299440 7.054214 38 H 9.978341 8.251569 8.485374 8.259169 8.860078 39 H 8.524645 7.238983 6.883350 7.046530 7.167090 40 H 6.771512 5.112182 4.579715 4.582263 4.737724 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113286 43 H 4.887074 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769952 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739371 7.894308 6.994666 8.745317 7.059639 33 H 5.679147 7.568721 7.151868 11.172778 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085536 4.956773 9.801679 6.065379 45 H 2.553874 3.867076 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727662 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954985 7.855396 6.654576 27 C 8.633072 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912664 10.638100 9.406799 8.363913 29 C 10.783245 11.777615 11.630053 10.452827 9.326672 30 C 10.267818 11.365254 11.381503 10.296971 9.078107 31 C 8.911572 10.035401 10.113938 9.080401 7.826861 32 H 7.815033 8.242696 7.965901 7.218374 6.735204 33 H 9.003845 9.957540 10.011636 9.117068 8.071520 34 H 5.037921 5.927034 5.773604 4.665937 3.477656 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961106 8.579663 7.317741 6.351702 42 H 11.861980 12.843989 12.667138 11.470233 10.367493 43 H 11.001615 12.151912 12.251217 11.212001 9.959647 44 H 7.011075 8.165897 8.486417 7.727016 6.498545 45 H 5.331031 6.429759 6.739301 6.040869 4.858971 46 H 6.418157 7.396990 7.259363 6.092520 4.865238 47 H 6.812548 7.961431 8.093354 7.110579 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434324 6.219969 7.009766 7.080843 33 H 3.016659 3.475623 3.844164 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273449 9.077548 10.450602 11.100093 10.459766 38 H 9.979029 10.546945 11.932390 12.768464 12.311798 39 H 8.082391 8.108494 9.392276 10.531067 10.517869 40 H 5.845016 6.075992 7.420128 8.429795 8.270158 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466232 5.684616 6.107065 5.411056 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388425 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948031 4.905840 0.000000 35 H 2.820245 7.100360 4.729306 3.486571 0.000000 36 H 7.826259 8.696693 8.495386 5.183620 5.218129 37 H 9.080041 8.276678 9.182679 5.566872 6.814255 38 H 10.967369 8.990331 10.795874 6.949318 8.936980 39 H 9.379704 7.271989 9.393604 4.964566 8.061607 40 H 7.076887 6.391840 7.492046 2.708577 5.603826 41 H 3.371056 5.069992 4.050933 3.173844 4.530286 42 H 3.392062 7.770693 4.605263 6.933632 6.069755 43 H 2.137511 7.887340 3.957584 6.553600 4.570695 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262054 7.297024 6.143951 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767559 5.618451 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738288 10.001006 7.256684 5.387779 42 H 11.086180 12.184638 13.839240 11.506449 9.451101 43 H 9.709748 11.110119 13.067597 11.484892 9.192065 44 H 5.972028 7.013520 8.967407 8.253065 6.073546 45 H 4.766382 5.423583 7.242297 6.626330 4.570939 46 H 5.816779 6.864188 8.428457 6.312134 3.970640 47 H 5.434121 7.013608 8.902067 7.516046 5.117410 48 H 6.732827 8.113100 9.909844 8.021484 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755554818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211671087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3469. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3469. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003294 -0.000002171 2 9 -0.000000399 -0.000001547 -0.000000963 3 9 0.000002420 0.000003121 0.000001450 4 8 0.000000676 0.000000888 0.000000246 5 7 -0.000002053 0.000001011 0.000000839 6 7 -0.000002306 0.000001475 0.000001722 7 7 -0.000003177 0.000002529 0.000002310 8 7 0.000000346 -0.000001007 -0.000000688 9 7 -0.000000097 0.000001714 0.000001101 10 6 -0.000002822 0.000002189 0.000002364 11 6 -0.000002497 0.000001231 0.000001491 12 6 -0.000001620 -0.000000569 0.000000099 13 6 0.000000287 0.000000023 -0.000000130 14 6 0.000000824 -0.000001448 -0.000001004 15 6 0.000002552 -0.000001004 -0.000001268 16 6 0.000000403 -0.000001687 -0.000001290 17 6 -0.000000453 -0.000002829 -0.000001837 18 6 0.000000011 -0.000001645 -0.000001080 19 6 0.000000055 0.000001046 0.000000856 20 6 -0.000000046 -0.000000933 -0.000000549 21 6 -0.000000853 -0.000001378 -0.000000825 22 6 -0.000000755 -0.000000780 -0.000000318 23 6 -0.000000227 0.000000525 0.000000280 24 6 0.000000703 0.000000951 0.000000404 25 6 0.000000719 0.000000224 0.000000050 26 6 0.000000596 0.000000346 0.000000127 27 6 0.000001411 0.000001551 0.000000647 28 6 0.000001584 0.000001957 0.000001039 29 6 0.000001380 0.000001253 0.000000437 30 6 0.000000648 0.000000037 -0.000000149 31 6 0.000000137 -0.000000347 -0.000000200 32 1 -0.000003155 0.000003221 0.000002931 33 1 -0.000002312 0.000000864 0.000001239 34 1 0.000000542 0.000000462 0.000000288 35 1 0.000000393 -0.000002004 -0.000001461 36 1 -0.000000800 -0.000003582 -0.000002142 37 1 -0.000001537 -0.000002284 -0.000001158 38 1 -0.000001488 -0.000001122 -0.000000383 39 1 0.000001354 0.000001838 0.000000910 40 1 0.000001349 0.000000646 0.000000081 41 1 0.000001608 0.000002152 0.000001016 42 1 0.000001596 0.000001598 0.000000682 43 1 0.000000286 -0.000000564 -0.000000461 44 1 -0.000001927 -0.000001015 -0.000000275 45 1 -0.000001817 -0.000000689 0.000000025 46 1 0.000002904 -0.000000337 -0.000000966 47 1 0.000002936 -0.000001954 -0.000002036 48 1 0.000002848 -0.000000833 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000045 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 101 DE= -2.73D-12 DEPred=-1.04D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00450 0.00846 Eigenvalues --- 0.00894 0.01057 0.01441 0.01565 0.01649 Eigenvalues --- 0.01810 0.01908 0.02046 0.02064 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02280 0.02301 0.02437 Eigenvalues --- 0.02491 0.02563 0.03144 0.03436 0.04523 Eigenvalues --- 0.04809 0.04844 0.05173 0.05530 0.05559 Eigenvalues --- 0.05647 0.06027 0.06300 0.06643 0.06883 Eigenvalues --- 0.07614 0.08410 0.08470 0.09467 0.12551 Eigenvalues --- 0.15052 0.15695 0.15788 0.15909 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16058 0.16153 0.16908 0.18424 Eigenvalues --- 0.19328 0.19473 0.20948 0.22054 0.22153 Eigenvalues --- 0.22679 0.22994 0.23449 0.23759 0.23951 Eigenvalues --- 0.24415 0.24684 0.24895 0.25007 0.25039 Eigenvalues --- 0.25108 0.25401 0.25846 0.25997 0.27431 Eigenvalues --- 0.28856 0.29603 0.30294 0.30403 0.30962 Eigenvalues --- 0.31694 0.33319 0.34433 0.34473 0.34545 Eigenvalues --- 0.34679 0.34754 0.34985 0.35064 0.35316 Eigenvalues --- 0.35361 0.35392 0.35416 0.35431 0.35513 Eigenvalues --- 0.35773 0.35939 0.36376 0.36548 0.37050 Eigenvalues --- 0.40494 0.41243 0.42035 0.42118 0.42313 Eigenvalues --- 0.43167 0.43838 0.45386 0.45859 0.46401 Eigenvalues --- 0.46622 0.46939 0.47056 0.47340 0.47471 Eigenvalues --- 0.47876 0.47901 0.49151 0.50908 0.52256 Eigenvalues --- 0.52834 0.54025 0.54641 0.55861 0.59365 Eigenvalues --- 0.64385 0.67596 1.27361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.46377017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53130937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.286822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700014 2 9 0 -2.025398 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723922 12.460371 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275750 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478418 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017748 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423707 10.051641 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921773 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811709 0.731407 29 6 0 0.380230 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706876 6.015545 33 1 0 0.832300 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985508 6.858432 10.482489 38 1 0 0.698651 5.841862 11.965734 39 1 0 3.168190 4.945517 8.554071 40 1 0 1.458382 5.944529 7.063049 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058744 4.865906 45 1 0 -0.284879 10.075110 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172101 6.070822 3.049360 1.349025 7 N 7.599715 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733886 4.339815 9 N 9.345938 12.621068 13.042052 8.930291 10.058122 10 C 7.183439 5.820903 5.936114 3.981188 2.079912 11 C 6.562090 3.992307 5.022232 3.733603 1.345459 12 C 4.052525 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151091 7.896968 9.060644 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664034 10.771541 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844893 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836084 5.538529 7.058397 25 C 4.973171 7.935838 8.919433 4.408856 6.047631 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212113 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671778 11.301109 6.508266 7.186880 38 H 6.778390 10.746526 12.590831 7.903388 8.684946 39 H 7.116039 9.694860 9.675323 5.733497 7.398529 40 H 4.910516 7.321675 7.927381 3.573670 5.574354 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988425 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118590 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249069 6.472282 1.163106 8.961517 20 C 5.543230 7.773829 2.454793 5.390105 6.759361 21 C 6.428021 8.687585 3.724285 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206814 23 C 7.074994 9.270484 5.075588 2.592414 8.036631 24 C 6.278099 8.416236 4.238682 3.510313 7.233348 25 C 5.461844 7.628926 2.857961 4.833288 6.554370 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607959 28 C 5.374665 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351299 32 H 2.100195 2.150191 6.305856 9.492932 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215208 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878411 3.348575 7.721185 8.143066 37 H 6.789316 9.014140 4.065520 5.637404 8.000853 38 H 7.960763 10.200314 5.828468 3.488161 8.998001 39 H 6.553322 8.563000 4.881170 3.491554 7.378247 40 H 5.082741 7.125011 2.510178 5.649857 6.142181 41 H 4.087118 4.311843 4.908375 10.601510 4.392284 42 H 7.013994 5.981907 8.265831 14.819539 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870471 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693077 18 C 6.607503 4.329347 4.228258 3.662574 4.347080 19 C 10.255334 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277786 6.320289 6.464047 6.130406 6.765716 22 C 9.145657 7.396421 7.525150 7.324776 7.873888 23 C 9.144792 7.595421 7.558363 7.516197 7.905335 24 C 8.271000 6.769351 6.535609 6.570654 6.833221 25 C 7.307386 5.578870 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804600 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077257 5.684892 5.841258 4.953400 5.698798 37 H 8.520460 6.464980 6.754708 6.299430 7.054218 38 H 9.978307 8.251539 8.485355 8.259162 8.860079 39 H 8.524720 7.239022 6.883373 7.046534 7.167074 40 H 6.771590 5.112229 4.579746 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894311 6.994678 8.745356 7.059659 33 H 5.679145 7.568705 7.151864 11.172795 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637666 13.546558 9.826082 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654591 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019379 10.912651 10.638099 9.406813 8.363927 29 C 10.783231 11.777602 11.630053 10.452840 9.326686 30 C 10.267803 11.365242 11.381503 10.296984 9.078121 31 C 8.911558 10.035389 10.113938 9.080413 7.826874 32 H 7.815019 8.242690 7.965935 7.218447 6.735272 33 H 9.003819 9.957522 10.011650 9.117112 8.071562 34 H 5.037908 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861966 12.843976 12.667138 11.470246 10.367507 43 H 11.001601 12.151900 12.251217 11.212013 9.959660 44 H 7.011049 8.165878 8.486417 7.727036 6.498566 45 H 5.331004 6.429739 6.739303 6.040892 4.858997 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912542 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219944 7.009741 7.080823 33 H 3.016671 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768444 12.311778 39 H 8.082414 8.108519 9.392301 10.531091 10.517892 40 H 5.845045 6.076023 7.420157 8.429822 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330423 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905856 0.000000 35 H 2.820244 7.100361 4.729302 3.486571 0.000000 36 H 7.826255 8.696694 8.495367 5.183616 5.218130 37 H 9.080014 8.276632 9.182624 5.566849 6.814245 38 H 10.967350 8.990304 10.795839 6.949301 8.936974 39 H 9.379726 7.272096 9.393673 4.964589 8.061613 40 H 7.076912 6.391941 7.492116 2.708615 5.603833 41 H 3.371056 5.069974 4.050955 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297026 6.143966 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184612 13.839219 11.506474 9.451128 43 H 9.709744 11.110093 13.067578 11.484914 9.192089 44 H 5.972012 7.013474 8.967376 8.253100 6.073586 45 H 4.766368 5.423535 7.242265 6.626368 4.570986 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434133 7.013627 8.902079 7.516021 5.117379 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755656601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211772764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2351 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2252 262. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000289 -0.000003265 -0.000002071 2 9 -0.000000475 -0.000001527 -0.000000897 3 9 0.000002402 0.000003109 0.000001485 4 8 0.000000740 0.000000835 0.000000479 5 7 -0.000002255 0.000000663 0.000001182 6 7 -0.000002429 0.000001509 0.000001522 7 7 -0.000002767 0.000002326 0.000002370 8 7 0.000000449 -0.000000975 -0.000000876 9 7 -0.000000047 0.000001678 0.000001145 10 6 -0.000002914 0.000002535 0.000002285 11 6 -0.000002479 0.000001258 0.000001483 12 6 -0.000001424 -0.000000287 0.000000123 13 6 0.000000064 -0.000000130 -0.000000110 14 6 0.000000867 -0.000001220 -0.000001120 15 6 0.000002462 -0.000001112 -0.000001376 16 6 0.000000446 -0.000001807 -0.000001234 17 6 -0.000000477 -0.000002876 -0.000001802 18 6 -0.000000062 -0.000001615 -0.000001031 19 6 -0.000000104 0.000001156 0.000000730 20 6 -0.000000070 -0.000000907 -0.000000630 21 6 -0.000000885 -0.000001438 -0.000000681 22 6 -0.000000923 -0.000000735 -0.000000270 23 6 0.000000034 0.000000383 0.000000323 24 6 0.000000766 0.000000938 0.000000477 25 6 0.000000742 0.000000307 -0.000000038 26 6 0.000000618 0.000000340 0.000000065 27 6 0.000001310 0.000001536 0.000000733 28 6 0.000001667 0.000001994 0.000000858 29 6 0.000001322 0.000001227 0.000000506 30 6 0.000000579 0.000000046 -0.000000088 31 6 0.000000295 -0.000000369 -0.000000364 32 1 -0.000003229 0.000003181 0.000002921 33 1 -0.000002387 0.000000941 0.000001146 34 1 0.000000593 0.000000519 0.000000142 35 1 0.000000436 -0.000002027 -0.000001447 36 1 -0.000000854 -0.000003538 -0.000002183 37 1 -0.000001505 -0.000002344 -0.000001165 38 1 -0.000001502 -0.000001140 -0.000000381 39 1 0.000001369 0.000001871 0.000000891 40 1 0.000001370 0.000000653 0.000000108 41 1 0.000001630 0.000002136 0.000001027 42 1 0.000001616 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000446 44 1 -0.000001929 -0.000001050 -0.000000185 45 1 -0.000001824 -0.000000738 -0.000000053 46 1 0.000002943 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 102 DE= -1.09D-11 DEPred=-1.29D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00261 0.00297 0.00335 0.00425 0.00851 Eigenvalues --- 0.00899 0.01066 0.01447 0.01567 0.01649 Eigenvalues --- 0.01810 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02159 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02242 0.02243 0.02281 0.02302 0.02438 Eigenvalues --- 0.02491 0.02561 0.03145 0.03436 0.04524 Eigenvalues --- 0.04791 0.04842 0.05171 0.05531 0.05563 Eigenvalues --- 0.05647 0.06028 0.06279 0.06653 0.06895 Eigenvalues --- 0.07687 0.08412 0.08473 0.09466 0.12567 Eigenvalues --- 0.15115 0.15702 0.15807 0.15915 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16059 0.16155 0.16945 0.18421 Eigenvalues --- 0.19349 0.19485 0.20923 0.22055 0.22157 Eigenvalues --- 0.22663 0.22996 0.23455 0.23756 0.23958 Eigenvalues --- 0.24426 0.24685 0.24894 0.25010 0.25039 Eigenvalues --- 0.25106 0.25406 0.25849 0.26002 0.27459 Eigenvalues --- 0.28856 0.29627 0.30298 0.30412 0.30966 Eigenvalues --- 0.31741 0.33321 0.34436 0.34476 0.34555 Eigenvalues --- 0.34682 0.34789 0.34995 0.35077 0.35315 Eigenvalues --- 0.35361 0.35392 0.35416 0.35431 0.35511 Eigenvalues --- 0.35777 0.35940 0.36412 0.36569 0.37062 Eigenvalues --- 0.40488 0.41243 0.42053 0.42127 0.42317 Eigenvalues --- 0.43177 0.43848 0.45386 0.45884 0.46382 Eigenvalues --- 0.46600 0.46934 0.47060 0.47344 0.47487 Eigenvalues --- 0.47872 0.47915 0.49187 0.50885 0.52275 Eigenvalues --- 0.52856 0.54024 0.54660 0.55887 0.59365 Eigenvalues --- 0.64450 0.67700 1.27379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.96409058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60984291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000025 0.000004 NO Predicted change in Energy=-1.005176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793244 2.825098 3 9 0 2.451657 9.492841 0.044056 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086030 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947827 7 7 0 2.723948 12.460344 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815129 4.275768 11.919166 10 6 0 3.051933 11.675301 5.531700 11 6 0 1.478443 12.094202 4.228378 12 6 0 -0.145745 10.401606 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517968 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017754 4.747232 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088989 6.423670 10.051638 22 6 0 0.858277 5.861450 10.892575 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254672 5.360363 8.967738 25 6 0 1.298034 5.921818 8.135593 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331173 2.025182 28 6 0 1.340226 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143189 32 1 0 4.018663 11.706854 6.015562 33 1 0 0.832333 12.479264 3.452382 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950303 4.120633 36 1 0 -2.739355 7.102428 8.975448 37 1 0 -0.985545 6.858360 10.482484 38 1 0 0.698618 5.841799 11.965729 39 1 0 3.168230 4.945601 8.554080 40 1 0 1.458419 5.944602 7.063057 41 1 0 1.968568 8.716723 2.471406 42 1 0 0.527750 10.969056 -0.887543 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971796 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491647 6.482801 3.646397 47 1 0 -2.267376 6.486091 3.597063 48 1 0 -1.343699 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409652 3.872008 5.494769 2.820816 0.000000 6 N 5.900390 5.172104 6.070845 3.049363 1.349025 7 N 7.599727 5.296347 5.338199 4.397068 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339809 9 N 9.345939 12.621066 13.042053 8.930291 10.058107 10 C 7.183445 5.820909 5.936135 3.981183 2.079912 11 C 6.562105 3.992314 5.022228 3.733588 1.345459 12 C 4.052538 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744943 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060630 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664048 10.771554 6.005379 6.943340 22 C 6.076017 9.885461 11.550594 6.884273 7.844909 23 C 6.760733 10.151468 11.126324 6.686704 7.898264 24 C 6.290507 9.250254 9.836070 5.538514 7.058357 25 C 4.973173 7.935826 8.919418 4.408839 6.047590 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031298 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921914 2.347262 3.613300 4.794862 4.640923 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558677 4.701453 3.121802 33 H 6.741821 3.376798 4.812237 4.220636 2.134196 34 H 4.089757 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452020 7.208236 10.603323 6.008390 6.783318 37 H 4.427793 8.671803 11.301134 6.508292 7.186929 38 H 6.778389 10.746543 12.590852 7.903407 8.684978 39 H 7.116042 9.694840 9.675297 5.733471 7.398467 40 H 4.910521 7.321652 7.927352 3.573632 5.574285 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018299 43 H 7.362235 2.559426 4.513481 5.764925 5.379234 44 H 4.116302 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044203 46 H 4.223227 4.648316 5.540780 2.597673 5.136545 47 H 3.519782 4.382472 6.628249 3.930018 5.937655 48 H 4.645528 3.479584 4.927677 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369980 0.000000 9 N 9.054754 11.118558 7.617961 0.000000 10 C 1.321463 1.358149 5.684371 9.804859 0.000000 11 C 2.203912 1.321067 5.609522 11.213217 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330167 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952209 17 C 5.970719 7.986578 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123478 10.249038 6.472283 1.163106 8.961487 20 C 5.543219 7.773816 2.454793 5.390106 6.759346 21 C 6.428041 8.687605 3.724289 4.831489 7.607552 22 C 7.140843 9.393412 4.867670 3.508739 8.206824 23 C 7.074975 9.270458 5.075589 2.592414 8.036604 24 C 6.278048 8.416175 4.238680 3.510314 7.233285 25 C 5.461793 7.628869 2.857958 4.833288 6.554310 26 C 3.973132 4.237705 4.397290 11.261238 4.555885 27 C 4.306039 4.256419 5.162084 11.415144 4.607974 28 C 5.374685 4.788537 6.517169 12.725478 5.426402 29 C 6.075619 5.274475 7.189312 13.820897 6.123914 30 C 5.844871 5.255025 6.664906 13.702742 6.084074 31 C 4.863509 4.757735 5.332415 12.488344 5.351309 32 H 2.100195 2.150191 6.305841 9.492892 1.081520 33 H 3.231397 2.149503 6.096883 12.160627 3.145877 34 H 3.215203 4.952775 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878422 3.348575 7.721188 8.143070 37 H 6.789362 9.014191 4.065527 5.637403 8.000900 38 H 7.960793 10.200346 5.828473 3.488161 8.998031 39 H 6.553247 8.562909 4.881166 3.491555 7.378155 40 H 5.082660 7.124921 2.510172 5.649857 6.142088 41 H 4.087136 4.311838 4.908374 10.601511 4.392296 42 H 7.014014 5.981920 8.265830 14.819539 6.933755 43 H 6.649479 5.951451 7.426411 14.619587 6.870486 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837723 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542286 7.678917 48 H 6.031916 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255314 8.881934 8.854906 8.891196 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277810 6.320313 6.464062 6.130412 6.765716 22 C 9.145673 7.396439 7.525162 7.324780 7.873890 23 C 9.144775 7.595418 7.558364 7.516199 7.905342 24 C 8.270952 6.769328 6.535596 6.570653 6.833233 25 C 7.307339 5.578845 5.286446 5.210644 5.525605 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545127 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216912 4.365986 3.844300 4.425987 4.669970 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517554 4.804597 5.818219 34 H 4.332330 2.655348 1.921439 2.481889 3.060534 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684904 5.841263 4.953399 5.698792 37 H 8.520512 6.465024 6.754734 6.299439 7.054214 38 H 9.978340 8.251569 8.485374 8.259169 8.860078 39 H 8.524646 7.238983 6.883350 7.046530 7.167090 40 H 6.771513 5.112183 4.579715 4.582263 4.737724 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092046 5.430716 6.189907 6.113286 43 H 4.887073 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975599 4.208214 2.769952 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209227 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739372 7.894308 6.994666 8.745318 7.059639 33 H 5.679147 7.568721 7.151868 11.172778 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085536 4.956772 9.801679 6.065379 45 H 2.553874 3.867076 3.481357 8.045466 4.411940 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727663 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954985 7.855396 6.654576 27 C 8.633072 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912664 10.638100 9.406799 8.363913 29 C 10.783245 11.777615 11.630053 10.452828 9.326672 30 C 10.267817 11.365254 11.381503 10.296972 9.078108 31 C 8.911572 10.035401 10.113938 9.080401 7.826861 32 H 7.815033 8.242696 7.965901 7.218375 6.735205 33 H 9.003845 9.957540 10.011636 9.117069 8.071520 34 H 5.037921 5.927034 5.773604 4.665937 3.477656 35 H 6.797531 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278522 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961105 8.579663 7.317741 6.351702 42 H 11.861980 12.843989 12.667138 11.470233 10.367494 43 H 11.001614 12.151912 12.251217 11.212001 9.959647 44 H 7.011075 8.165897 8.486417 7.727016 6.498546 45 H 5.331031 6.429759 6.739301 6.040869 4.858971 46 H 6.418157 7.396990 7.259363 6.092520 4.865238 47 H 6.812548 7.961431 8.093354 7.110579 5.799035 48 H 7.820032 8.912546 8.891834 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434324 6.219968 7.009765 7.080842 33 H 3.016659 3.475623 3.844165 3.842934 3.421603 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273449 9.077548 10.450602 11.100093 10.459766 38 H 9.979029 10.546945 11.932390 12.768464 12.311798 39 H 8.082391 8.108494 9.392276 10.531067 10.517869 40 H 5.845017 6.075992 7.420128 8.429795 8.270159 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466231 5.684616 6.107065 5.411056 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968768 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388425 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948032 4.905840 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826259 8.696693 8.495386 5.183620 5.218129 37 H 9.080040 8.276677 9.182678 5.566872 6.814254 38 H 10.967369 8.990331 10.795874 6.949318 8.936980 39 H 9.379704 7.271991 9.393605 4.964566 8.061607 40 H 7.076887 6.391842 7.492047 2.708577 5.603826 41 H 3.371056 5.069991 4.050933 3.173844 4.530286 42 H 3.392062 7.770693 4.605263 6.933632 6.069755 43 H 2.137511 7.887339 3.957583 6.553600 4.570695 44 H 2.790852 5.162017 2.696438 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262054 7.297024 6.143951 2.625834 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767559 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325205 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738288 10.001006 7.256685 5.387779 42 H 11.086180 12.184638 13.839239 11.506450 9.451101 43 H 9.709748 11.110119 13.067597 11.484893 9.192065 44 H 5.972028 7.013519 8.967407 8.253065 6.073546 45 H 4.766381 5.423583 7.242297 6.626330 4.570939 46 H 5.816779 6.864188 8.428457 6.312134 3.970640 47 H 5.434121 7.013609 8.902067 7.516046 5.117409 48 H 6.732827 8.113100 9.909844 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755571365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211687631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000020 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1628 130. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003293 -0.000002171 2 9 -0.000000401 -0.000001547 -0.000000962 3 9 0.000002419 0.000003121 0.000001451 4 8 0.000000678 0.000000889 0.000000249 5 7 -0.000002052 0.000001004 0.000000843 6 7 -0.000002310 0.000001475 0.000001719 7 7 -0.000003170 0.000002526 0.000002309 8 7 0.000000350 -0.000001008 -0.000000688 9 7 -0.000000095 0.000001713 0.000001102 10 6 -0.000002824 0.000002194 0.000002363 11 6 -0.000002497 0.000001234 0.000001492 12 6 -0.000001618 -0.000000564 0.000000100 13 6 0.000000285 0.000000021 -0.000000130 14 6 0.000000823 -0.000001446 -0.000001007 15 6 0.000002551 -0.000001006 -0.000001271 16 6 0.000000401 -0.000001687 -0.000001289 17 6 -0.000000453 -0.000002830 -0.000001836 18 6 0.000000009 -0.000001643 -0.000001080 19 6 0.000000052 0.000001048 0.000000852 20 6 -0.000000046 -0.000000933 -0.000000550 21 6 -0.000000854 -0.000001378 -0.000000822 22 6 -0.000000758 -0.000000780 -0.000000316 23 6 -0.000000223 0.000000523 0.000000280 24 6 0.000000705 0.000000950 0.000000405 25 6 0.000000718 0.000000225 0.000000049 26 6 0.000000596 0.000000346 0.000000126 27 6 0.000001409 0.000001551 0.000000648 28 6 0.000001587 0.000001957 0.000001035 29 6 0.000001378 0.000001253 0.000000439 30 6 0.000000646 0.000000038 -0.000000149 31 6 0.000000140 -0.000000348 -0.000000203 32 1 -0.000003156 0.000003220 0.000002931 33 1 -0.000002313 0.000000865 0.000001238 34 1 0.000000543 0.000000462 0.000000286 35 1 0.000000394 -0.000002005 -0.000001461 36 1 -0.000000800 -0.000003582 -0.000002142 37 1 -0.000001536 -0.000002285 -0.000001158 38 1 -0.000001488 -0.000001122 -0.000000384 39 1 0.000001354 0.000001838 0.000000910 40 1 0.000001349 0.000000646 0.000000081 41 1 0.000001609 0.000002152 0.000001016 42 1 0.000001596 0.000001598 0.000000682 43 1 0.000000287 -0.000000564 -0.000000461 44 1 -0.000001926 -0.000001016 -0.000000273 45 1 -0.000001817 -0.000000690 0.000000024 46 1 0.000002904 -0.000000337 -0.000000966 47 1 0.000002936 -0.000001953 -0.000002036 48 1 0.000002848 -0.000000833 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001480 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 0.000000044 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 103 DE= 3.64D-12 DEPred=-1.01D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 0 Eigenvalues --- 0.00253 0.00316 0.00353 0.00449 0.00849 Eigenvalues --- 0.00894 0.01058 0.01443 0.01568 0.01649 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02280 0.02302 0.02437 Eigenvalues --- 0.02491 0.02563 0.03147 0.03443 0.04523 Eigenvalues --- 0.04810 0.04843 0.05172 0.05530 0.05560 Eigenvalues --- 0.05647 0.06028 0.06307 0.06647 0.06883 Eigenvalues --- 0.07613 0.08422 0.08470 0.09467 0.12555 Eigenvalues --- 0.15053 0.15697 0.15792 0.15910 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16059 0.16152 0.16912 0.18423 Eigenvalues --- 0.19360 0.19484 0.20956 0.22055 0.22156 Eigenvalues --- 0.22682 0.22995 0.23452 0.23760 0.23955 Eigenvalues --- 0.24417 0.24683 0.24892 0.25007 0.25039 Eigenvalues --- 0.25107 0.25394 0.25849 0.26000 0.27438 Eigenvalues --- 0.28875 0.29619 0.30290 0.30403 0.30958 Eigenvalues --- 0.31700 0.33320 0.34435 0.34475 0.34555 Eigenvalues --- 0.34687 0.34792 0.34997 0.35084 0.35316 Eigenvalues --- 0.35361 0.35392 0.35415 0.35431 0.35513 Eigenvalues --- 0.35773 0.35939 0.36394 0.36595 0.37075 Eigenvalues --- 0.40472 0.41244 0.42038 0.42089 0.42312 Eigenvalues --- 0.43165 0.43838 0.45386 0.45862 0.46401 Eigenvalues --- 0.46620 0.46935 0.47057 0.47344 0.47474 Eigenvalues --- 0.47879 0.47904 0.49131 0.50880 0.52223 Eigenvalues --- 0.52853 0.54006 0.54664 0.55857 0.59378 Eigenvalues --- 0.64408 0.67611 1.27372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.31274696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.53287822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.235178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700014 2 9 0 -2.025398 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723922 12.460371 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275750 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478418 12.094220 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387626 8.317738 4.367627 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017748 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423707 10.051641 22 6 0 0.858295 5.861482 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254649 5.360314 8.967731 25 6 0 1.298014 5.921773 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811709 0.731407 29 6 0 0.380230 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706876 6.015545 33 1 0 0.832300 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347329 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739348 7.102442 8.975454 37 1 0 -0.985508 6.858432 10.482489 38 1 0 0.698651 5.841861 11.965734 39 1 0 3.168190 4.945518 8.554071 40 1 0 1.458383 5.944529 7.063049 41 1 0 1.968578 8.716733 2.471414 42 1 0 0.527761 10.969064 -0.887537 43 1 0 -1.546208 11.552200 0.428219 44 1 0 -0.971804 11.058745 4.865906 45 1 0 -0.284880 10.075111 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267365 6.486081 3.597058 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599715 5.296339 5.338194 4.397083 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339815 9 N 9.345938 12.621068 13.042052 8.930291 10.058122 10 C 7.183439 5.820903 5.936114 3.981188 2.079912 11 C 6.562090 3.992307 5.022232 3.733603 1.345459 12 C 4.052525 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151091 7.896968 9.060644 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664035 10.771541 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844893 23 C 6.760732 10.151468 11.126324 6.686704 7.898276 24 C 6.290505 9.250266 9.836083 5.538529 7.058397 25 C 4.973171 7.935838 8.919433 4.408856 6.047631 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741801 3.376789 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212113 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671778 11.301109 6.508267 7.186880 38 H 6.778390 10.746526 12.590831 7.903388 8.684946 39 H 7.116039 9.694860 9.675323 5.733496 7.398529 40 H 4.910516 7.321675 7.927381 3.573669 5.574354 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988425 6.018290 43 H 7.362231 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312027 6.117379 3.363946 2.073312 45 H 3.467051 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118590 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249068 6.472282 1.163106 8.961517 20 C 5.543230 7.773829 2.454793 5.390105 6.759361 21 C 6.428021 8.687585 3.724285 4.831489 7.607534 22 C 7.140830 9.393401 4.867667 3.508739 8.206815 23 C 7.074993 9.270484 5.075588 2.592414 8.036631 24 C 6.278099 8.416235 4.238682 3.510313 7.233347 25 C 5.461844 7.628926 2.857961 4.833288 6.554370 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607960 28 C 5.374665 4.788531 6.517170 12.725478 5.426382 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351299 32 H 2.100195 2.150191 6.305856 9.492932 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215208 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093351 3.317979 10.926396 6.121089 36 H 6.833181 8.878412 3.348575 7.721185 8.143066 37 H 6.789316 9.014140 4.065520 5.637404 8.000853 38 H 7.960763 10.200315 5.828468 3.488161 8.998002 39 H 6.553322 8.563000 4.881170 3.491554 7.378247 40 H 5.082741 7.125011 2.510178 5.649857 6.142180 41 H 4.087118 4.311843 4.908375 10.601510 4.392284 42 H 7.013994 5.981907 8.265831 14.819539 6.933733 43 H 6.649467 5.951436 7.426411 14.619588 6.870471 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031908 6.810614 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693077 18 C 6.607503 4.329348 4.228258 3.662574 4.347080 19 C 10.255334 8.881938 8.854906 8.891194 9.230867 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277786 6.320289 6.464047 6.130406 6.765716 22 C 9.145657 7.396421 7.525150 7.324776 7.873888 23 C 9.144792 7.595421 7.558363 7.516197 7.905335 24 C 8.271000 6.769351 6.535609 6.570654 6.833221 25 C 7.307386 5.578870 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873925 2.747861 2.170433 1.093238 2.158749 36 H 8.077257 5.684892 5.841258 4.953400 5.698798 37 H 8.520460 6.464980 6.754708 6.299430 7.054218 38 H 9.978307 8.251539 8.485355 8.259162 8.860079 39 H 8.524719 7.239021 6.883373 7.046534 7.167074 40 H 6.771589 5.112229 4.579746 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839134 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816790 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208213 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894311 6.994678 8.745356 7.059659 33 H 5.679145 7.568705 7.151864 11.172795 7.997380 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637666 13.546558 9.826082 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481352 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630053 10.452840 9.326685 30 C 10.267803 11.365242 11.381503 10.296984 9.078120 31 C 8.911558 10.035390 10.113938 9.080413 7.826874 32 H 7.815019 8.242691 7.965935 7.218447 6.735272 33 H 9.003820 9.957523 10.011650 9.117112 8.071561 34 H 5.037908 5.927023 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861966 12.843976 12.667138 11.470246 10.367507 43 H 11.001601 12.151901 12.251217 11.212013 9.959660 44 H 7.011050 8.165878 8.486417 7.727036 6.498566 45 H 5.331005 6.429740 6.739303 6.040892 4.858997 46 H 6.418155 7.396986 7.259352 6.092503 4.865221 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912542 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434306 6.219944 7.009741 7.080823 33 H 3.016671 3.475643 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588923 10.018009 9.196484 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768444 12.311779 39 H 8.082414 8.108519 9.392300 10.531091 10.517892 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948043 4.905856 0.000000 35 H 2.820244 7.100361 4.729302 3.486571 0.000000 36 H 7.826255 8.696694 8.495367 5.183616 5.218130 37 H 9.080014 8.276633 9.182625 5.566849 6.814245 38 H 10.967350 8.990304 10.795840 6.949301 8.936974 39 H 9.379726 7.272095 9.393673 4.964588 8.061613 40 H 7.076912 6.391940 7.492116 2.708615 5.603833 41 H 3.371056 5.069975 4.050955 3.173844 4.530288 42 H 3.392062 7.770665 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297026 6.143966 2.625828 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184612 13.839219 11.506473 9.451128 43 H 9.709745 11.110094 13.067578 11.484914 9.192089 44 H 5.972012 7.013474 8.967377 8.253099 6.073586 45 H 4.766368 5.423536 7.242266 6.626368 4.570986 46 H 5.816783 6.864190 8.428456 6.312112 3.970614 47 H 5.434133 7.013627 8.902079 7.516021 5.117379 48 H 6.732833 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755686361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211802522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1092 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2062 693. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000287 -0.000003266 -0.000002072 2 9 -0.000000475 -0.000001529 -0.000000897 3 9 0.000002402 0.000003109 0.000001485 4 8 0.000000741 0.000000839 0.000000474 5 7 -0.000002252 0.000000666 0.000001180 6 7 -0.000002428 0.000001508 0.000001522 7 7 -0.000002770 0.000002326 0.000002369 8 7 0.000000448 -0.000000976 -0.000000871 9 7 -0.000000047 0.000001677 0.000001146 10 6 -0.000002912 0.000002534 0.000002287 11 6 -0.000002480 0.000001258 0.000001483 12 6 -0.000001427 -0.000000288 0.000000124 13 6 0.000000067 -0.000000130 -0.000000110 14 6 0.000000867 -0.000001221 -0.000001121 15 6 0.000002462 -0.000001112 -0.000001376 16 6 0.000000443 -0.000001804 -0.000001235 17 6 -0.000000476 -0.000002876 -0.000001802 18 6 -0.000000062 -0.000001615 -0.000001030 19 6 -0.000000104 0.000001156 0.000000728 20 6 -0.000000070 -0.000000907 -0.000000630 21 6 -0.000000885 -0.000001438 -0.000000682 22 6 -0.000000921 -0.000000735 -0.000000271 23 6 0.000000032 0.000000384 0.000000323 24 6 0.000000766 0.000000937 0.000000478 25 6 0.000000742 0.000000307 -0.000000038 26 6 0.000000618 0.000000340 0.000000065 27 6 0.000001310 0.000001536 0.000000732 28 6 0.000001668 0.000001994 0.000000858 29 6 0.000001322 0.000001227 0.000000506 30 6 0.000000579 0.000000046 -0.000000088 31 6 0.000000294 -0.000000370 -0.000000363 32 1 -0.000003228 0.000003181 0.000002922 33 1 -0.000002386 0.000000941 0.000001147 34 1 0.000000593 0.000000516 0.000000144 35 1 0.000000435 -0.000002025 -0.000001447 36 1 -0.000000854 -0.000003538 -0.000002182 37 1 -0.000001505 -0.000002344 -0.000001166 38 1 -0.000001501 -0.000001140 -0.000000381 39 1 0.000001369 0.000001871 0.000000891 40 1 0.000001370 0.000000653 0.000000108 41 1 0.000001630 0.000002136 0.000001027 42 1 0.000001616 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000446 44 1 -0.000001929 -0.000001050 -0.000000185 45 1 -0.000001824 -0.000000737 -0.000000052 46 1 0.000002943 -0.000000340 -0.000000948 47 1 0.000002964 -0.000001914 -0.000002015 48 1 0.000002844 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 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 0.000000029 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 104 DE= 9.09D-12 DEPred=-1.24D-11 R=-7.36D-01 Trust test=-7.36D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00261 0.00297 0.00336 0.00425 0.00854 Eigenvalues --- 0.00899 0.01067 0.01448 0.01569 0.01650 Eigenvalues --- 0.01810 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02243 0.02281 0.02302 0.02438 Eigenvalues --- 0.02491 0.02561 0.03148 0.03445 0.04524 Eigenvalues --- 0.04791 0.04841 0.05170 0.05531 0.05565 Eigenvalues --- 0.05646 0.06031 0.06286 0.06655 0.06894 Eigenvalues --- 0.07684 0.08422 0.08474 0.09467 0.12568 Eigenvalues --- 0.15116 0.15703 0.15808 0.15916 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16059 0.16154 0.16943 0.18417 Eigenvalues --- 0.19370 0.19498 0.20932 0.22055 0.22159 Eigenvalues --- 0.22667 0.22996 0.23458 0.23756 0.23961 Eigenvalues --- 0.24429 0.24684 0.24891 0.25010 0.25039 Eigenvalues --- 0.25105 0.25403 0.25852 0.26005 0.27476 Eigenvalues --- 0.28868 0.29646 0.30294 0.30412 0.30966 Eigenvalues --- 0.31743 0.33321 0.34436 0.34475 0.34557 Eigenvalues --- 0.34682 0.34790 0.35004 0.35084 0.35316 Eigenvalues --- 0.35361 0.35392 0.35415 0.35431 0.35511 Eigenvalues --- 0.35777 0.35940 0.36416 0.36585 0.37074 Eigenvalues --- 0.40448 0.41243 0.42061 0.42104 0.42315 Eigenvalues --- 0.43176 0.43860 0.45386 0.45883 0.46384 Eigenvalues --- 0.46591 0.46931 0.47065 0.47346 0.47490 Eigenvalues --- 0.47875 0.47917 0.49163 0.50878 0.52230 Eigenvalues --- 0.52869 0.54008 0.54680 0.55882 0.59364 Eigenvalues --- 0.64477 0.67583 1.27391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.88927158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60890467D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.658620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793244 2.825098 3 9 0 2.451657 9.492841 0.044056 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086030 11.149274 5.102096 6 7 0 2.097040 10.862107 5.947827 7 7 0 2.723948 12.460344 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815129 4.275768 11.919166 10 6 0 3.051932 11.675301 5.531700 11 6 0 1.478442 12.094202 4.228378 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517968 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747232 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088989 6.423670 10.051638 22 6 0 0.858277 5.861450 10.892575 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254672 5.360362 8.967738 25 6 0 1.298034 5.921817 8.135593 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331173 2.025182 28 6 0 1.340226 9.811700 0.731400 29 6 0 0.380221 10.610017 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143189 32 1 0 4.018663 11.706854 6.015562 33 1 0 0.832333 12.479264 3.452382 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950303 4.120633 36 1 0 -2.739355 7.102428 8.975448 37 1 0 -0.985545 6.858361 10.482484 38 1 0 0.698618 5.841800 11.965729 39 1 0 3.168229 4.945600 8.554080 40 1 0 1.458418 5.944601 7.063057 41 1 0 1.968568 8.716723 2.471406 42 1 0 0.527750 10.969056 -0.887542 43 1 0 -1.546211 11.552205 0.428221 44 1 0 -0.971796 11.058753 4.865906 45 1 0 -0.284878 10.075114 6.172402 46 1 0 -0.491646 6.482801 3.646397 47 1 0 -2.267376 6.486090 3.597063 48 1 0 -1.343699 7.408183 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409652 3.872008 5.494769 2.820816 0.000000 6 N 5.900390 5.172104 6.070845 3.049363 1.349025 7 N 7.599727 5.296347 5.338199 4.397068 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339809 9 N 9.345939 12.621066 13.042053 8.930291 10.058107 10 C 7.183445 5.820909 5.936135 3.981183 2.079912 11 C 6.562105 3.992314 5.022228 3.733589 1.345459 12 C 4.052537 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060630 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664048 10.771554 6.005379 6.943339 22 C 6.076017 9.885461 11.550594 6.884273 7.844909 23 C 6.760733 10.151468 11.126324 6.686704 7.898264 24 C 6.290507 9.250254 9.836070 5.538515 7.058357 25 C 4.973173 7.935826 8.919419 4.408840 6.047591 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055465 30 C 6.921914 2.347262 3.613300 4.794862 4.640923 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558677 4.701453 3.121802 33 H 6.741821 3.376798 4.812237 4.220636 2.134196 34 H 4.089757 4.771522 5.745774 0.977842 3.212105 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452020 7.208236 10.603323 6.008390 6.783317 37 H 4.427793 8.671802 11.301134 6.508292 7.186928 38 H 6.778389 10.746543 12.590851 7.903406 8.684977 39 H 7.116042 9.694840 9.675298 5.733471 7.398468 40 H 4.910521 7.321653 7.927352 3.573633 5.574286 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018299 43 H 7.362235 2.559426 4.513481 5.764925 5.379234 44 H 4.116302 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044203 46 H 4.223227 4.648316 5.540780 2.597673 5.136546 47 H 3.519782 4.382472 6.628249 3.930018 5.937655 48 H 4.645528 3.479584 4.927677 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369981 0.000000 9 N 9.054754 11.118558 7.617961 0.000000 10 C 1.321463 1.358149 5.684371 9.804860 0.000000 11 C 2.203912 1.321067 5.609522 11.213217 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158160 10.330167 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952209 17 C 5.970719 7.986578 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123479 10.249039 6.472283 1.163106 8.961487 20 C 5.543219 7.773817 2.454793 5.390106 6.759346 21 C 6.428040 8.687605 3.724289 4.831489 7.607552 22 C 7.140842 9.393412 4.867670 3.508739 8.206824 23 C 7.074975 9.270458 5.075589 2.592414 8.036605 24 C 6.278049 8.416176 4.238680 3.510314 7.233286 25 C 5.461794 7.628870 2.857958 4.833288 6.554311 26 C 3.973131 4.237705 4.397290 11.261238 4.555885 27 C 4.306038 4.256419 5.162084 11.415145 4.607973 28 C 5.374685 4.788537 6.517169 12.725478 5.426401 29 C 6.075619 5.274475 7.189312 13.820897 6.123914 30 C 5.844871 5.255025 6.664906 13.702742 6.084074 31 C 4.863509 4.757735 5.332415 12.488344 5.351309 32 H 2.100195 2.150191 6.305841 9.492892 1.081520 33 H 3.231397 2.149503 6.096883 12.160627 3.145877 34 H 3.215203 4.952775 1.886205 8.089022 4.320759 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833184 8.878422 3.348575 7.721188 8.143070 37 H 6.789361 9.014191 4.065527 5.637403 8.000900 38 H 7.960792 10.200346 5.828473 3.488161 8.998031 39 H 6.553248 8.562910 4.881166 3.491555 7.378156 40 H 5.082661 7.124922 2.510172 5.649857 6.142090 41 H 4.087136 4.311838 4.908374 10.601511 4.392296 42 H 7.014013 5.981920 8.265830 14.819539 6.933754 43 H 6.649479 5.951451 7.426411 14.619587 6.870486 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837723 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542286 7.678917 48 H 6.031915 6.810612 4.159313 11.274614 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782363 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255314 8.881934 8.854906 8.891195 9.230875 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277809 6.320313 6.464062 6.130412 6.765716 22 C 9.145672 7.396439 7.525162 7.324780 7.873890 23 C 9.144775 7.595418 7.558364 7.516199 7.905342 24 C 8.270953 6.769328 6.535596 6.570653 6.833233 25 C 7.307340 5.578846 5.286446 5.210644 5.525605 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545127 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216912 4.365986 3.844300 4.425987 4.669970 31 C 3.567983 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517555 4.804597 5.818219 34 H 4.332330 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684904 5.841263 4.953399 5.698792 37 H 8.520511 6.465023 6.754734 6.299439 7.054214 38 H 9.978340 8.251568 8.485374 8.259168 8.860078 39 H 8.524647 7.238983 6.883350 7.046530 7.167090 40 H 6.771514 5.112183 4.579716 4.582263 4.737723 41 H 3.838559 3.799115 2.721612 3.875423 3.839130 42 H 5.323759 6.092046 5.430716 6.189907 6.113286 43 H 4.887073 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975599 4.208214 2.769952 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512834 6.827464 6.574172 11.411024 7.713875 32 H 6.739372 7.894309 6.994666 8.745318 7.059639 33 H 5.679147 7.568720 7.151867 11.172778 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085535 4.956772 9.801679 6.065379 45 H 2.553874 3.867076 3.481357 8.045466 4.411940 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703925 4.534185 4.422466 9.434051 5.598217 48 H 3.435145 5.727663 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954985 7.855396 6.654577 27 C 8.633071 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912664 10.638100 9.406800 8.363913 29 C 10.783245 11.777614 11.630053 10.452828 9.326672 30 C 10.267817 11.365254 11.381503 10.296972 9.078108 31 C 8.911572 10.035401 10.113938 9.080401 7.826861 32 H 7.815033 8.242696 7.965902 7.218376 6.735206 33 H 9.003845 9.957540 10.011636 9.117069 8.071521 34 H 5.037921 5.927034 5.773604 4.665937 3.477657 35 H 6.797531 8.063916 8.384376 7.524867 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961105 8.579664 7.317741 6.351703 42 H 11.861980 12.843989 12.667138 11.470233 10.367494 43 H 11.001614 12.151912 12.251217 11.212001 9.959648 44 H 7.011074 8.165897 8.486417 7.727016 6.498546 45 H 5.331030 6.429759 6.739301 6.040869 4.858972 46 H 6.418157 7.396990 7.259362 6.092520 4.865238 47 H 6.812548 7.961431 8.093354 7.110579 5.799035 48 H 7.820032 8.912546 8.891834 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434323 6.219968 7.009765 7.080842 33 H 3.016660 3.475624 3.844165 3.842935 3.421603 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273448 9.077548 10.450602 11.100093 10.459765 38 H 9.979029 10.546945 11.932390 12.768463 12.311797 39 H 8.082391 8.108494 9.392276 10.531068 10.517870 40 H 5.845017 6.075993 7.420129 8.429796 8.270159 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466231 5.684616 6.107065 5.411056 46 H 3.330418 3.686630 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682121 6.005819 5.437564 48 H 2.665609 3.207449 3.968768 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388425 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948032 4.905841 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826259 8.696693 8.495386 5.183620 5.218129 37 H 9.080040 8.276676 9.182677 5.566872 6.814254 38 H 10.967368 8.990331 10.795873 6.949318 8.936980 39 H 9.379704 7.271992 9.393606 4.964566 8.061608 40 H 7.076887 6.391843 7.492048 2.708578 5.603827 41 H 3.371056 5.069991 4.050933 3.173844 4.530286 42 H 3.392062 7.770693 4.605263 6.933632 6.069755 43 H 2.137511 7.887339 3.957583 6.553600 4.570694 44 H 2.790852 5.162017 2.696438 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262054 7.297024 6.143951 2.625833 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767559 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325205 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738287 10.001006 7.256685 5.387780 42 H 11.086180 12.184637 13.839239 11.506450 9.451102 43 H 9.709748 11.110119 13.067597 11.484893 9.192066 44 H 5.972028 7.013519 8.967407 8.253065 6.073547 45 H 4.766381 5.423582 7.242296 6.626331 4.570940 46 H 5.816779 6.864188 8.428457 6.312133 3.970639 47 H 5.434121 7.013609 8.902068 7.516045 5.117409 48 H 6.732827 8.113100 9.909844 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755580777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211697042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000019 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 1634. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000229 -0.000003293 -0.000002170 2 9 -0.000000403 -0.000001545 -0.000000960 3 9 0.000002417 0.000003121 0.000001453 4 8 0.000000677 0.000000888 0.000000254 5 7 -0.000002052 0.000000995 0.000000849 6 7 -0.000002314 0.000001474 0.000001717 7 7 -0.000003165 0.000002522 0.000002308 8 7 0.000000353 -0.000001009 -0.000000692 9 7 -0.000000094 0.000001712 0.000001103 10 6 -0.000002829 0.000002201 0.000002361 11 6 -0.000002494 0.000001238 0.000001493 12 6 -0.000001614 -0.000000558 0.000000101 13 6 0.000000282 0.000000017 -0.000000129 14 6 0.000000823 -0.000001442 -0.000001008 15 6 0.000002550 -0.000001008 -0.000001273 16 6 0.000000400 -0.000001688 -0.000001288 17 6 -0.000000453 -0.000002831 -0.000001835 18 6 0.000000008 -0.000001642 -0.000001081 19 6 0.000000049 0.000001050 0.000000852 20 6 -0.000000046 -0.000000933 -0.000000551 21 6 -0.000000854 -0.000001379 -0.000000820 22 6 -0.000000761 -0.000000779 -0.000000315 23 6 -0.000000219 0.000000521 0.000000281 24 6 0.000000705 0.000000950 0.000000405 25 6 0.000000718 0.000000226 0.000000047 26 6 0.000000596 0.000000346 0.000000125 27 6 0.000001407 0.000001552 0.000000650 28 6 0.000001591 0.000001957 0.000001030 29 6 0.000001377 0.000001252 0.000000441 30 6 0.000000645 0.000000038 -0.000000148 31 6 0.000000145 -0.000000349 -0.000000206 32 1 -0.000003158 0.000003219 0.000002931 33 1 -0.000002314 0.000000865 0.000001237 34 1 0.000000545 0.000000464 0.000000284 35 1 0.000000394 -0.000002006 -0.000001460 36 1 -0.000000801 -0.000003581 -0.000002143 37 1 -0.000001536 -0.000002286 -0.000001159 38 1 -0.000001488 -0.000001122 -0.000000384 39 1 0.000001355 0.000001838 0.000000910 40 1 0.000001349 0.000000646 0.000000082 41 1 0.000001609 0.000002151 0.000001016 42 1 0.000001597 0.000001598 0.000000682 43 1 0.000000287 -0.000000564 -0.000000460 44 1 -0.000001926 -0.000001016 -0.000000273 45 1 -0.000001817 -0.000000690 0.000000022 46 1 0.000002904 -0.000000337 -0.000000966 47 1 0.000002937 -0.000001952 -0.000002035 48 1 0.000002848 -0.000000832 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001480 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 0.000000043 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 105 DE= -9.55D-12 DEPred=-9.66D-12 R= 9.89D-01 Trust test= 9.89D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00252 0.00315 0.00354 0.00451 0.00852 Eigenvalues --- 0.00894 0.01060 0.01443 0.01571 0.01649 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02303 0.02438 Eigenvalues --- 0.02491 0.02563 0.03149 0.03445 0.04523 Eigenvalues --- 0.04810 0.04842 0.05171 0.05529 0.05562 Eigenvalues --- 0.05647 0.06030 0.06306 0.06650 0.06883 Eigenvalues --- 0.07612 0.08431 0.08473 0.09467 0.12558 Eigenvalues --- 0.15046 0.15698 0.15797 0.15910 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16060 0.16153 0.16914 0.18431 Eigenvalues --- 0.19350 0.19502 0.20973 0.22055 0.22159 Eigenvalues --- 0.22685 0.22997 0.23454 0.23760 0.23958 Eigenvalues --- 0.24420 0.24684 0.24887 0.25007 0.25039 Eigenvalues --- 0.25107 0.25392 0.25852 0.25996 0.27450 Eigenvalues --- 0.28900 0.29636 0.30295 0.30403 0.30965 Eigenvalues --- 0.31697 0.33321 0.34434 0.34474 0.34554 Eigenvalues --- 0.34684 0.34785 0.35004 0.35084 0.35317 Eigenvalues --- 0.35361 0.35392 0.35414 0.35431 0.35513 Eigenvalues --- 0.35772 0.35938 0.36399 0.36595 0.37082 Eigenvalues --- 0.40441 0.41242 0.42063 0.42102 0.42312 Eigenvalues --- 0.43166 0.43863 0.45386 0.45878 0.46402 Eigenvalues --- 0.46632 0.46935 0.47064 0.47345 0.47477 Eigenvalues --- 0.47880 0.47904 0.49138 0.50885 0.52247 Eigenvalues --- 0.52862 0.54010 0.54684 0.55855 0.59377 Eigenvalues --- 0.64434 0.67545 1.27380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.15194606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51819353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 -0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000024 0.000004 NO Predicted change in Energy=-1.174985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700014 2 9 0 -2.025398 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862113 5.947816 7 7 0 2.723922 12.460370 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815122 4.275750 11.919162 10 6 0 3.051921 11.675319 5.531690 11 6 0 1.478418 12.094219 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198457 14 6 0 -1.387627 8.317738 4.367627 15 6 0 -1.372938 7.095176 3.442898 16 6 0 -1.517967 7.870659 5.795369 17 6 0 -2.201396 7.295550 8.057926 18 6 0 -0.887281 7.037199 7.762376 19 6 0 3.017748 4.747217 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423706 10.051641 22 6 0 0.858295 5.861482 10.892577 23 6 0 2.036639 5.325511 10.352124 24 6 0 2.254650 5.360314 8.967731 25 6 0 1.298014 5.921774 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731407 29 6 0 0.380230 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706876 6.015545 33 1 0 0.832300 12.479283 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739348 7.102441 8.975453 37 1 0 -0.985508 6.858431 10.482489 38 1 0 0.698651 5.841861 11.965734 39 1 0 3.168191 4.945519 8.554071 40 1 0 1.458383 5.944530 7.063049 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527761 10.969064 -0.887537 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971804 11.058745 4.865906 45 1 0 -0.284880 10.075111 6.172404 46 1 0 -0.491636 6.482794 3.646402 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872005 5.494760 2.820821 0.000000 6 N 5.900386 5.172100 6.070822 3.049360 1.349025 7 N 7.599716 5.296339 5.338194 4.397082 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339815 9 N 9.345938 12.621068 13.042052 8.930291 10.058122 10 C 7.183439 5.820903 5.936114 3.981188 2.079912 11 C 6.562090 3.992307 5.022232 3.733603 1.345459 12 C 4.052525 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805657 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307128 8.760775 4.033851 5.280173 19 C 8.185550 11.506149 12.151091 7.896968 9.060644 20 C 3.980606 7.581419 9.433486 4.692536 5.971661 21 C 4.701471 8.664035 10.771541 6.005365 6.943317 22 C 6.076017 9.885451 11.550581 6.884261 7.844893 23 C 6.760732 10.151468 11.126324 6.686704 7.898275 24 C 6.290505 9.250266 9.836083 5.538529 7.058396 25 C 4.973171 7.935838 8.919433 4.408856 6.047630 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895237 6.558648 4.701457 3.121802 33 H 6.741802 3.376789 4.812256 4.220654 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212113 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671778 11.301110 6.508267 7.186881 38 H 6.778390 10.746527 12.590831 7.903388 8.684946 39 H 7.116039 9.694860 9.675322 5.733496 7.398528 40 H 4.910517 7.321674 7.927381 3.573669 5.574353 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884019 4.509231 2.597788 5.988425 6.018290 43 H 7.362231 2.559426 4.513481 5.764925 5.379227 44 H 4.116284 2.312027 6.117379 3.363946 2.073312 45 H 3.467052 3.840519 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597672 5.136548 47 H 3.519795 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479586 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054775 11.118590 7.617960 0.000000 10 C 1.321463 1.358149 5.684384 9.804891 0.000000 11 C 2.203912 1.321067 5.609531 11.213239 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338221 2.938146 9.937355 4.232989 14 C 4.594969 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158156 10.330159 6.702249 16 C 4.694710 6.388079 1.303779 8.880656 5.952213 17 C 5.970718 7.986572 2.304866 7.760595 7.291199 18 C 5.179649 7.298707 1.376074 6.856900 6.481160 19 C 8.123499 10.249068 6.472282 1.163106 8.961517 20 C 5.543230 7.773829 2.454793 5.390105 6.759361 21 C 6.428022 8.687585 3.724285 4.831489 7.607535 22 C 7.140830 9.393401 4.867667 3.508739 8.206815 23 C 7.074993 9.270483 5.075588 2.592414 8.036631 24 C 6.278098 8.416234 4.238682 3.510313 7.233346 25 C 5.461843 7.628925 2.857961 4.833288 6.554369 26 C 3.973121 4.237704 4.397291 11.261238 4.555877 27 C 4.306021 4.256419 5.162085 11.415144 4.607960 28 C 5.374665 4.788531 6.517170 12.725478 5.426383 29 C 6.075601 5.274463 7.189313 13.820897 6.123894 30 C 5.844858 5.255013 6.664907 13.702743 6.084058 31 C 4.863500 4.757727 5.332415 12.488345 5.351299 32 H 2.100195 2.150191 6.305856 9.492932 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215208 4.952792 1.886205 8.089022 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833181 8.878412 3.348575 7.721185 8.143066 37 H 6.789317 9.014141 4.065520 5.637404 8.000854 38 H 7.960764 10.200315 5.828468 3.488161 8.998002 39 H 6.553321 8.562999 4.881170 3.491554 7.378246 40 H 5.082740 7.125009 2.510178 5.649857 6.142179 41 H 4.087118 4.311843 4.908375 10.601510 4.392284 42 H 7.013995 5.981907 8.265831 14.819539 6.933733 43 H 6.649468 5.951436 7.426411 14.619588 6.870471 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961508 9.584247 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693077 18 C 6.607503 4.329348 4.228258 3.662574 4.347080 19 C 10.255334 8.881938 8.854906 8.891194 9.230868 20 C 7.302621 5.296236 5.227621 4.916969 5.465816 21 C 8.277787 6.320290 6.464048 6.130406 6.765716 22 C 9.145658 7.396421 7.525150 7.324776 7.873888 23 C 9.144792 7.595421 7.558363 7.516197 7.905335 24 C 8.271000 6.769350 6.535608 6.570654 6.833221 25 C 7.307385 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517563 4.804599 5.818228 34 H 4.332345 2.655350 1.921439 2.481888 3.060529 35 H 4.873926 2.747861 2.170433 1.093238 2.158749 36 H 8.077257 5.684892 5.841258 4.953400 5.698798 37 H 8.520461 6.464981 6.754708 6.299430 7.054218 38 H 9.978308 8.251540 8.485355 8.259162 8.860079 39 H 8.524718 7.239021 6.883373 7.046534 7.167074 40 H 6.771588 5.112228 4.579745 4.582269 4.737705 41 H 3.838570 3.799112 2.721611 3.875426 3.839134 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887064 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209228 6.708566 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647957 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739378 7.894311 6.994678 8.745355 7.059659 33 H 5.679145 7.568705 7.151865 11.172795 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727751 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637666 13.546558 9.826082 44 H 3.365425 5.085520 4.956764 9.801682 6.065375 45 H 2.553873 3.867064 3.481352 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954985 7.855409 6.654590 27 C 8.633058 9.528052 9.278424 8.067618 6.997954 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630053 10.452840 9.326685 30 C 10.267804 11.365243 11.381503 10.296984 9.078120 31 C 8.911558 10.035390 10.113938 9.080413 7.826874 32 H 7.815019 8.242691 7.965935 7.218446 6.735271 33 H 9.003820 9.957523 10.011649 9.117111 8.071561 34 H 5.037908 5.927023 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861966 12.843977 12.667138 11.470245 10.367507 43 H 11.001601 12.151901 12.251217 11.212013 9.959659 44 H 7.011050 8.165878 8.486417 7.727036 6.498566 45 H 5.331005 6.429740 6.739303 6.040891 4.858997 46 H 6.418155 7.396986 7.259352 6.092504 4.865222 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009741 7.080824 33 H 3.016671 3.475642 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077523 10.450577 11.100068 10.459740 38 H 9.979010 10.546925 11.932370 12.768444 12.311779 39 H 8.082414 8.108518 9.392300 10.531091 10.517891 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022318 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948042 4.905856 0.000000 35 H 2.820244 7.100361 4.729302 3.486571 0.000000 36 H 7.826255 8.696694 8.495367 5.183616 5.218130 37 H 9.080015 8.276633 9.182626 5.566850 6.814245 38 H 10.967350 8.990305 10.795840 6.949301 8.936974 39 H 9.379725 7.272094 9.393672 4.964588 8.061613 40 H 7.076912 6.391939 7.492115 2.708614 5.603833 41 H 3.371056 5.069975 4.050955 3.173844 4.530288 42 H 3.392062 7.770666 4.605271 6.933632 6.069756 43 H 2.137511 7.887321 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696429 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297026 6.143966 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256710 5.387812 42 H 11.086178 12.184612 13.839219 11.506473 9.451127 43 H 9.709745 11.110094 13.067579 11.484914 9.192088 44 H 5.972012 7.013475 8.967377 8.253099 6.073585 45 H 4.766369 5.423536 7.242266 6.626367 4.570986 46 H 5.816783 6.864190 8.428456 6.312113 3.970615 47 H 5.434133 7.013627 8.902079 7.516021 5.117379 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755620149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211736314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000019 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3366 636. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000288 -0.000003266 -0.000002077 2 9 -0.000000479 -0.000001530 -0.000000896 3 9 0.000002396 0.000003111 0.000001489 4 8 0.000000730 0.000000838 0.000000478 5 7 -0.000002253 0.000000659 0.000001178 6 7 -0.000002429 0.000001506 0.000001521 7 7 -0.000002779 0.000002324 0.000002367 8 7 0.000000449 -0.000000978 -0.000000869 9 7 -0.000000049 0.000001678 0.000001146 10 6 -0.000002912 0.000002534 0.000002289 11 6 -0.000002475 0.000001267 0.000001483 12 6 -0.000001423 -0.000000287 0.000000126 13 6 0.000000073 -0.000000130 -0.000000108 14 6 0.000000869 -0.000001222 -0.000001120 15 6 0.000002464 -0.000001113 -0.000001375 16 6 0.000000441 -0.000001800 -0.000001237 17 6 -0.000000473 -0.000002874 -0.000001800 18 6 -0.000000061 -0.000001618 -0.000001033 19 6 -0.000000101 0.000001155 0.000000728 20 6 -0.000000069 -0.000000908 -0.000000629 21 6 -0.000000883 -0.000001438 -0.000000685 22 6 -0.000000918 -0.000000736 -0.000000274 23 6 0.000000031 0.000000385 0.000000324 24 6 0.000000763 0.000000938 0.000000481 25 6 0.000000739 0.000000307 -0.000000036 26 6 0.000000618 0.000000341 0.000000064 27 6 0.000001308 0.000001536 0.000000732 28 6 0.000001675 0.000001991 0.000000855 29 6 0.000001321 0.000001226 0.000000506 30 6 0.000000579 0.000000046 -0.000000089 31 6 0.000000298 -0.000000369 -0.000000363 32 1 -0.000003228 0.000003181 0.000002922 33 1 -0.000002386 0.000000939 0.000001147 34 1 0.000000595 0.000000519 0.000000141 35 1 0.000000435 -0.000002023 -0.000001449 36 1 -0.000000853 -0.000003538 -0.000002182 37 1 -0.000001506 -0.000002342 -0.000001167 38 1 -0.000001500 -0.000001141 -0.000000381 39 1 0.000001368 0.000001871 0.000000893 40 1 0.000001368 0.000000654 0.000000108 41 1 0.000001630 0.000002137 0.000001028 42 1 0.000001617 0.000001600 0.000000659 43 1 0.000000301 -0.000000564 -0.000000445 44 1 -0.000001928 -0.000001050 -0.000000186 45 1 -0.000001824 -0.000000738 -0.000000050 46 1 0.000002943 -0.000000340 -0.000000948 47 1 0.000002963 -0.000001915 -0.000002014 48 1 0.000002844 -0.000000822 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 106 DE= 1.05D-11 DEPred=-1.17D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00262 0.00298 0.00336 0.00425 0.00854 Eigenvalues --- 0.00899 0.01067 0.01448 0.01571 0.01650 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02243 0.02280 0.02303 0.02438 Eigenvalues --- 0.02492 0.02560 0.03148 0.03444 0.04524 Eigenvalues --- 0.04790 0.04841 0.05169 0.05533 0.05565 Eigenvalues --- 0.05647 0.06032 0.06283 0.06657 0.06894 Eigenvalues --- 0.07682 0.08424 0.08478 0.09467 0.12570 Eigenvalues --- 0.15122 0.15705 0.15806 0.15916 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16059 0.16154 0.16952 0.18420 Eigenvalues --- 0.19375 0.19505 0.20940 0.22056 0.22155 Eigenvalues --- 0.22666 0.22999 0.23459 0.23757 0.23971 Eigenvalues --- 0.24437 0.24686 0.24890 0.25010 0.25038 Eigenvalues --- 0.25104 0.25398 0.25852 0.26003 0.27498 Eigenvalues --- 0.28899 0.29662 0.30305 0.30412 0.30974 Eigenvalues --- 0.31737 0.33320 0.34435 0.34474 0.34558 Eigenvalues --- 0.34682 0.34788 0.35007 0.35090 0.35316 Eigenvalues --- 0.35361 0.35392 0.35414 0.35431 0.35512 Eigenvalues --- 0.35778 0.35940 0.36423 0.36592 0.37076 Eigenvalues --- 0.40429 0.41245 0.42069 0.42112 0.42316 Eigenvalues --- 0.43169 0.43884 0.45386 0.45882 0.46383 Eigenvalues --- 0.46622 0.46932 0.47069 0.47349 0.47490 Eigenvalues --- 0.47875 0.47915 0.49175 0.50887 0.52232 Eigenvalues --- 0.52883 0.54002 0.54700 0.55879 0.59365 Eigenvalues --- 0.64503 0.67598 1.27407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.78567135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.62078440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.122215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979331 6.700012 2 9 0 -2.025396 10.793244 2.825098 3 9 0 2.451658 9.492841 0.044056 4 8 0 1.048676 8.394975 4.494277 5 7 0 1.086030 11.149275 5.102096 6 7 0 2.097040 10.862107 5.947827 7 7 0 2.723947 12.460345 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815129 4.275768 11.919166 10 6 0 3.051932 11.675301 5.531700 11 6 0 1.478442 12.094203 4.228378 12 6 0 -0.145745 10.401606 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095183 3.442899 16 6 0 -1.517968 7.870663 5.795370 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747232 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088988 6.423671 10.051638 22 6 0 0.858278 5.861451 10.892575 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254672 5.360362 8.967737 25 6 0 1.298034 5.921816 8.135593 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331173 2.025182 28 6 0 1.340226 9.811700 0.731400 29 6 0 0.380222 10.610017 0.125273 30 6 0 -0.763067 10.931694 0.851018 31 6 0 -0.904336 10.449557 2.143189 32 1 0 4.018663 11.706854 6.015561 33 1 0 0.832332 12.479264 3.452383 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244387 8.950303 4.120633 36 1 0 -2.739355 7.102429 8.975449 37 1 0 -0.985544 6.858362 10.482485 38 1 0 0.698619 5.841800 11.965729 39 1 0 3.168229 4.945598 8.554080 40 1 0 1.458418 5.944600 7.063057 41 1 0 1.968568 8.716723 2.471406 42 1 0 0.527750 10.969056 -0.887542 43 1 0 -1.546211 11.552204 0.428221 44 1 0 -0.971796 11.058753 4.865906 45 1 0 -0.284878 10.075114 6.172402 46 1 0 -0.491646 6.482801 3.646397 47 1 0 -2.267376 6.486090 3.597063 48 1 0 -1.343699 7.408183 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409652 3.872008 5.494768 2.820816 0.000000 6 N 5.900390 5.172104 6.070844 3.049363 1.349025 7 N 7.599727 5.296347 5.338199 4.397068 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339809 9 N 9.345939 12.621066 13.042053 8.930291 10.058107 10 C 7.183445 5.820909 5.936135 3.981183 2.079912 11 C 6.562104 3.992314 5.022228 3.733589 1.345459 12 C 4.052537 3.007924 5.791909 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060631 20 C 3.980607 7.581420 9.433486 4.692537 5.971656 21 C 4.701471 8.664047 10.771554 6.005379 6.943339 22 C 6.076017 9.885461 11.550594 6.884272 7.844909 23 C 6.760733 10.151468 11.126324 6.686704 7.898264 24 C 6.290507 9.250255 9.836070 5.538515 7.058358 25 C 4.973173 7.935827 8.919419 4.408840 6.047592 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055465 30 C 6.921914 2.347262 3.613300 4.794862 4.640923 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972924 6.895244 6.558676 4.701453 3.121802 33 H 6.741821 3.376798 4.812237 4.220636 2.134196 34 H 4.089756 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452020 7.208236 10.603323 6.008390 6.783317 37 H 4.427793 8.671802 11.301134 6.508291 7.186927 38 H 6.778389 10.746543 12.590851 7.903406 8.684977 39 H 7.116042 9.694840 9.675298 5.733472 7.398469 40 H 4.910521 7.321653 7.927352 3.573633 5.574287 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018299 43 H 7.362235 2.559426 4.513481 5.764925 5.379234 44 H 4.116301 2.312026 6.117381 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044203 46 H 4.223227 4.648316 5.540780 2.597673 5.136546 47 H 3.519782 4.382471 6.628249 3.930018 5.937655 48 H 4.645529 3.479584 4.927677 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369981 0.000000 9 N 9.054755 11.118559 7.617961 0.000000 10 C 1.321463 1.358149 5.684371 9.804860 0.000000 11 C 2.203912 1.321067 5.609522 11.213218 2.085665 12 C 2.427736 3.594304 3.341578 9.958141 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158160 10.330167 6.702248 16 C 4.694707 6.388076 1.303779 8.880657 5.952209 17 C 5.970719 7.986578 2.304866 7.760597 7.291201 18 C 5.179643 7.298702 1.376074 6.856901 6.481153 19 C 8.123479 10.249039 6.472283 1.163106 8.961488 20 C 5.543219 7.773817 2.454793 5.390106 6.759346 21 C 6.428040 8.687605 3.724289 4.831489 7.607552 22 C 7.140842 9.393412 4.867670 3.508739 8.206824 23 C 7.074975 9.270459 5.075589 2.592414 8.036605 24 C 6.278050 8.416177 4.238680 3.510314 7.233287 25 C 5.461795 7.628871 2.857958 4.833288 6.554312 26 C 3.973131 4.237705 4.397290 11.261238 4.555885 27 C 4.306038 4.256419 5.162084 11.415145 4.607973 28 C 5.374685 4.788537 6.517169 12.725478 5.426401 29 C 6.075619 5.274475 7.189313 13.820897 6.123913 30 C 5.844871 5.255025 6.664906 13.702742 6.084074 31 C 4.863509 4.757735 5.332415 12.488344 5.351309 32 H 2.100195 2.150191 6.305841 9.492893 1.081520 33 H 3.231397 2.149503 6.096884 12.160627 3.145877 34 H 3.215203 4.952776 1.886205 8.089022 4.320760 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833183 8.878421 3.348575 7.721188 8.143069 37 H 6.789361 9.014190 4.065527 5.637403 8.000899 38 H 7.960792 10.200346 5.828473 3.488161 8.998030 39 H 6.553249 8.562912 4.881166 3.491555 7.378157 40 H 5.082662 7.124924 2.510172 5.649857 6.142091 41 H 4.087136 4.311838 4.908374 10.601511 4.392295 42 H 7.014013 5.981920 8.265830 14.819539 6.933754 43 H 6.649479 5.951451 7.426411 14.619587 6.870486 44 H 3.259905 3.972065 4.056102 10.893669 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837723 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542286 7.678917 48 H 6.031915 6.810612 4.159313 11.274613 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731242 4.782363 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255314 8.881934 8.854906 8.891195 9.230875 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277809 6.320313 6.464062 6.130412 6.765716 22 C 9.145672 7.396439 7.525162 7.324780 7.873890 23 C 9.144776 7.595418 7.558364 7.516199 7.905342 24 C 8.270954 6.769328 6.535596 6.570653 6.833233 25 C 7.307341 5.578846 5.286446 5.210644 5.525605 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545127 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216912 4.365986 3.844300 4.425987 4.669970 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546891 33 H 1.080694 2.850101 3.517555 4.804597 5.818220 34 H 4.332330 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684904 5.841263 4.953399 5.698792 37 H 8.520511 6.465023 6.754734 6.299439 7.054214 38 H 9.978340 8.251568 8.485373 8.259168 8.860078 39 H 8.524648 7.238984 6.883351 7.046530 7.167089 40 H 6.771515 5.112184 4.579716 4.582263 4.737723 41 H 3.838560 3.799115 2.721612 3.875423 3.839130 42 H 5.323759 6.092046 5.430716 6.189908 6.113286 43 H 4.887073 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975599 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512833 6.827464 6.574172 11.411024 7.713875 32 H 6.739372 7.894309 6.994666 8.745319 7.059640 33 H 5.679147 7.568720 7.151867 11.172778 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085535 4.956772 9.801679 6.065379 45 H 2.553874 3.867075 3.481357 8.045466 4.411940 46 H 2.756372 4.800559 4.171950 8.521964 5.053762 47 H 2.703925 4.534186 4.422466 9.434051 5.598217 48 H 3.435145 5.727663 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954985 7.855396 6.654577 27 C 8.633071 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912663 10.638100 9.406800 8.363913 29 C 10.783244 11.777614 11.630053 10.452828 9.326672 30 C 10.267817 11.365254 11.381503 10.296972 9.078108 31 C 8.911571 10.035401 10.113938 9.080402 7.826862 32 H 7.815033 8.242696 7.965902 7.218377 6.735207 33 H 9.003844 9.957539 10.011636 9.117070 8.071522 34 H 5.037921 5.927034 5.773604 4.665937 3.477657 35 H 6.797531 8.063916 8.384376 7.524867 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961105 8.579663 7.317741 6.351703 42 H 11.861979 12.843989 12.667138 11.470233 10.367494 43 H 11.001614 12.151912 12.251217 11.212001 9.959648 44 H 7.011074 8.165897 8.486417 7.727017 6.498546 45 H 5.331030 6.429759 6.739301 6.040870 4.858972 46 H 6.418157 7.396990 7.259362 6.092520 4.865237 47 H 6.812548 7.961431 8.093354 7.110579 5.799035 48 H 7.820032 8.912546 8.891834 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434323 6.219968 7.009765 7.080842 33 H 3.016660 3.475624 3.844165 3.842935 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046646 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273448 9.077547 10.450601 11.100092 10.459765 38 H 9.979028 10.546945 11.932389 12.768463 12.311797 39 H 8.082392 8.108495 9.392277 10.531068 10.517870 40 H 5.845018 6.075993 7.420129 8.429796 8.270159 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022317 45 H 3.452970 4.466231 5.684616 6.107065 5.411056 46 H 3.330418 3.686630 4.789002 5.494759 5.261223 47 H 4.010463 4.750095 5.682121 6.005819 5.437564 48 H 2.665609 3.207449 3.968768 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388425 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948032 4.905841 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826259 8.696693 8.495385 5.183620 5.218129 37 H 9.080040 8.276676 9.182677 5.566872 6.814254 38 H 10.967368 8.990330 10.795873 6.949317 8.936980 39 H 9.379705 7.271994 9.393607 4.964567 8.061608 40 H 7.076888 6.391844 7.492049 2.708579 5.603827 41 H 3.371056 5.069991 4.050934 3.173844 4.530286 42 H 3.392062 7.770692 4.605263 6.933632 6.069755 43 H 2.137511 7.887339 3.957583 6.553600 4.570694 44 H 2.790852 5.162017 2.696438 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051988 46 H 4.262054 7.297024 6.143952 2.625833 3.063587 47 H 4.436293 8.521725 6.748871 3.875793 2.519325 48 H 3.083324 7.767559 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325205 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738287 10.001006 7.256686 5.387780 42 H 11.086180 12.184637 13.839239 11.506450 9.451102 43 H 9.709748 11.110118 13.067596 11.484893 9.192066 44 H 5.972028 7.013518 8.967406 8.253066 6.073548 45 H 4.766381 5.423582 7.242296 6.626332 4.570940 46 H 5.816780 6.864188 8.428457 6.312133 3.970639 47 H 5.434121 7.013609 8.902068 7.516045 5.117408 48 H 6.732827 8.113100 9.909844 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501832 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459278 6.096526 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755563311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211679576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000186 -0.000003300 -0.000002163 2 9 -0.000000417 -0.000001544 -0.000000954 3 9 0.000002410 0.000003125 0.000001460 4 8 0.000000684 0.000000881 0.000000262 5 7 -0.000002128 0.000000946 0.000000858 6 7 -0.000002301 0.000001458 0.000001732 7 7 -0.000003129 0.000002459 0.000002399 8 7 0.000000394 -0.000000998 -0.000000772 9 7 -0.000000057 0.000001692 0.000001135 10 6 -0.000002799 0.000002301 0.000002267 11 6 -0.000002447 0.000001275 0.000001486 12 6 -0.000001613 -0.000000555 0.000000102 13 6 0.000000267 -0.000000005 -0.000000127 14 6 0.000000819 -0.000001438 -0.000000995 15 6 0.000002541 -0.000001005 -0.000001274 16 6 0.000000357 -0.000001673 -0.000001313 17 6 -0.000000522 -0.000002812 -0.000001833 18 6 -0.000000023 -0.000001646 -0.000001031 19 6 -0.000000208 0.000001201 0.000000627 20 6 -0.000000029 -0.000000940 -0.000000539 21 6 -0.000000854 -0.000001384 -0.000000744 22 6 -0.000000606 -0.000000849 -0.000000369 23 6 -0.000000112 0.000000457 0.000000362 24 6 0.000000700 0.000000928 0.000000598 25 6 0.000000782 0.000000195 0.000000032 26 6 0.000000600 0.000000349 0.000000121 27 6 0.000001410 0.000001554 0.000000642 28 6 0.000001594 0.000001961 0.000001023 29 6 0.000001377 0.000001248 0.000000451 30 6 0.000000650 0.000000036 -0.000000153 31 6 0.000000155 -0.000000346 -0.000000219 32 1 -0.000003188 0.000003207 0.000002925 33 1 -0.000002336 0.000000870 0.000001225 34 1 0.000000548 0.000000467 0.000000279 35 1 0.000000401 -0.000002011 -0.000001459 36 1 -0.000000795 -0.000003580 -0.000002142 37 1 -0.000001537 -0.000002267 -0.000001166 38 1 -0.000001499 -0.000001098 -0.000000414 39 1 0.000001313 0.000001844 0.000000896 40 1 0.000001335 0.000000641 0.000000061 41 1 0.000001610 0.000002151 0.000001019 42 1 0.000001597 0.000001598 0.000000683 43 1 0.000000286 -0.000000565 -0.000000460 44 1 -0.000001927 -0.000001014 -0.000000273 45 1 -0.000001818 -0.000000693 0.000000031 46 1 0.000002910 -0.000000341 -0.000000965 47 1 0.000002942 -0.000001949 -0.000002036 48 1 0.000002849 -0.000000833 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001479 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 0.000000055 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 107 DE= 5.91D-12 DEPred=-9.12D-12 R=-6.48D-01 Trust test=-6.48D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00248 0.00318 0.00364 0.00486 0.00852 Eigenvalues --- 0.00892 0.01057 0.01444 0.01575 0.01649 Eigenvalues --- 0.01810 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02245 0.02281 0.02305 0.02437 Eigenvalues --- 0.02492 0.02566 0.03148 0.03447 0.04522 Eigenvalues --- 0.04823 0.04841 0.05171 0.05531 0.05559 Eigenvalues --- 0.05647 0.06030 0.06304 0.06648 0.06881 Eigenvalues --- 0.07568 0.08431 0.08464 0.09464 0.12558 Eigenvalues --- 0.15053 0.15683 0.15795 0.15911 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16016 Eigenvalues --- 0.16029 0.16054 0.16152 0.16923 0.18424 Eigenvalues --- 0.19354 0.19483 0.21025 0.22055 0.22151 Eigenvalues --- 0.22692 0.22998 0.23456 0.23760 0.23958 Eigenvalues --- 0.24421 0.24683 0.24882 0.25008 0.25039 Eigenvalues --- 0.25106 0.25398 0.25848 0.25993 0.27419 Eigenvalues --- 0.28885 0.29642 0.30295 0.30401 0.30955 Eigenvalues --- 0.31667 0.33322 0.34429 0.34475 0.34555 Eigenvalues --- 0.34682 0.34781 0.35007 0.35083 0.35317 Eigenvalues --- 0.35361 0.35392 0.35416 0.35431 0.35513 Eigenvalues --- 0.35771 0.35938 0.36421 0.36588 0.37083 Eigenvalues --- 0.40329 0.41189 0.42066 0.42104 0.42316 Eigenvalues --- 0.43152 0.43882 0.45387 0.45886 0.46381 Eigenvalues --- 0.46655 0.46935 0.47055 0.47341 0.47478 Eigenvalues --- 0.47871 0.47904 0.49110 0.50895 0.52209 Eigenvalues --- 0.52880 0.53995 0.54702 0.55854 0.59354 Eigenvalues --- 0.64454 0.67551 1.27358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.21936366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48113674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.172956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700014 2 9 0 -2.025399 10.793230 2.825093 3 9 0 2.451676 9.492863 0.044069 4 8 0 1.048680 8.394974 4.494280 5 7 0 1.086018 11.149279 5.102095 6 7 0 2.097037 10.862113 5.947816 7 7 0 2.723916 12.460375 4.473072 8 7 0 -0.528069 7.361680 6.474254 9 7 0 3.815121 4.275747 11.919161 10 6 0 3.051918 11.675322 5.531691 11 6 0 1.478413 12.094223 4.228386 12 6 0 -0.145751 10.401601 5.140513 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387626 8.317736 4.367625 15 6 0 -1.372935 7.095173 3.442897 16 6 0 -1.517966 7.870657 5.795368 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017747 4.747215 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088963 6.423718 10.051641 22 6 0 0.858301 5.861493 10.892578 23 6 0 2.036639 5.325510 10.352123 24 6 0 2.254643 5.360300 8.967729 25 6 0 1.298008 5.921761 8.135585 26 6 0 0.055865 9.646919 2.763072 27 6 0 1.196461 9.331182 2.025188 28 6 0 1.340239 9.811712 0.731408 29 6 0 0.380232 10.610024 0.125279 30 6 0 -0.763061 10.931692 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018651 11.706880 6.015546 33 1 0 0.832294 12.479286 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950290 4.120625 36 1 0 -2.739346 7.102445 8.975455 37 1 0 -0.985496 6.858453 10.482490 38 1 0 0.698662 5.841882 11.965735 39 1 0 3.168179 4.945495 8.554068 40 1 0 1.458372 5.944508 7.063046 41 1 0 1.968580 8.716736 2.471415 42 1 0 0.527763 10.969067 -0.887535 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971806 11.058742 4.865906 45 1 0 -0.284881 10.075109 6.172404 46 1 0 -0.491633 6.482793 3.646402 47 1 0 -2.267363 6.486078 3.597056 48 1 0 -1.343680 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793551 0.000000 5 N 5.409637 3.872006 5.494758 2.820821 0.000000 6 N 5.900383 5.172100 6.070818 3.049360 1.349025 7 N 7.599711 5.296339 5.338193 4.397085 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339816 9 N 9.345937 12.621067 13.042051 8.930290 10.058123 10 C 7.183436 5.820902 5.936111 3.981189 2.079912 11 C 6.562086 3.992307 5.022232 3.733606 1.345459 12 C 4.052521 3.007926 5.791905 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403921 2.474092 14 C 2.853278 2.985672 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296607 9.523715 4.946846 5.864745 18 C 2.542175 6.307126 8.760775 4.033850 5.280171 19 C 8.185549 11.506148 12.151090 7.896967 9.060645 20 C 3.980606 7.581418 9.433486 4.692535 5.971660 21 C 4.701472 8.664030 10.771536 6.005360 6.943307 22 C 6.076017 9.885447 11.550577 6.884256 7.844885 23 C 6.760731 10.151468 11.126323 6.686703 7.898276 24 C 6.290504 9.250269 9.836087 5.538532 7.058405 25 C 4.973170 7.935841 8.919437 4.408861 6.047640 26 C 5.252980 2.376876 3.627205 2.355871 2.964681 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589399 1.356428 4.072390 3.682822 3.634040 32 H 7.972919 6.895237 6.558644 4.701458 3.121802 33 H 6.741797 3.376789 4.812259 4.220657 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783302 37 H 4.427795 8.671770 11.301102 6.508259 7.186864 38 H 6.778391 10.746520 12.590824 7.903382 8.684933 39 H 7.116038 9.694865 9.675330 5.733503 7.398544 40 H 4.910515 7.321681 7.927390 3.573680 5.574372 41 H 6.562863 4.515395 2.593793 2.245379 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379226 44 H 4.116279 2.312028 6.117379 3.363946 2.073312 45 H 3.467047 3.840519 6.736783 2.723479 2.044203 46 H 4.223235 4.648318 5.540794 2.597672 5.136548 47 H 3.519800 4.382469 6.628258 3.930017 5.937656 48 H 4.645538 3.479586 4.927684 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369995 0.000000 9 N 9.054777 11.118593 7.617959 0.000000 10 C 1.321463 1.358149 5.684385 9.804895 0.000000 11 C 2.203912 1.321067 5.609532 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338222 2.938146 9.937354 4.232990 14 C 4.594969 5.837582 2.467947 10.021574 5.686650 15 C 5.701330 6.828678 3.158155 10.330156 6.702249 16 C 4.694710 6.388079 1.303779 8.880655 5.952214 17 C 5.970715 7.986568 2.304867 7.760595 7.291196 18 C 5.179648 7.298706 1.376074 6.856899 6.481159 19 C 8.123500 10.249071 6.472281 1.163106 8.961520 20 C 5.543230 7.773829 2.454793 5.390104 6.759361 21 C 6.428011 8.687575 3.724284 4.831489 7.607524 22 C 7.140822 9.393393 4.867666 3.508739 8.206806 23 C 7.074995 9.270486 5.075587 2.592414 8.036633 24 C 6.278110 8.416248 4.238683 3.510313 7.233361 25 C 5.461856 7.628939 2.857962 4.833287 6.554383 26 C 3.973119 4.237704 4.397291 11.261237 4.555876 27 C 4.306018 4.256419 5.162085 11.415143 4.607958 28 C 5.374662 4.788530 6.517170 12.725477 5.426380 29 C 6.075599 5.274462 7.189313 13.820896 6.123892 30 C 5.844856 5.255012 6.664907 13.702742 6.084057 31 C 4.863499 4.757727 5.332414 12.488344 5.351298 32 H 2.100195 2.150191 6.305858 9.492936 1.081520 33 H 3.231397 2.149503 6.096891 12.160648 3.145877 34 H 3.215208 4.952795 1.886205 8.089020 4.320772 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833177 8.878407 3.348575 7.721184 8.143062 37 H 6.789299 9.014121 4.065518 5.637404 8.000834 38 H 7.960750 10.200300 5.828467 3.488161 8.997987 39 H 6.553340 8.563021 4.881171 3.491554 7.378269 40 H 5.082762 7.125033 2.510180 5.649857 6.142204 41 H 4.087115 4.311844 4.908375 10.601509 4.392282 42 H 7.013992 5.981905 8.265831 14.819538 6.933730 43 H 6.649466 5.951435 7.426411 14.619587 6.870469 44 H 3.259907 3.972060 4.056101 10.893673 4.124778 45 H 2.518601 4.198820 2.740976 9.136073 3.755719 46 H 5.583563 6.837736 2.961506 9.584244 6.563036 47 H 6.612393 7.834060 3.474203 10.542277 7.678920 48 H 6.031907 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157765 4.731227 4.782358 3.914766 4.693079 18 C 6.607502 4.329346 4.228257 3.662574 4.347081 19 C 10.255336 8.881937 8.854905 8.891193 9.230865 20 C 7.302621 5.296235 5.227620 4.916969 5.465816 21 C 8.277777 6.320282 6.464043 6.130405 6.765717 22 C 9.145650 7.396415 7.525146 7.324774 7.873888 23 C 9.144793 7.595420 7.558363 7.516197 7.905334 24 C 8.271011 6.769357 6.535612 6.570655 6.833218 25 C 7.307396 5.578877 5.286465 5.210647 5.525591 26 C 3.187489 2.502483 1.520228 2.534756 3.002505 27 C 3.545133 3.557046 2.528891 3.632023 3.689367 28 C 4.178253 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135894 5.141436 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590127 7.546891 33 H 1.080694 2.850100 3.517565 4.804600 5.818230 34 H 4.332347 2.655350 1.921439 2.481888 3.060529 35 H 4.873926 2.747861 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520443 6.464967 6.754700 6.299427 7.054219 38 H 9.978294 8.251529 8.485349 8.259160 8.860080 39 H 8.524737 7.239032 6.883379 7.046536 7.167070 40 H 6.771609 5.112242 4.579754 4.582271 4.737700 41 H 3.838571 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092044 5.430716 6.189910 6.113293 43 H 4.887064 5.048848 4.694347 5.099590 5.383622 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713260 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693799 0.000000 20 C 3.590370 2.535812 1.466908 4.227000 0.000000 21 C 4.717154 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520709 10.430581 7.315169 28 C 6.130312 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526248 12.819067 9.499193 30 C 5.863993 8.199380 7.934063 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739379 7.894308 6.994677 8.745359 7.059660 33 H 5.679145 7.568701 7.151863 11.172797 7.997380 34 H 2.424750 4.144300 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365424 5.085516 4.956762 9.801681 6.065374 45 H 2.553873 3.867060 3.481349 8.045469 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053756 47 H 2.703928 4.534199 4.422470 9.434042 5.598216 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970774 9.003456 8.954984 7.855412 6.654594 27 C 8.633053 9.528047 9.278424 8.067622 6.997958 28 C 10.019374 10.912647 10.638098 9.406816 8.363931 29 C 10.783226 11.777598 11.630052 10.452844 9.326689 30 C 10.267799 11.365238 11.381502 10.296987 9.078124 31 C 8.911553 10.035386 10.113937 9.080416 7.826877 32 H 7.815009 8.242682 7.965938 7.218461 6.735286 33 H 9.003811 9.957515 10.011650 9.117121 8.071571 34 H 5.037903 5.927019 5.773602 4.665953 3.477677 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961088 8.579662 7.317758 6.351722 42 H 11.861961 12.843972 12.667137 11.470249 10.367511 43 H 11.001596 12.151897 12.251217 11.212016 9.959663 44 H 7.011042 8.165872 8.486417 7.727042 6.498572 45 H 5.330996 6.429733 6.739303 6.040898 4.859004 46 H 6.418156 7.396986 7.259350 6.092499 4.865218 47 H 6.812561 7.961439 8.093348 7.110559 5.799014 48 H 7.820031 8.912542 8.891824 7.767228 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434303 6.219941 7.009738 7.080822 33 H 3.016673 3.475645 3.844184 3.842945 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273415 9.077515 10.450568 11.100059 10.459732 38 H 9.979004 10.546919 11.932363 12.768437 12.311772 39 H 8.082420 8.108525 9.392307 10.531098 10.517898 40 H 5.845053 6.076032 7.420165 8.429830 8.270191 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950040 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330424 3.686640 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005824 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948044 4.905859 0.000000 35 H 2.820244 7.100362 4.729301 3.486571 0.000000 36 H 7.826254 8.696690 8.495362 5.183615 5.218130 37 H 9.080006 8.276613 9.182608 5.566842 6.814243 38 H 10.967344 8.990289 10.795827 6.949296 8.936972 39 H 9.379732 7.272120 9.393689 4.964594 8.061615 40 H 7.076919 6.391965 7.492133 2.708625 5.603835 41 H 3.371056 5.069972 4.050958 3.173844 4.530288 42 H 3.392062 7.770662 4.605272 6.933632 6.069756 43 H 2.137511 7.887319 3.957579 6.553600 4.570694 44 H 2.790852 5.162017 2.696428 3.638414 2.573028 45 H 4.093715 4.605179 3.798233 2.549040 3.051994 46 H 4.262059 7.297027 6.143969 2.625828 3.063587 47 H 4.436293 8.521728 6.748877 3.875790 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325227 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738255 10.000980 7.256718 5.387822 42 H 11.086178 12.184604 13.839212 11.506480 9.451135 43 H 9.709743 11.110086 13.067572 11.484920 9.192095 44 H 5.972007 7.013461 8.967367 8.253109 6.073597 45 H 4.766364 5.423521 7.242255 6.626378 4.571000 46 H 5.816785 6.864192 8.428457 6.312107 3.970608 47 H 5.434137 7.013633 8.902083 7.516014 5.117371 48 H 6.732835 8.113102 9.909843 8.021465 5.636974 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540989 7.162562 6.063695 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929753 6.018901 4.919116 4.841879 48 H 3.562176 5.192652 4.591948 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756329882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212446014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2581 476. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000353 -0.000003243 -0.000002066 2 9 -0.000000456 -0.000001530 -0.000000910 3 9 0.000002428 0.000003099 0.000001469 4 8 0.000000726 0.000000846 0.000000473 5 7 -0.000002172 0.000000770 0.000001210 6 7 -0.000002454 0.000001517 0.000001493 7 7 -0.000002801 0.000002413 0.000002292 8 7 0.000000389 -0.000000978 -0.000000815 9 7 -0.000000041 0.000001675 0.000001152 10 6 -0.000002930 0.000002410 0.000002388 11 6 -0.000002586 0.000001154 0.000001442 12 6 -0.000001396 -0.000000278 0.000000110 13 6 0.000000038 -0.000000106 -0.000000127 14 6 0.000000894 -0.000001218 -0.000001142 15 6 0.000002465 -0.000001109 -0.000001378 16 6 0.000000527 -0.000001840 -0.000001193 17 6 -0.000000395 -0.000002889 -0.000001825 18 6 -0.000000034 -0.000001621 -0.000001052 19 6 -0.000000035 0.000001111 0.000000790 20 6 -0.000000087 -0.000000889 -0.000000674 21 6 -0.000000877 -0.000001446 -0.000000712 22 6 -0.000000970 -0.000000710 -0.000000262 23 6 0.000000011 0.000000398 0.000000311 24 6 0.000000752 0.000000953 0.000000420 25 6 0.000000709 0.000000328 -0.000000031 26 6 0.000000624 0.000000316 0.000000065 27 6 0.000001300 0.000001530 0.000000755 28 6 0.000001634 0.000002005 0.000000878 29 6 0.000001337 0.000001224 0.000000487 30 6 0.000000569 0.000000047 -0.000000068 31 6 0.000000282 -0.000000369 -0.000000351 32 1 -0.000003180 0.000003194 0.000002938 33 1 -0.000002357 0.000000948 0.000001168 34 1 0.000000587 0.000000515 0.000000133 35 1 0.000000433 -0.000002019 -0.000001450 36 1 -0.000000865 -0.000003535 -0.000002184 37 1 -0.000001511 -0.000002356 -0.000001163 38 1 -0.000001502 -0.000001150 -0.000000378 39 1 0.000001378 0.000001875 0.000000893 40 1 0.000001373 0.000000656 0.000000128 41 1 0.000001630 0.000002136 0.000001022 42 1 0.000001615 0.000001601 0.000000659 43 1 0.000000301 -0.000000563 -0.000000446 44 1 -0.000001930 -0.000001054 -0.000000177 45 1 -0.000001816 -0.000000738 -0.000000064 46 1 0.000002943 -0.000000337 -0.000000946 47 1 0.000002959 -0.000001919 -0.000002013 48 1 0.000002844 -0.000000823 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 108 DE= 2.73D-12 DEPred=-2.17D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00268 0.00296 0.00337 0.00427 0.00856 Eigenvalues --- 0.00897 0.01069 0.01451 0.01575 0.01650 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02243 0.02281 0.02306 0.02439 Eigenvalues --- 0.02492 0.02561 0.03148 0.03448 0.04525 Eigenvalues --- 0.04794 0.04839 0.05169 0.05533 0.05566 Eigenvalues --- 0.05646 0.06033 0.06272 0.06658 0.06894 Eigenvalues --- 0.07688 0.08423 0.08477 0.09465 0.12575 Eigenvalues --- 0.15134 0.15705 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16030 0.16057 0.16156 0.16961 0.18418 Eigenvalues --- 0.19391 0.19509 0.20934 0.22056 0.22146 Eigenvalues --- 0.22667 0.23001 0.23463 0.23758 0.23974 Eigenvalues --- 0.24442 0.24685 0.24895 0.25012 0.25037 Eigenvalues --- 0.25105 0.25393 0.25852 0.25994 0.27493 Eigenvalues --- 0.28879 0.29677 0.30310 0.30423 0.30968 Eigenvalues --- 0.31725 0.33322 0.34434 0.34475 0.34557 Eigenvalues --- 0.34676 0.34798 0.35009 0.35097 0.35317 Eigenvalues --- 0.35361 0.35392 0.35413 0.35431 0.35511 Eigenvalues --- 0.35777 0.35939 0.36433 0.36589 0.37089 Eigenvalues --- 0.40393 0.41194 0.42095 0.42117 0.42315 Eigenvalues --- 0.43162 0.43883 0.45387 0.45893 0.46387 Eigenvalues --- 0.46620 0.46928 0.47074 0.47352 0.47487 Eigenvalues --- 0.47873 0.47910 0.49153 0.50890 0.52210 Eigenvalues --- 0.52922 0.53991 0.54723 0.55890 0.59376 Eigenvalues --- 0.64527 0.67598 1.27359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.64034440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67926645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 -0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 -0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.886585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979332 6.700012 2 9 0 -2.025396 10.793245 2.825099 3 9 0 2.451655 9.492839 0.044054 4 8 0 1.048677 8.394976 4.494277 5 7 0 1.086031 11.149274 5.102096 6 7 0 2.097040 10.862108 5.947829 7 7 0 2.723950 12.460342 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815129 4.275769 11.919166 10 6 0 3.051933 11.675301 5.531702 11 6 0 1.478445 12.094200 4.228377 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317746 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201401 7.295542 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747232 11.215796 20 6 0 0.113349 6.455743 8.663743 21 6 0 -0.088991 6.423666 10.051637 22 6 0 0.858275 5.861446 10.892574 23 6 0 2.036643 5.325522 10.352126 24 6 0 2.254674 5.360367 8.967738 25 6 0 1.298036 5.921822 8.135593 26 6 0 0.055860 9.646920 2.763069 27 6 0 1.196450 9.331172 2.025181 28 6 0 1.340225 9.811698 0.731398 29 6 0 0.380220 10.610015 0.125272 30 6 0 -0.763068 10.931694 0.851017 31 6 0 -0.904336 10.449557 2.143189 32 1 0 4.018663 11.706854 6.015565 33 1 0 0.832337 12.479261 3.452380 34 1 0 0.863560 7.954281 5.347327 35 1 0 -2.244387 8.950304 4.120633 36 1 0 -2.739356 7.102429 8.975448 37 1 0 -0.985549 6.858353 10.482484 38 1 0 0.698614 5.841792 11.965728 39 1 0 3.168233 4.945608 8.554081 40 1 0 1.458422 5.944608 7.063058 41 1 0 1.968567 8.716722 2.471405 42 1 0 0.527748 10.969055 -0.887544 43 1 0 -1.546212 11.552204 0.428221 44 1 0 -0.971795 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491646 6.482802 3.646397 47 1 0 -2.267376 6.486091 3.597064 48 1 0 -1.343700 7.408184 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409652 3.872009 5.494770 2.820815 0.000000 6 N 5.900389 5.172104 6.070849 3.049363 1.349024 7 N 7.599727 5.296348 5.338200 4.397066 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339809 9 N 9.345939 12.621066 13.042054 8.930291 10.058106 10 C 7.183444 5.820910 5.936139 3.981183 2.079912 11 C 6.562105 3.992314 5.022228 3.733586 1.345459 12 C 4.052538 3.007924 5.791910 2.422979 1.441441 13 C 4.016767 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942639 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523714 4.946850 5.864757 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151093 7.896968 9.060630 20 C 3.980607 7.581420 9.433487 4.692538 5.971656 21 C 4.701471 8.664049 10.771556 6.005381 6.943343 22 C 6.076017 9.885462 11.550596 6.884274 7.844912 23 C 6.760733 10.151468 11.126325 6.686704 7.898264 24 C 6.290508 9.250253 9.836070 5.538514 7.058354 25 C 4.973174 7.935825 8.919418 4.408838 6.047587 26 C 5.252984 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575625 28 C 7.601593 4.083432 1.345136 4.031298 4.577852 29 C 7.845135 3.620721 2.354894 4.943828 5.055467 30 C 6.921914 2.347262 3.613300 4.794862 4.640924 31 C 5.589405 1.356428 4.072390 3.682822 3.634047 32 H 7.972923 6.895244 6.558682 4.701454 3.121802 33 H 6.741822 3.376798 4.812234 4.220633 2.134196 34 H 4.089757 4.771522 5.745774 0.977842 3.212105 35 H 2.856714 2.263360 6.242247 3.360396 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783317 37 H 4.427793 8.671805 11.301137 6.508295 7.186934 38 H 6.778389 10.746545 12.590854 7.903409 8.684981 39 H 7.116042 9.694838 9.675296 5.733469 7.398462 40 H 4.910522 7.321650 7.927349 3.573629 5.574280 41 H 6.562863 4.515394 2.593793 2.245380 3.690084 42 H 8.884020 4.509231 2.597788 5.988426 6.018301 43 H 7.362234 2.559426 4.513481 5.764925 5.379235 44 H 4.116302 2.312026 6.117382 3.363946 2.073313 45 H 3.467063 3.840515 6.736787 2.723479 2.044202 46 H 4.223227 4.648316 5.540778 2.597673 5.136545 47 H 3.519782 4.382472 6.628248 3.930018 5.937655 48 H 4.645528 3.479584 4.927676 3.331688 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369980 0.000000 9 N 9.054754 11.118556 7.617961 0.000000 10 C 1.321463 1.358149 5.684370 9.804858 0.000000 11 C 2.203912 1.321067 5.609522 11.213216 2.085665 12 C 2.427736 3.594303 3.341578 9.958141 3.464169 13 C 3.271245 4.338215 2.938145 9.937354 4.232990 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702249 16 C 4.694706 6.388075 1.303779 8.880657 5.952208 17 C 5.970719 7.986578 2.304866 7.760597 7.291200 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123478 10.249037 6.472283 1.163106 8.961485 20 C 5.543219 7.773816 2.454793 5.390106 6.759345 21 C 6.428043 8.687608 3.724289 4.831488 7.607554 22 C 7.140845 9.393414 4.867670 3.508739 8.206826 23 C 7.074974 9.270457 5.075589 2.592414 8.036603 24 C 6.278045 8.416170 4.238680 3.510313 7.233281 25 C 5.461790 7.628864 2.857958 4.833288 6.554306 26 C 3.973133 4.237705 4.397290 11.261238 4.555887 27 C 4.306041 4.256420 5.162084 11.415145 4.607976 28 C 5.374688 4.788538 6.517169 12.725479 5.426405 29 C 6.075622 5.274477 7.189312 13.820898 6.123917 30 C 5.844873 5.255027 6.664906 13.702742 6.084076 31 C 4.863511 4.757736 5.332415 12.488344 5.351311 32 H 2.100195 2.150191 6.305840 9.492890 1.081520 33 H 3.231397 2.149503 6.096883 12.160626 3.145877 34 H 3.215203 4.952774 1.886205 8.089022 4.320759 35 H 5.083465 6.093353 3.317979 10.926396 6.121088 36 H 6.833183 8.878422 3.348576 7.721189 8.143069 37 H 6.789367 9.014197 4.065528 5.637402 8.000905 38 H 7.960796 10.200350 5.828473 3.488160 8.998035 39 H 6.553242 8.562902 4.881166 3.491555 7.378148 40 H 5.082654 7.124914 2.510171 5.649857 6.142081 41 H 4.087139 4.311838 4.908374 10.601512 4.392298 42 H 7.014017 5.981922 8.265830 14.819540 6.933758 43 H 6.649481 5.951453 7.426411 14.619587 6.870488 44 H 3.259904 3.972065 4.056103 10.893669 4.124779 45 H 2.518595 4.198820 2.740973 9.136070 3.755715 46 H 5.583566 6.837721 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474205 10.542286 7.678917 48 H 6.031917 6.810612 4.159313 11.274614 6.882058 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808406 3.914122 2.553026 1.532970 0.000000 16 C 5.410381 2.952544 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782364 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255313 8.881934 8.854906 8.891195 9.230876 20 C 7.302614 5.296238 5.227622 4.916970 5.465820 21 C 8.277813 6.320316 6.464064 6.130412 6.765716 22 C 9.145675 7.396441 7.525164 7.324781 7.873890 23 C 9.144775 7.595418 7.558364 7.516200 7.905343 24 C 8.270949 6.769326 6.535595 6.570653 6.833234 25 C 7.307336 5.578844 5.286445 5.210644 5.525606 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804089 4.784899 4.700318 29 C 4.499374 5.047048 4.346427 5.135891 5.141428 30 C 4.216913 4.365987 3.844300 4.425987 4.669969 31 C 3.567983 3.092200 2.557179 3.118705 3.627763 32 H 3.129982 4.451030 5.157889 6.590125 7.546892 33 H 1.080694 2.850102 3.517553 4.804596 5.818218 34 H 4.332328 2.655348 1.921439 2.481889 3.060534 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684904 5.841263 4.953399 5.698792 37 H 8.520518 6.465028 6.754737 6.299440 7.054213 38 H 9.978344 8.251572 8.485376 8.259169 8.860078 39 H 8.524640 7.238980 6.883348 7.046530 7.167091 40 H 6.771507 5.112179 4.579713 4.582263 4.737725 41 H 3.838558 3.799115 2.721612 3.875423 3.839129 42 H 5.323760 6.092047 5.430716 6.189907 6.113285 43 H 4.887074 5.048848 4.694347 5.099589 5.383617 44 H 2.735374 1.090693 2.193076 2.816794 4.230338 45 H 3.311382 1.091217 2.181998 2.749839 4.184982 46 H 5.975597 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647957 9.046598 31 C 4.512833 6.827464 6.574172 11.411025 7.713875 32 H 6.739371 7.894307 6.994665 8.745316 7.059638 33 H 5.679147 7.568721 7.151868 11.172777 7.997377 34 H 2.424750 4.144303 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085536 4.956773 9.801679 6.065379 45 H 2.553874 3.867076 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521965 5.053763 47 H 2.703924 4.534185 4.422466 9.434050 5.598216 48 H 3.435145 5.727662 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003473 8.954985 7.855395 6.654575 27 C 8.633073 9.528066 9.278426 8.067604 6.997938 28 C 10.019395 10.912665 10.638100 9.406799 8.363912 29 C 10.783246 11.777616 11.630054 10.452827 9.326671 30 C 10.267819 11.365256 11.381503 10.296971 9.078107 31 C 8.911573 10.035402 10.113938 9.080400 7.826860 32 H 7.815035 8.242697 7.965900 7.218371 6.735201 33 H 9.003848 9.957542 10.011635 9.117065 8.071517 34 H 5.037923 5.927035 5.773604 4.665936 3.477655 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317740 6.351701 42 H 11.861981 12.843991 12.667139 11.470232 10.367493 43 H 11.001616 12.151913 12.251217 11.212000 9.959646 44 H 7.011077 8.165899 8.486417 7.727015 6.498544 45 H 5.331033 6.429761 6.739301 6.040867 4.858969 46 H 6.418157 7.396990 7.259363 6.092521 4.865239 47 H 6.812546 7.961430 8.093354 7.110580 5.799036 48 H 7.820032 8.912546 8.891834 7.767243 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525021 5.434327 6.219973 7.009769 7.080845 33 H 3.016657 3.475621 3.844162 3.842933 3.421603 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100073 36 H 7.271954 8.292411 9.588925 10.018010 9.196487 37 H 8.273451 9.077551 10.450605 11.100096 10.459768 38 H 9.979031 10.546947 11.932392 12.768466 12.311800 39 H 8.082389 8.108492 9.392274 10.531066 10.517868 40 H 5.845014 6.075990 7.420126 8.429793 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898443 4.950042 4.022318 45 H 3.452970 4.466232 5.684617 6.107066 5.411056 46 H 3.330417 3.686628 4.789000 5.494758 5.261222 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207448 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388427 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948031 4.905839 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826259 8.696692 8.495387 5.183620 5.218129 37 H 9.080043 8.276681 9.182684 5.566875 6.814255 38 H 10.967370 8.990334 10.795878 6.949320 8.936980 39 H 9.379702 7.271983 9.393599 4.964564 8.061607 40 H 7.076885 6.391834 7.492040 2.708574 5.603826 41 H 3.371056 5.069995 4.050930 3.173844 4.530286 42 H 3.392062 7.770697 4.605261 6.933632 6.069754 43 H 2.137511 7.887342 3.957583 6.553600 4.570694 44 H 2.790852 5.162017 2.696440 3.638414 2.573030 45 H 4.093714 4.605174 3.798238 2.549038 3.051988 46 H 4.262053 7.297024 6.143949 2.625833 3.063587 47 H 4.436293 8.521725 6.748870 3.875793 2.519325 48 H 3.083324 7.767561 5.618449 3.725690 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001009 7.256683 5.387777 42 H 11.086179 12.184640 13.839242 11.506448 9.451099 43 H 9.709747 11.110121 13.067599 11.484891 9.192063 44 H 5.972028 7.013523 8.967410 8.253062 6.073543 45 H 4.766381 5.423587 7.242300 6.626327 4.570935 46 H 5.816780 6.864187 8.428457 6.312135 3.970642 47 H 5.434120 7.013606 8.902065 7.516047 5.117411 48 H 6.732827 8.113100 9.909844 8.021485 5.636995 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946332 4.501833 0.000000 45 H 4.540994 7.162564 6.063694 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759947 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755604698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211720975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000030 -0.000010 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2650 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000210 -0.000003306 -0.000002190 2 9 -0.000000375 -0.000001547 -0.000000987 3 9 0.000002439 0.000003117 0.000001431 4 8 0.000000684 0.000000892 0.000000204 5 7 -0.000002099 0.000001021 0.000000780 6 7 -0.000002292 0.000001563 0.000001736 7 7 -0.000003147 0.000002605 0.000002357 8 7 0.000000301 -0.000000986 -0.000000696 9 7 -0.000000128 0.000001738 0.000001066 10 6 -0.000002768 0.000002101 0.000002330 11 6 -0.000002485 0.000001167 0.000001561 12 6 -0.000001658 -0.000000664 0.000000076 13 6 0.000000321 0.000000090 -0.000000144 14 6 0.000000780 -0.000001509 -0.000000969 15 6 0.000002581 -0.000000966 -0.000001227 16 6 0.000000431 -0.000001662 -0.000001327 17 6 -0.000000500 -0.000002808 -0.000001836 18 6 0.000000038 -0.000001655 -0.000001088 19 6 0.000000085 0.000001019 0.000000889 20 6 -0.000000033 -0.000000951 -0.000000500 21 6 -0.000000857 -0.000001360 -0.000000860 22 6 -0.000000686 -0.000000810 -0.000000337 23 6 -0.000000278 0.000000555 0.000000273 24 6 0.000000697 0.000000951 0.000000421 25 6 0.000000719 0.000000205 0.000000068 26 6 0.000000587 0.000000343 0.000000147 27 6 0.000001439 0.000001555 0.000000626 28 6 0.000001545 0.000001951 0.000001107 29 6 0.000001396 0.000001258 0.000000412 30 6 0.000000665 0.000000035 -0.000000163 31 6 0.000000092 -0.000000335 -0.000000149 32 1 -0.000003169 0.000003237 0.000002908 33 1 -0.000002318 0.000000864 0.000001229 34 1 0.000000541 0.000000444 0.000000327 35 1 0.000000381 -0.000002007 -0.000001458 36 1 -0.000000783 -0.000003594 -0.000002131 37 1 -0.000001541 -0.000002277 -0.000001156 38 1 -0.000001490 -0.000001122 -0.000000380 39 1 0.000001354 0.000001836 0.000000913 40 1 0.000001347 0.000000651 0.000000068 41 1 0.000001605 0.000002153 0.000001010 42 1 0.000001589 0.000001598 0.000000689 43 1 0.000000283 -0.000000563 -0.000000466 44 1 -0.000001930 -0.000001001 -0.000000304 45 1 -0.000001820 -0.000000684 0.000000041 46 1 0.000002891 -0.000000341 -0.000000974 47 1 0.000002927 -0.000001965 -0.000002043 48 1 0.000002848 -0.000000837 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000055 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 109 DE= 3.00D-11 DEPred=-1.89D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00255 0.00315 0.00355 0.00463 0.00854 Eigenvalues --- 0.00893 0.01061 0.01447 0.01578 0.01650 Eigenvalues --- 0.01811 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02194 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02245 0.02281 0.02307 0.02438 Eigenvalues --- 0.02492 0.02566 0.03148 0.03449 0.04523 Eigenvalues --- 0.04823 0.04839 0.05171 0.05531 0.05562 Eigenvalues --- 0.05647 0.06034 0.06305 0.06650 0.06888 Eigenvalues --- 0.07610 0.08423 0.08468 0.09465 0.12563 Eigenvalues --- 0.15069 0.15718 0.15796 0.15911 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16029 0.16060 0.16153 0.16923 0.18427 Eigenvalues --- 0.19365 0.19500 0.20998 0.22056 0.22168 Eigenvalues --- 0.22692 0.22999 0.23460 0.23758 0.23966 Eigenvalues --- 0.24428 0.24683 0.24886 0.25008 0.25039 Eigenvalues --- 0.25107 0.25389 0.25851 0.25995 0.27453 Eigenvalues --- 0.28908 0.29667 0.30298 0.30410 0.30970 Eigenvalues --- 0.31698 0.33324 0.34435 0.34475 0.34556 Eigenvalues --- 0.34682 0.34799 0.35007 0.35087 0.35318 Eigenvalues --- 0.35361 0.35392 0.35413 0.35431 0.35514 Eigenvalues --- 0.35772 0.35938 0.36426 0.36590 0.37090 Eigenvalues --- 0.40441 0.41203 0.42082 0.42122 0.42314 Eigenvalues --- 0.43161 0.43885 0.45387 0.45892 0.46400 Eigenvalues --- 0.46643 0.46930 0.47067 0.47346 0.47480 Eigenvalues --- 0.47885 0.47901 0.49118 0.50915 0.52216 Eigenvalues --- 0.52905 0.53990 0.54728 0.55865 0.59382 Eigenvalues --- 0.64492 0.67549 1.27379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.97750891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55165742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 -0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.691974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979337 6.700013 2 9 0 -2.025398 10.793234 2.825094 3 9 0 2.451672 9.492859 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097038 10.862112 5.947818 7 7 0 2.723922 12.460369 4.473071 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815123 4.275752 11.919162 10 6 0 3.051921 11.675318 5.531692 11 6 0 1.478419 12.094219 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095176 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295549 8.057925 18 6 0 -0.887281 7.037198 7.762375 19 6 0 3.017748 4.747218 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051640 22 6 0 0.858297 5.861485 10.892577 23 6 0 2.036640 5.325512 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018654 11.706875 6.015548 33 1 0 0.832301 12.479282 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102440 8.975453 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698653 5.841866 11.965734 39 1 0 3.168189 4.945515 8.554070 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971804 11.058745 4.865906 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597057 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409641 3.872006 5.494760 2.820821 0.000000 6 N 5.900386 5.172101 6.070823 3.049360 1.349025 7 N 7.599716 5.296340 5.338194 4.397082 2.190286 8 N 2.553981 5.228184 7.400546 2.733885 4.339815 9 N 9.345938 12.621067 13.042051 8.930291 10.058120 10 C 7.183439 5.820903 5.936115 3.981188 2.079912 11 C 6.562090 3.992308 5.022232 3.733602 1.345459 12 C 4.052525 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760774 4.033850 5.280172 19 C 8.185550 11.506148 12.151090 7.896968 9.060642 20 C 3.980606 7.581419 9.433486 4.692536 5.971660 21 C 4.701471 8.664034 10.771540 6.005363 6.943313 22 C 6.076017 9.885450 11.550580 6.884259 7.844890 23 C 6.760732 10.151468 11.126323 6.686703 7.898274 24 C 6.290505 9.250266 9.836084 5.538529 7.058396 25 C 4.973170 7.935839 8.919433 4.408857 6.047631 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972921 6.895238 6.558650 4.701457 3.121802 33 H 6.741803 3.376791 4.812255 4.220653 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212112 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671776 11.301108 6.508265 7.186876 38 H 6.778390 10.746525 12.590829 7.903386 8.684942 39 H 7.116039 9.694861 9.675324 5.733497 7.398529 40 H 4.910516 7.321676 7.927382 3.573671 5.574356 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116285 2.312027 6.117379 3.363946 2.073313 45 H 3.467051 3.840518 6.736783 2.723479 2.044203 46 H 4.223232 4.648318 5.540791 2.597672 5.136548 47 H 3.519795 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479585 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054773 11.118586 7.617960 0.000000 10 C 1.321463 1.358149 5.684382 9.804888 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341578 9.958145 3.464169 13 C 3.271241 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158157 10.330159 6.702249 16 C 4.694710 6.388078 1.303779 8.880656 5.952213 17 C 5.970717 7.986571 2.304866 7.760595 7.291198 18 C 5.179647 7.298706 1.376074 6.856900 6.481158 19 C 8.123496 10.249065 6.472282 1.163106 8.961513 20 C 5.543228 7.773827 2.454793 5.390105 6.759358 21 C 6.428017 8.687581 3.724284 4.831489 7.607530 22 C 7.140826 9.393397 4.867667 3.508739 8.206810 23 C 7.074991 9.270480 5.075588 2.592414 8.036628 24 C 6.278098 8.416234 4.238682 3.510313 7.233346 25 C 5.461844 7.628925 2.857962 4.833287 6.554369 26 C 3.973122 4.237704 4.397291 11.261237 4.555878 27 C 4.306022 4.256419 5.162085 11.415143 4.607960 28 C 5.374666 4.788531 6.517170 12.725477 5.426384 29 C 6.075602 5.274464 7.189313 13.820897 6.123896 30 C 5.844859 5.255014 6.664907 13.702742 6.084059 31 C 4.863501 4.757728 5.332415 12.488344 5.351299 32 H 2.100195 2.150191 6.305854 9.492927 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952791 1.886205 8.089021 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833180 8.878411 3.348575 7.721184 8.143065 37 H 6.789311 9.014135 4.065519 5.637404 8.000847 38 H 7.960758 10.200309 5.828468 3.488161 8.997995 39 H 6.553322 8.563000 4.881170 3.491554 7.378247 40 H 5.082743 7.125012 2.510179 5.649857 6.142182 41 H 4.087119 4.311843 4.908375 10.601509 4.392284 42 H 7.013996 5.981908 8.265830 14.819538 6.933734 43 H 6.649468 5.951438 7.426411 14.619587 6.870472 44 H 3.259907 3.972061 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961508 9.584247 6.563034 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693077 18 C 6.607502 4.329347 4.228258 3.662574 4.347081 19 C 10.255331 8.881937 8.854906 8.891193 9.230868 20 C 7.302620 5.296235 5.227621 4.916969 5.465816 21 C 8.277783 6.320288 6.464046 6.130406 6.765717 22 C 9.145654 7.396420 7.525149 7.324775 7.873889 23 C 9.144790 7.595420 7.558363 7.516197 7.905335 24 C 8.271000 6.769351 6.535609 6.570654 6.833221 25 C 7.307385 5.578871 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784902 4.700325 29 C 4.499371 5.047046 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590127 7.546891 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332344 2.655350 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077257 5.684892 5.841258 4.953400 5.698798 37 H 8.520456 6.464977 6.754706 6.299429 7.054218 38 H 9.978303 8.251537 8.485354 8.259162 8.860080 39 H 8.524720 7.239023 6.883374 7.046535 7.167074 40 H 6.771591 5.112231 4.579747 4.582269 4.737705 41 H 3.838569 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887065 5.048848 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713260 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046597 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739377 7.894310 6.994676 8.745351 7.059656 33 H 5.679146 7.568705 7.151864 11.172793 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637666 13.546557 9.826081 44 H 3.365426 5.085521 4.956764 9.801681 6.065375 45 H 2.553873 3.867064 3.481351 8.045468 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534196 4.422469 9.434045 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855409 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997954 28 C 10.019378 10.912650 10.638098 9.406813 8.363928 29 C 10.783230 11.777601 11.630052 10.452841 9.326686 30 C 10.267802 11.365241 11.381502 10.296984 9.078121 31 C 8.911557 10.035389 10.113937 9.080414 7.826875 32 H 7.815014 8.242685 7.965931 7.218445 6.735271 33 H 9.003817 9.957520 10.011648 9.117111 8.071561 34 H 5.037907 5.927022 5.773603 4.665950 3.477673 35 H 6.797526 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579662 7.317755 6.351718 42 H 11.861965 12.843975 12.667137 11.470246 10.367508 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486417 7.727037 6.498567 45 H 5.331003 6.429738 6.739302 6.040893 4.858998 46 H 6.418156 7.396987 7.259352 6.092504 4.865222 47 H 6.812558 7.961438 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009743 7.080825 33 H 3.016671 3.475642 3.844181 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273421 9.077521 10.450575 11.100066 10.459738 38 H 9.979008 10.546924 11.932368 12.768442 12.311777 39 H 8.082415 8.108520 9.392301 10.531092 10.517893 40 H 5.845046 6.076024 7.420158 8.429823 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948041 4.905855 0.000000 35 H 2.820245 7.100361 4.729302 3.486571 0.000000 36 H 7.826255 8.696692 8.495367 5.183616 5.218130 37 H 9.080013 8.276626 9.182622 5.566848 6.814245 38 H 10.967349 8.990297 10.795836 6.949300 8.936974 39 H 9.379726 7.272095 9.393673 4.964589 8.061614 40 H 7.076913 6.391942 7.492117 2.708616 5.603834 41 H 3.371056 5.069975 4.050954 3.173844 4.530288 42 H 3.392062 7.770667 4.605271 6.933632 6.069756 43 H 2.137511 7.887323 3.957580 6.553600 4.570694 44 H 2.790852 5.162018 2.696430 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297026 6.143966 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738261 10.000985 7.256712 5.387814 42 H 11.086178 12.184610 13.839217 11.506474 9.451129 43 H 9.709745 11.110092 13.067577 11.484915 9.192090 44 H 5.972013 7.013472 8.967375 8.253101 6.073588 45 H 4.766368 5.423533 7.242263 6.626369 4.570989 46 H 5.816783 6.864191 8.428457 6.312113 3.970614 47 H 5.434133 7.013628 8.902080 7.516021 5.117378 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756084034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212200195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000269 -0.000003270 -0.000002065 2 9 -0.000000486 -0.000001527 -0.000000891 3 9 0.000002387 0.000003114 0.000001494 4 8 0.000000722 0.000000839 0.000000462 5 7 -0.000002295 0.000000652 0.000001175 6 7 -0.000002391 0.000001484 0.000001543 7 7 -0.000002817 0.000002281 0.000002395 8 7 0.000000465 -0.000000986 -0.000000889 9 7 -0.000000055 0.000001680 0.000001140 10 6 -0.000002901 0.000002569 0.000002269 11 6 -0.000002429 0.000001308 0.000001451 12 6 -0.000001432 -0.000000290 0.000000130 13 6 0.000000089 -0.000000143 -0.000000091 14 6 0.000000877 -0.000001225 -0.000001116 15 6 0.000002462 -0.000001109 -0.000001376 16 6 0.000000420 -0.000001794 -0.000001244 17 6 -0.000000497 -0.000002868 -0.000001799 18 6 -0.000000078 -0.000001617 -0.000001014 19 6 -0.000000095 0.000001153 0.000000738 20 6 -0.000000067 -0.000000905 -0.000000625 21 6 -0.000000888 -0.000001445 -0.000000673 22 6 -0.000000927 -0.000000735 -0.000000277 23 6 0.000000040 0.000000379 0.000000326 24 6 0.000000765 0.000000940 0.000000484 25 6 0.000000752 0.000000310 -0.000000046 26 6 0.000000618 0.000000343 0.000000066 27 6 0.000001314 0.000001534 0.000000727 28 6 0.000001685 0.000001991 0.000000839 29 6 0.000001315 0.000001227 0.000000513 30 6 0.000000584 0.000000043 -0.000000089 31 6 0.000000300 -0.000000364 -0.000000378 32 1 -0.000003234 0.000003176 0.000002925 33 1 -0.000002394 0.000000934 0.000001143 34 1 0.000000587 0.000000527 0.000000135 35 1 0.000000438 -0.000002023 -0.000001452 36 1 -0.000000851 -0.000003537 -0.000002186 37 1 -0.000001505 -0.000002345 -0.000001168 38 1 -0.000001500 -0.000001142 -0.000000381 39 1 0.000001370 0.000001872 0.000000892 40 1 0.000001368 0.000000655 0.000000104 41 1 0.000001632 0.000002135 0.000001033 42 1 0.000001618 0.000001599 0.000000660 43 1 0.000000301 -0.000000565 -0.000000443 44 1 -0.000001930 -0.000001045 -0.000000188 45 1 -0.000001823 -0.000000734 -0.000000042 46 1 0.000002946 -0.000000339 -0.000000947 47 1 0.000002963 -0.000001915 -0.000002014 48 1 0.000002845 -0.000000823 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000031 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 110 DE= -7.59D-11 DEPred=-1.69D-11 R= 4.49D+00 Trust test= 4.49D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00271 0.00295 0.00337 0.00429 0.00857 Eigenvalues --- 0.00899 0.01069 0.01449 0.01580 0.01651 Eigenvalues --- 0.01811 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02308 0.02439 Eigenvalues --- 0.02492 0.02562 0.03148 0.03448 0.04525 Eigenvalues --- 0.04803 0.04841 0.05169 0.05531 0.05568 Eigenvalues --- 0.05647 0.06036 0.06282 0.06666 0.06895 Eigenvalues --- 0.07689 0.08423 0.08471 0.09470 0.12575 Eigenvalues --- 0.15129 0.15717 0.15806 0.15920 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16028 0.16060 0.16155 0.16942 0.18428 Eigenvalues --- 0.19384 0.19516 0.20946 0.22056 0.22153 Eigenvalues --- 0.22666 0.22997 0.23465 0.23757 0.23968 Eigenvalues --- 0.24442 0.24685 0.24888 0.25011 0.25038 Eigenvalues --- 0.25104 0.25392 0.25852 0.25997 0.27484 Eigenvalues --- 0.28914 0.29700 0.30304 0.30420 0.30974 Eigenvalues --- 0.31745 0.33324 0.34436 0.34475 0.34557 Eigenvalues --- 0.34679 0.34807 0.35011 0.35096 0.35316 Eigenvalues --- 0.35361 0.35392 0.35415 0.35431 0.35513 Eigenvalues --- 0.35779 0.35940 0.36459 0.36592 0.37084 Eigenvalues --- 0.40406 0.41210 0.42098 0.42129 0.42318 Eigenvalues --- 0.43159 0.43884 0.45387 0.45895 0.46383 Eigenvalues --- 0.46587 0.46927 0.47076 0.47349 0.47491 Eigenvalues --- 0.47878 0.47923 0.49158 0.50919 0.52230 Eigenvalues --- 0.52928 0.53990 0.54746 0.55887 0.59368 Eigenvalues --- 0.64510 0.67617 1.27398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.23227116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70992363D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.144929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979333 6.700013 2 9 0 -2.025396 10.793244 2.825098 3 9 0 2.451657 9.492840 0.044056 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086030 11.149275 5.102096 6 7 0 2.097040 10.862108 5.947827 7 7 0 2.723948 12.460344 4.473068 8 7 0 -0.528070 7.361690 6.474257 9 7 0 3.815129 4.275767 11.919166 10 6 0 3.051932 11.675302 5.531700 11 6 0 1.478443 12.094202 4.228377 12 6 0 -0.145745 10.401607 5.140511 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387630 8.317745 4.367629 15 6 0 -1.372948 7.095184 3.442899 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201400 7.295542 8.057923 18 6 0 -0.887284 7.037198 7.762376 19 6 0 3.017753 4.747231 11.215795 20 6 0 0.113349 6.455743 8.663744 21 6 0 -0.088990 6.423668 10.051638 22 6 0 0.858277 5.861448 10.892575 23 6 0 2.036643 5.325521 10.352126 24 6 0 2.254673 5.360364 8.967738 25 6 0 1.298035 5.921819 8.135593 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331173 2.025181 28 6 0 1.340226 9.811699 0.731399 29 6 0 0.380221 10.610016 0.125273 30 6 0 -0.763067 10.931694 0.851017 31 6 0 -0.904336 10.449557 2.143189 32 1 0 4.018662 11.706855 6.015562 33 1 0 0.832334 12.479263 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950303 4.120633 36 1 0 -2.739355 7.102430 8.975449 37 1 0 -0.985546 6.858357 10.482485 38 1 0 0.698616 5.841795 11.965728 39 1 0 3.168231 4.945603 8.554080 40 1 0 1.458420 5.944604 7.063058 41 1 0 1.968568 8.716723 2.471406 42 1 0 0.527750 10.969055 -0.887543 43 1 0 -1.546211 11.552204 0.428220 44 1 0 -0.971796 11.058754 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491646 6.482801 3.646397 47 1 0 -2.267376 6.486090 3.597063 48 1 0 -1.343699 7.408183 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793552 0.000000 5 N 5.409652 3.872009 5.494769 2.820816 0.000000 6 N 5.900389 5.172104 6.070846 3.049363 1.349025 7 N 7.599726 5.296347 5.338199 4.397068 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339809 9 N 9.345939 12.621066 13.042053 8.930291 10.058107 10 C 7.183444 5.820909 5.936136 3.981183 2.079912 11 C 6.562104 3.992314 5.022228 3.733588 1.345459 12 C 4.052537 3.007924 5.791909 2.422979 1.441441 13 C 4.016766 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805656 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296615 9.523714 4.946850 5.864756 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060631 20 C 3.980607 7.581420 9.433486 4.692537 5.971657 21 C 4.701471 8.664049 10.771555 6.005380 6.943341 22 C 6.076017 9.885462 11.550595 6.884273 7.844911 23 C 6.760733 10.151468 11.126325 6.686704 7.898265 24 C 6.290508 9.250254 9.836070 5.538514 7.058357 25 C 4.973173 7.935826 8.919418 4.408839 6.047590 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031298 4.577851 29 C 7.845135 3.620721 2.354894 4.943828 5.055466 30 C 6.921914 2.347262 3.613300 4.794862 4.640924 31 C 5.589405 1.356428 4.072390 3.682822 3.634046 32 H 7.972923 6.895244 6.558678 4.701454 3.121802 33 H 6.741821 3.376798 4.812236 4.220635 2.134196 34 H 4.089756 4.771522 5.745773 0.977842 3.212105 35 H 2.856714 2.263360 6.242247 3.360396 4.109796 36 H 2.452020 7.208236 10.603323 6.008390 6.783317 37 H 4.427793 8.671804 11.301136 6.508293 7.186931 38 H 6.778389 10.746544 12.590852 7.903407 8.684980 39 H 7.116042 9.694839 9.675297 5.733470 7.398466 40 H 4.910522 7.321652 7.927350 3.573631 5.574284 41 H 6.562863 4.515394 2.593793 2.245380 3.690083 42 H 8.884020 4.509231 2.597788 5.988426 6.018300 43 H 7.362234 2.559426 4.513481 5.764925 5.379234 44 H 4.116301 2.312026 6.117381 3.363946 2.073313 45 H 3.467062 3.840515 6.736787 2.723479 2.044202 46 H 4.223227 4.648316 5.540779 2.597673 5.136545 47 H 3.519783 4.382472 6.628248 3.930018 5.937655 48 H 4.645529 3.479584 4.927676 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406955 6.369981 0.000000 9 N 9.054755 11.118559 7.617961 0.000000 10 C 1.321463 1.358149 5.684371 9.804861 0.000000 11 C 2.203912 1.321067 5.609522 11.213218 2.085665 12 C 2.427736 3.594304 3.341578 9.958142 3.464169 13 C 3.271245 4.338216 2.938145 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701333 6.828671 3.158160 10.330167 6.702248 16 C 4.694706 6.388076 1.303779 8.880657 5.952208 17 C 5.970719 7.986578 2.304866 7.760597 7.291200 18 C 5.179643 7.298702 1.376074 6.856901 6.481152 19 C 8.123479 10.249039 6.472283 1.163106 8.961488 20 C 5.543220 7.773817 2.454793 5.390106 6.759346 21 C 6.428043 8.687607 3.724289 4.831488 7.607554 22 C 7.140845 9.393414 4.867670 3.508739 8.206826 23 C 7.074976 9.270459 5.075589 2.592414 8.036605 24 C 6.278048 8.416175 4.238680 3.510313 7.233285 25 C 5.461793 7.628868 2.857958 4.833288 6.554310 26 C 3.973132 4.237705 4.397290 11.261238 4.555886 27 C 4.306039 4.256419 5.162084 11.415145 4.607974 28 C 5.374686 4.788537 6.517169 12.725479 5.426402 29 C 6.075620 5.274475 7.189313 13.820897 6.123915 30 C 5.844872 5.255025 6.664906 13.702742 6.084075 31 C 4.863510 4.757735 5.332415 12.488344 5.351310 32 H 2.100195 2.150191 6.305841 9.492893 1.081520 33 H 3.231397 2.149503 6.096884 12.160627 3.145877 34 H 3.215203 4.952775 1.886205 8.089022 4.320760 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833183 8.878421 3.348576 7.721188 8.143069 37 H 6.789365 9.014194 4.065528 5.637402 8.000903 38 H 7.960795 10.200349 5.828473 3.488160 8.998034 39 H 6.553246 8.562908 4.881166 3.491555 7.378154 40 H 5.082658 7.124919 2.510171 5.649857 6.142086 41 H 4.087137 4.311838 4.908374 10.601511 4.392296 42 H 7.014014 5.981921 8.265830 14.819539 6.933755 43 H 6.649479 5.951451 7.426411 14.619587 6.870487 44 H 3.259905 3.972065 4.056103 10.893670 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583566 6.837723 2.961514 9.584258 6.563031 47 H 6.612393 7.834054 3.474205 10.542285 7.678917 48 H 6.031916 6.810612 4.159313 11.274613 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410381 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731242 4.782363 3.914766 4.693072 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255314 8.881934 8.854906 8.891195 9.230875 20 C 7.302615 5.296238 5.227622 4.916970 5.465819 21 C 8.277811 6.320315 6.464063 6.130412 6.765716 22 C 9.145674 7.396441 7.525163 7.324781 7.873889 23 C 9.144776 7.595419 7.558364 7.516200 7.905342 24 C 8.270952 6.769327 6.535595 6.570653 6.833233 25 C 7.307339 5.578845 5.286446 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545126 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499374 5.047048 4.346427 5.135892 5.141429 30 C 4.216912 4.365987 3.844300 4.425987 4.669970 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850102 3.517554 4.804597 5.818219 34 H 4.332330 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077270 5.684903 5.841263 4.953399 5.698792 37 H 8.520515 6.465026 6.754736 6.299440 7.054214 38 H 9.978343 8.251570 8.485375 8.259169 8.860078 39 H 8.524644 7.238982 6.883349 7.046530 7.167089 40 H 6.771511 5.112181 4.579714 4.582263 4.737723 41 H 3.838559 3.799115 2.721612 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887073 5.048848 4.694347 5.099589 5.383618 44 H 2.735373 1.090693 2.193076 2.816794 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512833 6.827464 6.574172 11.411025 7.713875 32 H 6.739372 7.894308 6.994666 8.745319 7.059640 33 H 5.679147 7.568720 7.151868 11.172779 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365432 5.085535 4.956772 9.801679 6.065379 45 H 2.553874 3.867075 3.481357 8.045466 4.411941 46 H 2.756372 4.800559 4.171950 8.521964 5.053762 47 H 2.703925 4.534185 4.422466 9.434050 5.598216 48 H 3.435145 5.727663 5.398548 10.192760 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954985 7.855396 6.654576 27 C 8.633072 9.528065 9.278425 8.067605 6.997938 28 C 10.019394 10.912664 10.638100 9.406799 8.363912 29 C 10.783245 11.777615 11.630053 10.452827 9.326671 30 C 10.267818 11.365255 11.381503 10.296971 9.078107 31 C 8.911573 10.035402 10.113938 9.080401 7.826861 32 H 7.815035 8.242698 7.965902 7.218375 6.735205 33 H 9.003847 9.957542 10.011636 9.117068 8.071520 34 H 5.037922 5.927035 5.773604 4.665937 3.477656 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182393 8.961106 8.579664 7.317740 6.351702 42 H 11.861981 12.843990 12.667138 11.470233 10.367493 43 H 11.001615 12.151913 12.251217 11.212001 9.959647 44 H 7.011076 8.165898 8.486417 7.727016 6.498545 45 H 5.331032 6.429760 6.739302 6.040869 4.858971 46 H 6.418156 7.396990 7.259362 6.092520 4.865238 47 H 6.812547 7.961430 8.093354 7.110579 5.799035 48 H 7.820032 8.912546 8.891833 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525019 5.434324 6.219969 7.009766 7.080843 33 H 3.016659 3.475623 3.844164 3.842934 3.421603 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100073 36 H 7.271954 8.292411 9.588925 10.018010 9.196487 37 H 8.273450 9.077549 10.450603 11.100094 10.459767 38 H 9.979030 10.546946 11.932391 12.768465 12.311799 39 H 8.082390 8.108493 9.392275 10.531067 10.517869 40 H 5.845016 6.075991 7.420127 8.429794 8.270158 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466232 5.684616 6.107066 5.411056 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388426 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948032 4.905840 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826259 8.696692 8.495385 5.183620 5.218129 37 H 9.080042 8.276680 9.182681 5.566873 6.814255 38 H 10.967370 8.990334 10.795876 6.949319 8.936980 39 H 9.379703 7.271990 9.393604 4.964565 8.061607 40 H 7.076886 6.391840 7.492045 2.708576 5.603826 41 H 3.371056 5.069992 4.050932 3.173844 4.530286 42 H 3.392062 7.770694 4.605262 6.933632 6.069755 43 H 2.137511 7.887340 3.957583 6.553600 4.570694 44 H 2.790852 5.162017 2.696439 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051989 46 H 4.262054 7.297024 6.143950 2.625833 3.063587 47 H 4.436293 8.521725 6.748870 3.875793 2.519325 48 H 3.083324 7.767560 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738289 10.001007 7.256684 5.387778 42 H 11.086179 12.184639 13.839240 11.506449 9.451100 43 H 9.709748 11.110120 13.067598 11.484892 9.192064 44 H 5.972027 7.013521 8.967409 8.253064 6.073545 45 H 4.766381 5.423585 7.242298 6.626329 4.570938 46 H 5.816780 6.864187 8.428457 6.312133 3.970640 47 H 5.434121 7.013608 8.902066 7.516045 5.117409 48 H 6.732827 8.113100 9.909844 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919120 4.841876 48 H 3.562173 5.192644 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755609459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211725730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000003297 -0.000002181 2 9 -0.000000390 -0.000001549 -0.000000967 3 9 0.000002425 0.000003119 0.000001445 4 8 0.000000688 0.000000891 0.000000238 5 7 -0.000002052 0.000001011 0.000000804 6 7 -0.000002310 0.000001503 0.000001740 7 7 -0.000003166 0.000002547 0.000002318 8 7 0.000000349 -0.000001009 -0.000000671 9 7 -0.000000092 0.000001715 0.000001101 10 6 -0.000002810 0.000002163 0.000002348 11 6 -0.000002504 0.000001223 0.000001516 12 6 -0.000001631 -0.000000592 0.000000093 13 6 0.000000292 0.000000043 -0.000000138 14 6 0.000000805 -0.000001464 -0.000000996 15 6 0.000002557 -0.000000997 -0.000001262 16 6 0.000000397 -0.000001675 -0.000001285 17 6 -0.000000447 -0.000002827 -0.000001850 18 6 0.000000019 -0.000001646 -0.000001083 19 6 0.000000059 0.000001039 0.000000865 20 6 -0.000000047 -0.000000935 -0.000000545 21 6 -0.000000855 -0.000001370 -0.000000836 22 6 -0.000000748 -0.000000783 -0.000000312 23 6 -0.000000245 0.000000537 0.000000273 24 6 0.000000703 0.000000952 0.000000389 25 6 0.000000717 0.000000217 0.000000054 26 6 0.000000590 0.000000349 0.000000133 27 6 0.000001418 0.000001554 0.000000640 28 6 0.000001575 0.000001958 0.000001057 29 6 0.000001384 0.000001252 0.000000433 30 6 0.000000654 0.000000038 -0.000000159 31 6 0.000000128 -0.000000346 -0.000000177 32 1 -0.000003154 0.000003223 0.000002929 33 1 -0.000002314 0.000000861 0.000001239 34 1 0.000000544 0.000000452 0.000000306 35 1 0.000000389 -0.000002007 -0.000001459 36 1 -0.000000795 -0.000003586 -0.000002138 37 1 -0.000001539 -0.000002283 -0.000001157 38 1 -0.000001490 -0.000001121 -0.000000382 39 1 0.000001355 0.000001837 0.000000910 40 1 0.000001349 0.000000647 0.000000082 41 1 0.000001606 0.000002152 0.000001013 42 1 0.000001593 0.000001598 0.000000683 43 1 0.000000284 -0.000000562 -0.000000463 44 1 -0.000001927 -0.000001014 -0.000000283 45 1 -0.000001818 -0.000000687 0.000000024 46 1 0.000002900 -0.000000339 -0.000000968 47 1 0.000002935 -0.000001954 -0.000002038 48 1 0.000002848 -0.000000834 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003586 RMS 0.000001480 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 0.000000047 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 111 DE= 1.50D-11 DEPred=-1.14D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00259 0.00315 0.00357 0.00463 0.00854 Eigenvalues --- 0.00894 0.01063 0.01447 0.01581 0.01650 Eigenvalues --- 0.01811 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02245 0.02281 0.02308 0.02439 Eigenvalues --- 0.02492 0.02567 0.03148 0.03449 0.04525 Eigenvalues --- 0.04836 0.04841 0.05173 0.05530 0.05565 Eigenvalues --- 0.05647 0.06032 0.06310 0.06695 0.06886 Eigenvalues --- 0.07615 0.08421 0.08464 0.09469 0.12554 Eigenvalues --- 0.15009 0.15720 0.15795 0.15914 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16061 0.16151 0.16908 0.18424 Eigenvalues --- 0.19360 0.19506 0.20971 0.22056 0.22166 Eigenvalues --- 0.22688 0.22998 0.23466 0.23762 0.23969 Eigenvalues --- 0.24432 0.24684 0.24879 0.25008 0.25039 Eigenvalues --- 0.25107 0.25384 0.25850 0.25991 0.27459 Eigenvalues --- 0.28925 0.29688 0.30299 0.30414 0.30977 Eigenvalues --- 0.31697 0.33326 0.34435 0.34473 0.34556 Eigenvalues --- 0.34684 0.34810 0.35007 0.35090 0.35318 Eigenvalues --- 0.35361 0.35392 0.35412 0.35431 0.35515 Eigenvalues --- 0.35772 0.35938 0.36449 0.36595 0.37097 Eigenvalues --- 0.40439 0.41212 0.42076 0.42135 0.42316 Eigenvalues --- 0.43157 0.43889 0.45387 0.45885 0.46401 Eigenvalues --- 0.46620 0.46927 0.47077 0.47346 0.47477 Eigenvalues --- 0.47885 0.47910 0.49114 0.50935 0.52238 Eigenvalues --- 0.52918 0.53986 0.54745 0.55868 0.59379 Eigenvalues --- 0.64473 0.67573 1.27384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.75791626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.59212180D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.340816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979337 6.700013 2 9 0 -2.025398 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862112 5.947817 7 7 0 2.723923 12.460368 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815123 4.275752 11.919163 10 6 0 3.051922 11.675317 5.531691 11 6 0 1.478420 12.094218 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095176 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201397 7.295549 8.057925 18 6 0 -0.887282 7.037198 7.762376 19 6 0 3.017748 4.747219 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088969 6.423706 10.051640 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036640 5.325512 10.352124 24 6 0 2.254650 5.360315 8.967732 25 6 0 1.298014 5.921774 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706874 6.015547 33 1 0 0.832302 12.479282 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739349 7.102439 8.975453 37 1 0 -0.985508 6.858431 10.482489 38 1 0 0.698651 5.841862 11.965734 39 1 0 3.168191 4.945520 8.554071 40 1 0 1.458383 5.944530 7.063049 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887536 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971804 11.058745 4.865906 45 1 0 -0.284880 10.075111 6.172404 46 1 0 -0.491637 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408175 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409642 3.872006 5.494760 2.820821 0.000000 6 N 5.900386 5.172101 6.070823 3.049360 1.349025 7 N 7.599716 5.296340 5.338193 4.397081 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042051 8.930291 10.058120 10 C 7.183439 5.820903 5.936114 3.981188 2.079912 11 C 6.562091 3.992308 5.022231 3.733602 1.345459 12 C 4.052526 3.007926 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307128 8.760775 4.033851 5.280172 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581419 9.433486 4.692536 5.971660 21 C 4.701471 8.664035 10.771541 6.005364 6.943316 22 C 6.076017 9.885451 11.550581 6.884260 7.844892 23 C 6.760732 10.151468 11.126323 6.686704 7.898274 24 C 6.290505 9.250265 9.836083 5.538528 7.058395 25 C 4.973171 7.935838 8.919433 4.408856 6.047629 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895238 6.558649 4.701456 3.121802 33 H 6.741803 3.376791 4.812254 4.220653 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671778 11.301110 6.508267 7.186880 38 H 6.778390 10.746526 12.590831 7.903388 8.684945 39 H 7.116039 9.694859 9.675322 5.733496 7.398526 40 H 4.910517 7.321674 7.927381 3.573669 5.574352 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884020 4.509231 2.597788 5.988425 6.018290 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116285 2.312027 6.117379 3.363946 2.073313 45 H 3.467052 3.840519 6.736783 2.723479 2.044203 46 H 4.223232 4.648318 5.540791 2.597672 5.136548 47 H 3.519795 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479585 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369991 0.000000 9 N 9.054773 11.118586 7.617960 0.000000 10 C 1.321463 1.358149 5.684382 9.804888 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341578 9.958145 3.464169 13 C 3.271241 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158157 10.330159 6.702248 16 C 4.694710 6.388078 1.303779 8.880656 5.952213 17 C 5.970718 7.986572 2.304866 7.760595 7.291199 18 C 5.179648 7.298706 1.376074 6.856900 6.481159 19 C 8.123496 10.249065 6.472282 1.163106 8.961514 20 C 5.543229 7.773828 2.454793 5.390105 6.759359 21 C 6.428020 8.687584 3.724285 4.831489 7.607533 22 C 7.140828 9.393399 4.867667 3.508739 8.206812 23 C 7.074991 9.270481 5.075588 2.592414 8.036628 24 C 6.278096 8.416232 4.238682 3.510313 7.233344 25 C 5.461842 7.628923 2.857962 4.833287 6.554367 26 C 3.973121 4.237704 4.397291 11.261237 4.555877 27 C 4.306022 4.256418 5.162085 11.415144 4.607960 28 C 5.374666 4.788530 6.517170 12.725477 5.426383 29 C 6.075602 5.274464 7.189313 13.820897 6.123895 30 C 5.844859 5.255014 6.664907 13.702742 6.084059 31 C 4.863501 4.757728 5.332415 12.488344 5.351299 32 H 2.100195 2.150191 6.305854 9.492928 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952791 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833181 8.878412 3.348575 7.721184 8.143066 37 H 6.789315 9.014139 4.065520 5.637404 8.000852 38 H 7.960761 10.200313 5.828468 3.488161 8.997999 39 H 6.553319 8.562996 4.881170 3.491554 7.378243 40 H 5.082739 7.125008 2.510178 5.649857 6.142177 41 H 4.087119 4.311842 4.908375 10.601510 4.392284 42 H 7.013995 5.981907 8.265830 14.819539 6.933734 43 H 6.649468 5.951437 7.426411 14.619588 6.870472 44 H 3.259907 3.972061 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837734 2.961508 9.584247 6.563034 47 H 6.612393 7.834059 3.474204 10.542280 7.678919 48 H 6.031909 6.810614 4.159309 11.274604 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782359 3.914766 4.693076 18 C 6.607503 4.329348 4.228258 3.662574 4.347081 19 C 10.255332 8.881937 8.854906 8.891193 9.230868 20 C 7.302620 5.296236 5.227621 4.916969 5.465817 21 C 8.277786 6.320289 6.464047 6.130406 6.765717 22 C 9.145656 7.396421 7.525150 7.324776 7.873889 23 C 9.144790 7.595420 7.558363 7.516197 7.905336 24 C 8.270998 6.769350 6.535608 6.570654 6.833222 25 C 7.307384 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818227 34 H 4.332344 2.655350 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520460 6.464980 6.754708 6.299430 7.054218 38 H 9.978306 8.251539 8.485355 8.259162 8.860080 39 H 8.524716 7.239020 6.883372 7.046534 7.167075 40 H 6.771587 5.112228 4.579745 4.582269 4.737706 41 H 3.838568 3.799112 2.721611 3.875426 3.839134 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887065 5.048848 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739377 7.894311 6.994676 8.745351 7.059657 33 H 5.679146 7.568706 7.151864 11.172793 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826082 44 H 3.365426 5.085521 4.956765 9.801681 6.065375 45 H 2.553873 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703928 4.534195 4.422469 9.434045 5.598217 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911558 10.035389 10.113937 9.080413 7.826874 32 H 7.815017 8.242687 7.965931 7.218443 6.735268 33 H 9.003819 9.957522 10.011648 9.117110 8.071560 34 H 5.037908 5.927023 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579662 7.317754 6.351718 42 H 11.861966 12.843976 12.667137 11.470245 10.367507 43 H 11.001601 12.151900 12.251217 11.212013 9.959659 44 H 7.011050 8.165878 8.486417 7.727036 6.498566 45 H 5.331005 6.429739 6.739303 6.040891 4.858997 46 H 6.418156 7.396987 7.259353 6.092504 4.865222 47 H 6.812558 7.961438 8.093350 7.110564 5.799020 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219945 7.009742 7.080825 33 H 3.016671 3.475641 3.844180 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768443 12.311778 39 H 8.082414 8.108518 9.392300 10.531091 10.517891 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948041 4.905855 0.000000 35 H 2.820245 7.100361 4.729302 3.486571 0.000000 36 H 7.826255 8.696693 8.495368 5.183616 5.218130 37 H 9.080015 8.276631 9.182625 5.566849 6.814245 38 H 10.967350 8.990301 10.795839 6.949301 8.936974 39 H 9.379725 7.272090 9.393670 4.964588 8.061613 40 H 7.076912 6.391937 7.492114 2.708614 5.603833 41 H 3.371056 5.069975 4.050953 3.173844 4.530288 42 H 3.392062 7.770667 4.605270 6.933632 6.069756 43 H 2.137511 7.887322 3.957579 6.553600 4.570694 44 H 2.790852 5.162018 2.696430 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549040 3.051993 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521727 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256710 5.387812 42 H 11.086179 12.184612 13.839219 11.506473 9.451128 43 H 9.709745 11.110094 13.067578 11.484914 9.192088 44 H 5.972013 7.013475 8.967377 8.253099 6.073585 45 H 4.766369 5.423536 7.242265 6.626367 4.570986 46 H 5.816783 6.864190 8.428457 6.312113 3.970615 47 H 5.434133 7.013627 8.902080 7.516022 5.117380 48 H 6.732833 8.113101 9.909843 8.021470 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841879 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756076481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212192633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2615 482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000274 -0.000003275 -0.000002077 2 9 -0.000000489 -0.000001523 -0.000000890 3 9 0.000002384 0.000003116 0.000001496 4 8 0.000000718 0.000000841 0.000000473 5 7 -0.000002265 0.000000635 0.000001189 6 7 -0.000002425 0.000001500 0.000001504 7 7 -0.000002799 0.000002307 0.000002371 8 7 0.000000451 -0.000000986 -0.000000877 9 7 -0.000000053 0.000001687 0.000001138 10 6 -0.000002902 0.000002551 0.000002296 11 6 -0.000002466 0.000001287 0.000001477 12 6 -0.000001419 -0.000000266 0.000000132 13 6 0.000000086 -0.000000146 -0.000000093 14 6 0.000000888 -0.000001211 -0.000001118 15 6 0.000002458 -0.000001120 -0.000001378 16 6 0.000000418 -0.000001802 -0.000001237 17 6 -0.000000478 -0.000002870 -0.000001784 18 6 -0.000000067 -0.000001617 -0.000001037 19 6 -0.000000109 0.000001145 0.000000731 20 6 -0.000000068 -0.000000908 -0.000000629 21 6 -0.000000880 -0.000001444 -0.000000677 22 6 -0.000000920 -0.000000733 -0.000000283 23 6 0.000000045 0.000000383 0.000000325 24 6 0.000000755 0.000000942 0.000000491 25 6 0.000000744 0.000000307 -0.000000038 26 6 0.000000623 0.000000343 0.000000059 27 6 0.000001304 0.000001534 0.000000738 28 6 0.000001692 0.000001985 0.000000834 29 6 0.000001317 0.000001230 0.000000510 30 6 0.000000575 0.000000045 -0.000000083 31 6 0.000000310 -0.000000372 -0.000000382 32 1 -0.000003227 0.000003180 0.000002925 33 1 -0.000002386 0.000000935 0.000001144 34 1 0.000000595 0.000000525 0.000000132 35 1 0.000000436 -0.000002024 -0.000001451 36 1 -0.000000855 -0.000003536 -0.000002181 37 1 -0.000001506 -0.000002342 -0.000001167 38 1 -0.000001499 -0.000001141 -0.000000380 39 1 0.000001370 0.000001871 0.000000893 40 1 0.000001368 0.000000654 0.000000107 41 1 0.000001629 0.000002138 0.000001032 42 1 0.000001619 0.000001599 0.000000658 43 1 0.000000300 -0.000000565 -0.000000444 44 1 -0.000001928 -0.000001050 -0.000000187 45 1 -0.000001825 -0.000000736 -0.000000049 46 1 0.000002945 -0.000000336 -0.000000947 47 1 0.000002963 -0.000001916 -0.000002014 48 1 0.000002845 -0.000000823 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000029 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 112 DE= 1.05D-11 DEPred=-1.34D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00273 0.00298 0.00340 0.00431 0.00857 Eigenvalues --- 0.00900 0.01071 0.01448 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02162 0.02172 0.02178 0.02194 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02244 0.02282 0.02309 0.02440 Eigenvalues --- 0.02492 0.02565 0.03148 0.03449 0.04525 Eigenvalues --- 0.04807 0.04841 0.05170 0.05533 0.05569 Eigenvalues --- 0.05647 0.06036 0.06289 0.06687 0.06896 Eigenvalues --- 0.07686 0.08423 0.08477 0.09470 0.12579 Eigenvalues --- 0.15150 0.15722 0.15808 0.15921 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16029 0.16062 0.16156 0.16958 0.18433 Eigenvalues --- 0.19395 0.19522 0.20952 0.22056 0.22157 Eigenvalues --- 0.22672 0.22998 0.23467 0.23759 0.23977 Eigenvalues --- 0.24440 0.24685 0.24892 0.25011 0.25039 Eigenvalues --- 0.25104 0.25404 0.25854 0.26000 0.27479 Eigenvalues --- 0.28919 0.29700 0.30304 0.30421 0.30980 Eigenvalues --- 0.31772 0.33326 0.34437 0.34476 0.34557 Eigenvalues --- 0.34679 0.34804 0.35015 0.35095 0.35317 Eigenvalues --- 0.35362 0.35392 0.35416 0.35431 0.35513 Eigenvalues --- 0.35781 0.35941 0.36462 0.36594 0.37099 Eigenvalues --- 0.40419 0.41215 0.42102 0.42142 0.42319 Eigenvalues --- 0.43162 0.43899 0.45387 0.45888 0.46388 Eigenvalues --- 0.46608 0.46928 0.47080 0.47350 0.47493 Eigenvalues --- 0.47883 0.47924 0.49178 0.50927 0.52242 Eigenvalues --- 0.52935 0.53988 0.54751 0.55886 0.59369 Eigenvalues --- 0.64535 0.67620 1.27414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.81167843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72734028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 -0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00165 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 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0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.001115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700013 2 9 0 -2.025396 10.793243 2.825098 3 9 0 2.451658 9.492842 0.044057 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086029 11.149275 5.102096 6 7 0 2.097040 10.862108 5.947826 7 7 0 2.723946 12.460347 4.473067 8 7 0 -0.528070 7.361689 6.474257 9 7 0 3.815128 4.275765 11.919165 10 6 0 3.051931 11.675303 5.531699 11 6 0 1.478440 12.094204 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387629 8.317745 4.367629 15 6 0 -1.372947 7.095183 3.442899 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201400 7.295543 8.057924 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017752 4.747230 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088988 6.423671 10.051638 22 6 0 0.858278 5.861450 10.892575 23 6 0 2.036643 5.325520 10.352126 24 6 0 2.254671 5.360360 8.967737 25 6 0 1.298033 5.921816 8.135593 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331173 2.025182 28 6 0 1.340227 9.811700 0.731400 29 6 0 0.380222 10.610016 0.125273 30 6 0 -0.763066 10.931694 0.851017 31 6 0 -0.904336 10.449556 2.143189 32 1 0 4.018662 11.706857 6.015560 33 1 0 0.832330 12.479265 3.452383 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950302 4.120632 36 1 0 -2.739355 7.102432 8.975450 37 1 0 -0.985544 6.858363 10.482485 38 1 0 0.698619 5.841800 11.965729 39 1 0 3.168227 4.945596 8.554079 40 1 0 1.458417 5.944599 7.063057 41 1 0 1.968569 8.716724 2.471407 42 1 0 0.527751 10.969056 -0.887542 43 1 0 -1.546211 11.552203 0.428220 44 1 0 -0.971797 11.058753 4.865906 45 1 0 -0.284878 10.075115 6.172402 46 1 0 -0.491645 6.482800 3.646398 47 1 0 -2.267375 6.486090 3.597063 48 1 0 -1.343698 7.408182 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793552 0.000000 5 N 5.409651 3.872008 5.494768 2.820817 0.000000 6 N 5.900389 5.172104 6.070843 3.049363 1.349025 7 N 7.599725 5.296346 5.338198 4.397069 2.190286 8 N 2.553981 5.228184 7.400545 2.733885 4.339810 9 N 9.345939 12.621066 13.042053 8.930291 10.058109 10 C 7.183444 5.820908 5.936134 3.981183 2.079912 11 C 6.562103 3.992313 5.022229 3.733590 1.345459 12 C 4.052536 3.007924 5.791909 2.422979 1.441441 13 C 4.016766 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744945 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243905 17 C 1.715453 6.296614 9.523714 4.946850 5.864756 18 C 2.542175 6.307130 8.760775 4.033853 5.280173 19 C 8.185551 11.506147 12.151092 7.896968 9.060633 20 C 3.980607 7.581420 9.433486 4.692537 5.971657 21 C 4.701471 8.664048 10.771554 6.005379 6.943340 22 C 6.076017 9.885461 11.550594 6.884272 7.844910 23 C 6.760733 10.151468 11.126325 6.686704 7.898266 24 C 6.290507 9.250255 9.836071 5.538515 7.058360 25 C 4.973173 7.935827 8.919419 4.408840 6.047593 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644757 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055465 30 C 6.921914 2.347262 3.613300 4.794862 4.640923 31 C 5.589404 1.356428 4.072390 3.682822 3.634045 32 H 7.972923 6.895243 6.558675 4.701454 3.121802 33 H 6.741819 3.376797 4.812238 4.220637 2.134196 34 H 4.089756 4.771522 5.745773 0.977842 3.212106 35 H 2.856714 2.263360 6.242248 3.360397 4.109796 36 H 2.452020 7.208235 10.603323 6.008390 6.783316 37 H 4.427793 8.671802 11.301134 6.508291 7.186928 38 H 6.778389 10.746543 12.590851 7.903406 8.684978 39 H 7.116042 9.694841 9.675298 5.733472 7.398471 40 H 4.910521 7.321653 7.927353 3.573634 5.574289 41 H 6.562863 4.515394 2.593793 2.245380 3.690082 42 H 8.884020 4.509231 2.597788 5.988426 6.018299 43 H 7.362234 2.559426 4.513481 5.764925 5.379234 44 H 4.116299 2.312026 6.117381 3.363946 2.073313 45 H 3.467061 3.840516 6.736787 2.723479 2.044203 46 H 4.223228 4.648316 5.540780 2.597673 5.136546 47 H 3.519784 4.382472 6.628249 3.930018 5.937655 48 H 4.645529 3.479584 4.927677 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406957 6.369982 0.000000 9 N 9.054758 11.118562 7.617961 0.000000 10 C 1.321463 1.358149 5.684373 9.804864 0.000000 11 C 2.203912 1.321067 5.609523 11.213220 2.085665 12 C 2.427736 3.594304 3.341578 9.958142 3.464169 13 C 3.271245 4.338216 2.938146 9.937354 4.232990 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701333 6.828672 3.158160 10.330166 6.702248 16 C 4.694707 6.388076 1.303779 8.880657 5.952209 17 C 5.970719 7.986577 2.304866 7.760597 7.291200 18 C 5.179644 7.298703 1.376074 6.856900 6.481154 19 C 8.123482 10.249043 6.472282 1.163106 8.961491 20 C 5.543221 7.773818 2.454793 5.390106 6.759348 21 C 6.428042 8.687606 3.724289 4.831488 7.607553 22 C 7.140844 9.393414 4.867670 3.508739 8.206826 23 C 7.074978 9.270462 5.075589 2.592414 8.036608 24 C 6.278053 8.416180 4.238680 3.510313 7.233291 25 C 5.461797 7.628873 2.857958 4.833288 6.554315 26 C 3.973131 4.237704 4.397290 11.261238 4.555885 27 C 4.306037 4.256419 5.162084 11.415145 4.607972 28 C 5.374684 4.788537 6.517169 12.725478 5.426400 29 C 6.075618 5.274474 7.189313 13.820897 6.123913 30 C 5.844870 5.255024 6.664906 13.702742 6.084073 31 C 4.863509 4.757734 5.332415 12.488344 5.351308 32 H 2.100195 2.150191 6.305843 9.492898 1.081520 33 H 3.231397 2.149503 6.096884 12.160629 3.145877 34 H 3.215204 4.952777 1.886205 8.089022 4.320761 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878420 3.348575 7.721188 8.143069 37 H 6.789362 9.014191 4.065527 5.637403 8.000900 38 H 7.960794 10.200347 5.828473 3.488160 8.998032 39 H 6.553252 8.562915 4.881166 3.491555 7.378161 40 H 5.082665 7.124927 2.510172 5.649857 6.142094 41 H 4.087135 4.311839 4.908374 10.601511 4.392295 42 H 7.014012 5.981919 8.265830 14.819539 6.933753 43 H 6.649478 5.951450 7.426411 14.619587 6.870485 44 H 3.259905 3.972065 4.056102 10.893670 4.124779 45 H 2.518596 4.198820 2.740973 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612393 7.834055 3.474205 10.542285 7.678918 48 H 6.031915 6.810612 4.159313 11.274612 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157778 4.731241 4.782363 3.914766 4.693073 18 C 6.607503 4.329353 4.228261 3.662575 4.347081 19 C 10.255317 8.881935 8.854906 8.891195 9.230874 20 C 7.302616 5.296238 5.227622 4.916970 5.465819 21 C 8.277810 6.320313 6.464062 6.130412 6.765716 22 C 9.145674 7.396439 7.525162 7.324780 7.873889 23 C 9.144778 7.595419 7.558364 7.516199 7.905341 24 C 8.270956 6.769329 6.535596 6.570653 6.833232 25 C 7.307343 5.578847 5.286447 5.210644 5.525604 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545127 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700319 29 C 4.499373 5.047048 4.346427 5.135892 5.141429 30 C 4.216912 4.365986 3.844300 4.425987 4.669970 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517555 4.804597 5.818220 34 H 4.332331 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520511 6.465023 6.754734 6.299439 7.054214 38 H 9.978341 8.251568 8.485373 8.259168 8.860078 39 H 8.524651 7.238985 6.883351 7.046530 7.167088 40 H 6.771518 5.112185 4.579717 4.582263 4.737722 41 H 3.838560 3.799115 2.721611 3.875423 3.839130 42 H 5.323759 6.092046 5.430716 6.189907 6.113286 43 H 4.887072 5.048848 4.694347 5.099589 5.383618 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975599 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577019 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647956 9.046598 31 C 4.512833 6.827464 6.574172 11.411025 7.713875 32 H 6.739372 7.894309 6.994668 8.745323 7.059642 33 H 5.679147 7.568719 7.151867 11.172780 7.997377 34 H 2.424750 4.144303 3.120729 7.025996 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048100 9.606400 13.834811 10.572076 43 H 6.508521 8.761324 8.637668 13.546557 9.826083 44 H 3.365431 5.085533 4.956772 9.801680 6.065379 45 H 2.553874 3.867074 3.481357 8.045467 4.411941 46 H 2.756372 4.800560 4.171950 8.521963 5.053762 47 H 2.703925 4.534186 4.422466 9.434049 5.598216 48 H 3.435145 5.727663 5.398548 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954985 7.855397 6.654577 27 C 8.633071 9.528064 9.278425 8.067606 6.997940 28 C 10.019393 10.912663 10.638100 9.406800 8.363914 29 C 10.783244 11.777614 11.630053 10.452828 9.326673 30 C 10.267817 11.365254 11.381503 10.296972 9.078108 31 C 8.911572 10.035401 10.113938 9.080402 7.826862 32 H 7.815035 8.242699 7.965906 7.218382 6.735211 33 H 9.003845 9.957541 10.011638 9.117072 8.071523 34 H 5.037921 5.927034 5.773604 4.665938 3.477657 35 H 6.797532 8.063916 8.384376 7.524867 6.151453 36 H 2.939956 4.261263 5.278523 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182392 8.961105 8.579664 7.317741 6.351703 42 H 11.861980 12.843989 12.667138 11.470234 10.367494 43 H 11.001614 12.151912 12.251217 11.212002 9.959648 44 H 7.011074 8.165897 8.486417 7.727017 6.498547 45 H 5.331030 6.429759 6.739302 6.040870 4.858973 46 H 6.418156 7.396989 7.259361 6.092518 4.865236 47 H 6.812547 7.961430 8.093353 7.110577 5.799034 48 H 7.820032 8.912545 8.891833 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525018 5.434322 6.219967 7.009763 7.080841 33 H 3.016660 3.475625 3.844166 3.842935 3.421603 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100073 36 H 7.271954 8.292411 9.588924 10.018010 9.196486 37 H 8.273448 9.077547 10.450601 11.100092 10.459765 38 H 9.979028 10.546944 11.932389 12.768463 12.311797 39 H 8.082392 8.108495 9.392277 10.531068 10.517870 40 H 5.845018 6.075994 7.420129 8.429796 8.270160 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466231 5.684616 6.107065 5.411056 46 H 3.330418 3.686630 4.789002 5.494759 5.261224 47 H 4.010463 4.750095 5.682121 6.005819 5.437564 48 H 2.665610 3.207449 3.968768 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388424 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948033 4.905842 0.000000 35 H 2.820245 7.100360 4.729305 3.486571 0.000000 36 H 7.826258 8.696693 8.495384 5.183619 5.218129 37 H 9.080040 8.276677 9.182677 5.566872 6.814255 38 H 10.967368 8.990333 10.795874 6.949317 8.936980 39 H 9.379705 7.271999 9.393609 4.964567 8.061607 40 H 7.076888 6.391848 7.492051 2.708579 5.603826 41 H 3.371056 5.069990 4.050935 3.173844 4.530286 42 H 3.392062 7.770691 4.605263 6.933632 6.069755 43 H 2.137511 7.887338 3.957583 6.553600 4.570694 44 H 2.790852 5.162017 2.696438 3.638414 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051989 46 H 4.262054 7.297024 6.143952 2.625833 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083325 7.767559 5.618452 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325205 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738287 10.001005 7.256686 5.387781 42 H 11.086179 12.184637 13.839239 11.506451 9.451102 43 H 9.709747 11.110118 13.067597 11.484894 9.192066 44 H 5.972026 7.013518 8.967406 8.253067 6.073548 45 H 4.766379 5.423582 7.242296 6.626332 4.570941 46 H 5.816780 6.864187 8.428456 6.312131 3.970638 47 H 5.434122 7.013609 8.902067 7.516043 5.117407 48 H 6.732828 8.113100 9.909844 8.021482 5.636992 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946331 4.501833 0.000000 45 H 4.540993 7.162564 6.063694 1.773791 0.000000 46 H 3.524723 6.459278 6.096526 4.759946 4.396382 47 H 4.917931 6.929747 6.018900 4.919119 4.841876 48 H 3.562173 5.192644 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755552130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211668394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 -0.000003295 -0.000002171 2 9 -0.000000399 -0.000001544 -0.000000960 3 9 0.000002420 0.000003119 0.000001452 4 8 0.000000687 0.000000886 0.000000259 5 7 -0.000002058 0.000000993 0.000000839 6 7 -0.000002315 0.000001482 0.000001723 7 7 -0.000003148 0.000002517 0.000002312 8 7 0.000000363 -0.000001010 -0.000000685 9 7 -0.000000084 0.000001711 0.000001109 10 6 -0.000002826 0.000002206 0.000002355 11 6 -0.000002497 0.000001237 0.000001500 12 6 -0.000001613 -0.000000561 0.000000099 13 6 0.000000268 0.000000021 -0.000000136 14 6 0.000000811 -0.000001443 -0.000001010 15 6 0.000002550 -0.000001007 -0.000001274 16 6 0.000000403 -0.000001683 -0.000001287 17 6 -0.000000447 -0.000002836 -0.000001840 18 6 0.000000008 -0.000001640 -0.000001076 19 6 0.000000059 0.000001036 0.000000865 20 6 -0.000000051 -0.000000933 -0.000000554 21 6 -0.000000858 -0.000001373 -0.000000826 22 6 -0.000000782 -0.000000771 -0.000000300 23 6 -0.000000222 0.000000526 0.000000274 24 6 0.000000714 0.000000951 0.000000379 25 6 0.000000711 0.000000227 0.000000047 26 6 0.000000596 0.000000346 0.000000126 27 6 0.000001407 0.000001555 0.000000645 28 6 0.000001586 0.000001961 0.000001035 29 6 0.000001379 0.000001249 0.000000444 30 6 0.000000647 0.000000039 -0.000000155 31 6 0.000000141 -0.000000350 -0.000000197 32 1 -0.000003161 0.000003218 0.000002929 33 1 -0.000002317 0.000000866 0.000001235 34 1 0.000000544 0.000000460 0.000000288 35 1 0.000000396 -0.000002009 -0.000001458 36 1 -0.000000800 -0.000003581 -0.000002144 37 1 -0.000001535 -0.000002287 -0.000001159 38 1 -0.000001488 -0.000001123 -0.000000381 39 1 0.000001357 0.000001838 0.000000910 40 1 0.000001351 0.000000647 0.000000082 41 1 0.000001610 0.000002150 0.000001015 42 1 0.000001596 0.000001598 0.000000682 43 1 0.000000287 -0.000000563 -0.000000461 44 1 -0.000001928 -0.000001017 -0.000000273 45 1 -0.000001818 -0.000000692 0.000000021 46 1 0.000002905 -0.000000339 -0.000000965 47 1 0.000002938 -0.000001949 -0.000002035 48 1 0.000002848 -0.000000831 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000041 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 113 DE= 1.55D-11 DEPred=-9.00D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00265 0.00317 0.00362 0.00465 0.00855 Eigenvalues --- 0.00896 0.01065 0.01447 0.01580 0.01650 Eigenvalues --- 0.01811 0.01908 0.02046 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02194 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02245 0.02281 0.02310 0.02439 Eigenvalues --- 0.02492 0.02568 0.03148 0.03449 0.04522 Eigenvalues --- 0.04828 0.04840 0.05171 0.05531 0.05563 Eigenvalues --- 0.05647 0.06033 0.06305 0.06681 0.06889 Eigenvalues --- 0.07615 0.08421 0.08466 0.09464 0.12561 Eigenvalues --- 0.15058 0.15721 0.15802 0.15917 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16028 0.16061 0.16153 0.16934 0.18401 Eigenvalues --- 0.19390 0.19508 0.20968 0.22056 0.22168 Eigenvalues --- 0.22690 0.22997 0.23465 0.23764 0.23977 Eigenvalues --- 0.24434 0.24684 0.24879 0.25009 0.25039 Eigenvalues --- 0.25107 0.25378 0.25852 0.25997 0.27467 Eigenvalues --- 0.28924 0.29664 0.30300 0.30412 0.30980 Eigenvalues --- 0.31715 0.33322 0.34430 0.34474 0.34556 Eigenvalues --- 0.34681 0.34788 0.35010 0.35086 0.35317 Eigenvalues --- 0.35361 0.35392 0.35412 0.35431 0.35514 Eigenvalues --- 0.35775 0.35939 0.36438 0.36586 0.37092 Eigenvalues --- 0.40453 0.41221 0.42078 0.42129 0.42316 Eigenvalues --- 0.43162 0.43860 0.45387 0.45885 0.46407 Eigenvalues --- 0.46569 0.46918 0.47076 0.47347 0.47489 Eigenvalues --- 0.47890 0.47913 0.49113 0.50935 0.52243 Eigenvalues --- 0.52918 0.53988 0.54740 0.55864 0.59381 Eigenvalues --- 0.64456 0.67546 1.27388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.90794621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.65494635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.027858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979337 6.700013 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451672 9.492857 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149279 5.102095 6 7 0 2.097039 10.862112 5.947817 7 7 0 2.723924 12.460367 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815123 4.275753 11.919163 10 6 0 3.051922 11.675316 5.531691 11 6 0 1.478420 12.094218 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367627 15 6 0 -1.372939 7.095176 3.442898 16 6 0 -1.517967 7.870659 5.795369 17 6 0 -2.201397 7.295549 8.057925 18 6 0 -0.887282 7.037198 7.762376 19 6 0 3.017749 4.747219 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088971 6.423704 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254651 5.360318 8.967732 25 6 0 1.298015 5.921777 8.135588 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331179 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380230 10.610022 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018656 11.706873 6.015547 33 1 0 0.832303 12.479281 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120628 36 1 0 -2.739349 7.102439 8.975453 37 1 0 -0.985510 6.858427 10.482489 38 1 0 0.698649 5.841858 11.965734 39 1 0 3.168193 4.945525 8.554071 40 1 0 1.458385 5.944535 7.063049 41 1 0 1.968577 8.716732 2.471413 42 1 0 0.527761 10.969065 -0.887537 43 1 0 -1.546208 11.552200 0.428220 44 1 0 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6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307128 8.760775 4.033851 5.280173 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581419 9.433486 4.692536 5.971660 21 C 4.701471 8.664035 10.771541 6.005365 6.943317 22 C 6.076017 9.885452 11.550582 6.884261 7.844893 23 C 6.760732 10.151468 11.126323 6.686704 7.898274 24 C 6.290505 9.250265 9.836082 5.538527 7.058393 25 C 4.973171 7.935837 8.919432 4.408855 6.047627 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644756 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794862 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895238 6.558649 4.701456 3.121802 33 H 6.741804 3.376791 4.812254 4.220652 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212112 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301111 6.508268 7.186883 38 H 6.778390 10.746527 12.590832 7.903389 8.684947 39 H 7.116039 9.694858 9.675320 5.733494 7.398523 40 H 4.910517 7.321673 7.927379 3.573667 5.574348 41 H 6.562863 4.515395 2.593793 2.245379 3.690078 42 H 8.884020 4.509231 2.597788 5.988425 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116286 2.312027 6.117379 3.363946 2.073313 45 H 3.467053 3.840519 6.736783 2.723479 2.044203 46 H 4.223232 4.648318 5.540791 2.597672 5.136548 47 H 3.519794 4.382470 6.628256 3.930017 5.937656 48 H 4.645535 3.479585 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369991 0.000000 9 N 9.054772 11.118586 7.617960 0.000000 10 C 1.321463 1.358149 5.684382 9.804887 0.000000 11 C 2.203912 1.321067 5.609530 11.213236 2.085665 12 C 2.427737 3.594304 3.341578 9.958145 3.464169 13 C 3.271241 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158157 10.330159 6.702248 16 C 4.694710 6.388078 1.303779 8.880656 5.952212 17 C 5.970718 7.986572 2.304866 7.760595 7.291199 18 C 5.179648 7.298706 1.376074 6.856900 6.481159 19 C 8.123496 10.249064 6.472282 1.163106 8.961513 20 C 5.543228 7.773827 2.454793 5.390105 6.759359 21 C 6.428022 8.687585 3.724285 4.831489 7.607534 22 C 7.140830 9.393400 4.867667 3.508739 8.206814 23 C 7.074991 9.270480 5.075588 2.592414 8.036627 24 C 6.278094 8.416229 4.238682 3.510313 7.233341 25 C 5.461839 7.628921 2.857961 4.833287 6.554364 26 C 3.973122 4.237704 4.397291 11.261237 4.555877 27 C 4.306022 4.256418 5.162085 11.415143 4.607960 28 C 5.374666 4.788530 6.517170 12.725477 5.426383 29 C 6.075603 5.274464 7.189313 13.820897 6.123895 30 C 5.844859 5.255014 6.664907 13.702742 6.084059 31 C 4.863501 4.757728 5.332415 12.488344 5.351299 32 H 2.100195 2.150191 6.305854 9.492926 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952790 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833181 8.878413 3.348575 7.721185 8.143066 37 H 6.789319 9.014143 4.065520 5.637404 8.000855 38 H 7.960764 10.200316 5.828469 3.488161 8.998002 39 H 6.553315 8.562991 4.881170 3.491554 7.378238 40 H 5.082734 7.125003 2.510178 5.649857 6.142172 41 H 4.087119 4.311842 4.908375 10.601509 4.392284 42 H 7.013996 5.981907 8.265830 14.819539 6.933734 43 H 6.649468 5.951437 7.426411 14.619588 6.870472 44 H 3.259907 3.972061 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740975 9.136072 3.755718 46 H 5.583563 6.837733 2.961508 9.584248 6.563034 47 H 6.612393 7.834058 3.474204 10.542280 7.678919 48 H 6.031909 6.810614 4.159309 11.274604 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607503 4.329348 4.228259 3.662574 4.347081 19 C 10.255331 8.881937 8.854906 8.891194 9.230868 20 C 7.302620 5.296236 5.227621 4.916969 5.465817 21 C 8.277787 6.320291 6.464048 6.130407 6.765717 22 C 9.145658 7.396422 7.525151 7.324776 7.873888 23 C 9.144790 7.595420 7.558363 7.516198 7.905336 24 C 8.270996 6.769349 6.535608 6.570654 6.833222 25 C 7.307381 5.578868 5.286460 5.210646 5.525595 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784902 4.700325 29 C 4.499370 5.047046 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844300 4.425988 4.669973 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804599 5.818227 34 H 4.332343 2.655350 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520464 6.464983 6.754710 6.299431 7.054218 38 H 9.978309 8.251541 8.485356 8.259162 8.860079 39 H 8.524713 7.239018 6.883371 7.046534 7.167076 40 H 6.771583 5.112225 4.579743 4.582268 4.737707 41 H 3.838568 3.799112 2.721611 3.875426 3.839134 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887065 5.048848 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749842 4.184983 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708566 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046597 31 C 4.512833 6.827460 6.574170 11.411025 7.713873 32 H 6.739377 7.894311 6.994676 8.745351 7.059656 33 H 5.679146 7.568707 7.151865 11.172793 7.997380 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826082 44 H 3.365426 5.085522 4.956765 9.801681 6.065375 45 H 2.553873 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171947 8.521954 5.053757 47 H 2.703927 4.534195 4.422469 9.434045 5.598216 48 H 3.435145 5.727667 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855408 6.654589 27 C 8.633058 9.528052 9.278424 8.067617 6.997952 28 C 10.019380 10.912651 10.638099 9.406811 8.363926 29 C 10.783231 11.777603 11.630052 10.452839 9.326684 30 C 10.267804 11.365243 11.381502 10.296983 9.078119 31 C 8.911559 10.035390 10.113937 9.080412 7.826873 32 H 7.815019 8.242689 7.965930 7.218439 6.735265 33 H 9.003821 9.957523 10.011648 9.117108 8.071558 34 H 5.037908 5.927023 5.773603 4.665948 3.477671 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579662 7.317753 6.351717 42 H 11.861967 12.843977 12.667137 11.470244 10.367506 43 H 11.001602 12.151901 12.251217 11.212012 9.959659 44 H 7.011051 8.165879 8.486417 7.727034 6.498565 45 H 5.331006 6.429741 6.739302 6.040890 4.858995 46 H 6.418156 7.396987 7.259353 6.092505 4.865223 47 H 6.812557 7.961437 8.093350 7.110565 5.799021 48 H 7.820031 8.912543 8.891826 7.767231 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009742 7.080825 33 H 3.016670 3.475640 3.844180 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077524 10.450578 11.100069 10.459742 38 H 9.979011 10.546926 11.932370 12.768445 12.311780 39 H 8.082412 8.108516 9.392298 10.531089 10.517890 40 H 5.845043 6.076021 7.420155 8.429820 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948041 4.905855 0.000000 35 H 2.820245 7.100361 4.729302 3.486571 0.000000 36 H 7.826256 8.696694 8.495369 5.183616 5.218130 37 H 9.080016 8.276635 9.182629 5.566851 6.814246 38 H 10.967351 8.990304 10.795841 6.949302 8.936974 39 H 9.379724 7.272085 9.393667 4.964586 8.061613 40 H 7.076910 6.391932 7.492110 2.708612 5.603833 41 H 3.371056 5.069975 4.050953 3.173844 4.530288 42 H 3.392062 7.770667 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957579 6.553600 4.570695 44 H 2.790852 5.162018 2.696430 3.638414 2.573028 45 H 4.093715 4.605178 3.798234 2.549039 3.051993 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521727 6.748875 3.875791 2.519324 48 H 3.083327 7.767553 5.618459 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738264 10.000987 7.256708 5.387810 42 H 11.086179 12.184614 13.839220 11.506471 9.451126 43 H 9.709745 11.110095 13.067579 11.484912 9.192087 44 H 5.972014 7.013477 8.967379 8.253097 6.073583 45 H 4.766370 5.423539 7.242267 6.626365 4.570983 46 H 5.816783 6.864190 8.428456 6.312114 3.970617 47 H 5.434132 7.013626 8.902079 7.516024 5.117382 48 H 6.732833 8.113101 9.909843 8.021470 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946330 4.501833 0.000000 45 H 4.540990 7.162562 6.063695 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756127179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212243333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000307 -0.000003265 -0.000002093 2 9 -0.000000478 -0.000001528 -0.000000892 3 9 0.000002382 0.000003114 0.000001495 4 8 0.000000712 0.000000849 0.000000468 5 7 -0.000002189 0.000000674 0.000001150 6 7 -0.000002437 0.000001510 0.000001509 7 7 -0.000002859 0.000002356 0.000002281 8 7 0.000000431 -0.000001002 -0.000000791 9 7 -0.000000080 0.000001692 0.000001118 10 6 -0.000002917 0.000002463 0.000002380 11 6 -0.000002496 0.000001282 0.000001482 12 6 -0.000001431 -0.000000264 0.000000136 13 6 0.000000111 -0.000000136 -0.000000091 14 6 0.000000876 -0.000001220 -0.000001129 15 6 0.000002465 -0.000001127 -0.000001384 16 6 0.000000427 -0.000001794 -0.000001222 17 6 -0.000000406 -0.000002890 -0.000001789 18 6 -0.000000049 -0.000001614 -0.000001077 19 6 0.000000113 0.000001033 0.000000919 20 6 -0.000000086 -0.000000899 -0.000000642 21 6 -0.000000875 -0.000001437 -0.000000733 22 6 -0.000001057 -0.000000673 -0.000000228 23 6 -0.000000058 0.000000436 0.000000249 24 6 0.000000761 0.000000958 0.000000315 25 6 0.000000698 0.000000324 -0.000000023 26 6 0.000000617 0.000000348 0.000000063 27 6 0.000001300 0.000001534 0.000000742 28 6 0.000001706 0.000001980 0.000000832 29 6 0.000001307 0.000001232 0.000000507 30 6 0.000000572 0.000000049 -0.000000086 31 6 0.000000307 -0.000000373 -0.000000368 32 1 -0.000003199 0.000003189 0.000002932 33 1 -0.000002361 0.000000921 0.000001164 34 1 0.000000594 0.000000523 0.000000137 35 1 0.000000431 -0.000002023 -0.000001452 36 1 -0.000000859 -0.000003540 -0.000002182 37 1 -0.000001507 -0.000002355 -0.000001162 38 1 -0.000001490 -0.000001163 -0.000000356 39 1 0.000001405 0.000001866 0.000000905 40 1 0.000001381 0.000000660 0.000000124 41 1 0.000001629 0.000002137 0.000001030 42 1 0.000001619 0.000001599 0.000000657 43 1 0.000000302 -0.000000564 -0.000000444 44 1 -0.000001925 -0.000001057 -0.000000185 45 1 -0.000001829 -0.000000734 -0.000000054 46 1 0.000002941 -0.000000334 -0.000000948 47 1 0.000002962 -0.000001915 -0.000002013 48 1 0.000002844 -0.000000822 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000040 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 114 DE= 1.77D-11 DEPred=-1.03D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00268 0.00287 0.00341 0.00420 0.00858 Eigenvalues --- 0.00906 0.01085 0.01447 0.01589 0.01652 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02161 0.02172 0.02178 0.02194 Eigenvalues --- 0.02196 0.02204 0.02217 0.02224 0.02227 Eigenvalues --- 0.02243 0.02243 0.02282 0.02312 0.02441 Eigenvalues --- 0.02492 0.02563 0.03148 0.03449 0.04528 Eigenvalues --- 0.04811 0.04842 0.05169 0.05531 0.05576 Eigenvalues --- 0.05646 0.06039 0.06295 0.06695 0.06890 Eigenvalues --- 0.07721 0.08422 0.08495 0.09463 0.12576 Eigenvalues --- 0.15091 0.15752 0.15803 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16069 0.16156 0.16932 0.18396 Eigenvalues --- 0.19406 0.19570 0.20910 0.22056 0.22191 Eigenvalues --- 0.22661 0.22997 0.23471 0.23764 0.23981 Eigenvalues --- 0.24440 0.24688 0.24890 0.25009 0.25039 Eigenvalues --- 0.25104 0.25399 0.25856 0.26007 0.27537 Eigenvalues --- 0.28936 0.29690 0.30304 0.30426 0.31024 Eigenvalues --- 0.31726 0.33323 0.34440 0.34474 0.34560 Eigenvalues --- 0.34683 0.34820 0.35013 0.35087 0.35317 Eigenvalues --- 0.35362 0.35391 0.35412 0.35432 0.35515 Eigenvalues --- 0.35775 0.35939 0.36464 0.36586 0.37095 Eigenvalues --- 0.40555 0.41363 0.42097 0.42182 0.42334 Eigenvalues --- 0.43178 0.43895 0.45387 0.45892 0.46410 Eigenvalues --- 0.46567 0.46922 0.47104 0.47354 0.47491 Eigenvalues --- 0.47891 0.47920 0.49195 0.50967 0.52271 Eigenvalues --- 0.52936 0.53988 0.54757 0.55888 0.59408 Eigenvalues --- 0.64595 0.67598 1.27518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.81531986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68313196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87282 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91804 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.909614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995939 7.979330 6.700012 2 9 0 -2.025393 10.793250 2.825102 3 9 0 2.451648 9.492829 0.044049 4 8 0 1.048677 8.394976 4.494277 5 7 0 1.086035 11.149275 5.102095 6 7 0 2.097044 10.862110 5.947828 7 7 0 2.723955 12.460339 4.473063 8 7 0 -0.528070 7.361694 6.474259 9 7 0 3.815128 4.275769 11.919169 10 6 0 3.051938 11.675301 5.531699 11 6 0 1.478450 12.094199 4.228372 12 6 0 -0.145741 10.401609 5.140512 13 6 0 -0.086173 9.166728 4.198457 14 6 0 -1.387630 8.317749 4.367630 15 6 0 -1.372951 7.095187 3.442900 16 6 0 -1.517968 7.870666 5.795372 17 6 0 -2.201402 7.295539 8.057923 18 6 0 -0.887284 7.037198 7.762377 19 6 0 3.017753 4.747233 11.215798 20 6 0 0.113349 6.455743 8.663744 21 6 0 -0.089000 6.423650 10.051637 22 6 0 0.858266 5.861430 10.892574 23 6 0 2.036643 5.325523 10.352128 24 6 0 2.254682 5.360384 8.967742 25 6 0 1.298044 5.921838 8.135597 26 6 0 0.055860 9.646920 2.763069 27 6 0 1.196447 9.331169 2.025179 28 6 0 1.340220 9.811692 0.731395 29 6 0 0.380216 10.610011 0.125270 30 6 0 -0.763069 10.931694 0.851017 31 6 0 -0.904336 10.449559 2.143190 32 1 0 4.018667 11.706854 6.015562 33 1 0 0.832342 12.479258 3.452375 34 1 0 0.863561 7.954282 5.347328 35 1 0 -2.244386 8.950308 4.120635 36 1 0 -2.739358 7.102424 8.975447 37 1 0 -0.985564 6.858324 10.482483 38 1 0 0.698598 5.841763 11.965727 39 1 0 3.168247 4.945638 8.554086 40 1 0 1.458437 5.944637 7.063063 41 1 0 1.968564 8.716717 2.471402 42 1 0 0.527743 10.969049 -0.887546 43 1 0 -1.546213 11.552206 0.428222 44 1 0 -0.971792 11.058757 4.865908 45 1 0 -0.284873 10.075117 6.172403 46 1 0 -0.491649 6.482804 3.646397 47 1 0 -2.267379 6.486095 3.597066 48 1 0 -1.343704 7.408188 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733197 5.428559 0.000000 4 O 4.625683 4.241200 4.793552 0.000000 5 N 5.409658 3.872007 5.494773 2.820815 0.000000 6 N 5.900396 5.172103 6.070855 3.049365 1.349025 7 N 7.599733 5.296346 5.338204 4.397065 2.190286 8 N 2.553981 5.228184 7.400544 2.733886 4.339809 9 N 9.345940 12.621066 13.042058 8.930293 10.058108 10 C 7.183451 5.820908 5.936146 3.981184 2.079912 11 C 6.562111 3.992312 5.022230 3.733585 1.345459 12 C 4.052543 3.007923 5.791912 2.422979 1.441441 13 C 4.016769 2.879627 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900358 2.440818 3.830926 15 C 3.744941 3.805657 5.650525 2.942639 5.023461 16 C 1.736254 4.197795 7.174049 2.924964 4.243907 17 C 1.715453 6.296616 9.523714 4.946852 5.864763 18 C 2.542175 6.307131 8.760775 4.033854 5.280177 19 C 8.185552 11.506148 12.151096 7.896970 9.060632 20 C 3.980607 7.581420 9.433488 4.692539 5.971659 21 C 4.701470 8.664054 10.771563 6.005388 6.943357 22 C 6.076016 9.885467 11.550603 6.884280 7.844924 23 C 6.760734 10.151468 11.126327 6.686706 7.898265 24 C 6.290508 9.250249 9.836066 5.538509 7.058344 25 C 4.973174 7.935821 8.919413 4.408832 6.047576 26 C 5.252985 2.376875 3.627205 2.355871 2.964687 27 C 6.423211 3.627370 2.350859 2.644757 3.575627 28 C 7.601593 4.083432 1.345136 4.031298 4.577854 29 C 7.845135 3.620721 2.354894 4.943829 5.055469 30 C 6.921914 2.347262 3.613300 4.794862 4.640925 31 C 5.589406 1.356428 4.072389 3.682822 3.634046 32 H 7.972929 6.895243 6.558690 4.701455 3.121802 33 H 6.741827 3.376795 4.812233 4.220630 2.134196 34 H 4.089758 4.771522 5.745773 0.977842 3.212104 35 H 2.856714 2.263360 6.242245 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008393 6.783325 37 H 4.427792 8.671815 11.301148 6.508306 7.186958 38 H 6.778388 10.746552 12.590864 7.903417 8.685001 39 H 7.116043 9.694830 9.675288 5.733460 7.398444 40 H 4.910524 7.321642 7.927338 3.573615 5.574257 41 H 6.562863 4.515394 2.593793 2.245380 3.690086 42 H 8.884019 4.509231 2.597788 5.988426 6.018303 43 H 7.362235 2.559426 4.513481 5.764925 5.379235 44 H 4.116306 2.312025 6.117385 3.363946 2.073314 45 H 3.467070 3.840515 6.736789 2.723478 2.044202 46 H 4.223225 4.648316 5.540772 2.597674 5.136545 47 H 3.519776 4.382473 6.628243 3.930018 5.937655 48 H 4.645525 3.479584 4.927671 3.331689 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406956 6.369980 0.000000 9 N 9.054757 11.118559 7.617962 0.000000 10 C 1.321463 1.358149 5.684371 9.804861 0.000000 11 C 2.203912 1.321066 5.609521 11.213218 2.085665 12 C 2.427736 3.594303 3.341578 9.958142 3.464169 13 C 3.271247 4.338215 2.938146 9.937356 4.232991 14 C 4.594969 5.837577 2.467948 10.021578 5.686648 15 C 5.701335 6.828670 3.158162 10.330170 6.702250 16 C 4.694709 6.388076 1.303779 8.880658 5.952210 17 C 5.970726 7.986585 2.304866 7.760597 7.291207 18 C 5.179648 7.298705 1.376074 6.856901 6.481156 19 C 8.123480 10.249040 6.472283 1.163106 8.961489 20 C 5.543223 7.773819 2.454793 5.390106 6.759349 21 C 6.428060 8.687625 3.724291 4.831489 7.607573 22 C 7.140860 9.393430 4.867672 3.508739 8.206843 23 C 7.074977 9.270459 5.075590 2.592414 8.036606 24 C 6.278034 8.416159 4.238679 3.510314 7.233269 25 C 5.461778 7.628852 2.857957 4.833288 6.554293 26 C 3.973135 4.237704 4.397290 11.261240 4.555888 27 C 4.306046 4.256422 5.162084 11.415148 4.607980 28 C 5.374693 4.788541 6.517169 12.725482 5.426410 29 C 6.075625 5.274479 7.189312 13.820900 6.123921 30 C 5.844875 5.255027 6.664906 13.702744 6.084078 31 C 4.863511 4.757735 5.332415 12.488346 5.351311 32 H 2.100195 2.150191 6.305842 9.492894 1.081520 33 H 3.231397 2.149503 6.096882 12.160627 3.145877 34 H 3.215205 4.952773 1.886206 8.089024 4.320760 35 H 5.083466 6.093352 3.317979 10.926397 6.121089 36 H 6.833191 8.878430 3.348576 7.721190 8.143077 37 H 6.789394 9.014225 4.065531 5.637402 8.000934 38 H 7.960819 10.200374 5.828475 3.488161 8.998060 39 H 6.553221 8.562879 4.881164 3.491556 7.378124 40 H 5.082628 7.124887 2.510169 5.649857 6.142054 41 H 4.087145 4.311840 4.908373 10.601515 4.392304 42 H 7.014020 5.981925 8.265829 14.819543 6.933762 43 H 6.649481 5.951452 7.426411 14.619589 6.870489 44 H 3.259904 3.972066 4.056102 10.893669 4.124779 45 H 2.518594 4.198820 2.740972 9.136069 3.755714 46 H 5.583568 6.837720 2.961516 9.584263 6.563032 47 H 6.612395 7.834053 3.474206 10.542287 7.678918 48 H 6.031919 6.810611 4.159315 11.274617 6.882059 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319492 1.554332 0.000000 14 C 4.742929 2.545998 1.563065 0.000000 15 C 5.808405 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952545 2.505983 1.501772 2.481234 17 C 7.157786 4.731247 4.782366 3.914766 4.693070 18 C 6.607506 4.329356 4.228262 3.662575 4.347081 19 C 10.255315 8.881935 8.854907 8.891197 9.230878 20 C 7.302617 5.296240 5.227623 4.916970 5.465820 21 C 8.277827 6.320326 6.464070 6.130414 6.765715 22 C 9.145688 7.396450 7.525169 7.324783 7.873889 23 C 9.144776 7.595419 7.558365 7.516200 7.905344 24 C 8.270938 6.769318 6.535590 6.570652 6.833238 25 C 7.307324 5.578835 5.286439 5.210643 5.525609 26 C 3.187483 2.502485 1.520228 2.534753 3.002501 27 C 3.545126 3.557051 2.528892 3.632018 3.689356 28 C 4.178252 4.690031 3.804089 4.784897 4.700314 29 C 4.499375 5.047050 4.346427 5.135890 5.141425 30 C 4.216912 4.365988 3.844300 4.425986 4.669967 31 C 3.567981 3.092200 2.557179 3.118705 3.627762 32 H 3.129982 4.451030 5.157890 6.590126 7.546893 33 H 1.080694 2.850102 3.517551 4.804594 5.818214 34 H 4.332327 2.655348 1.921438 2.481889 3.060535 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077279 5.684910 5.841265 4.953399 5.698789 37 H 8.520543 6.465046 6.754748 6.299444 7.054211 38 H 9.978365 8.251585 8.485384 8.259172 8.860077 39 H 8.524620 7.238966 6.883340 7.046528 7.167096 40 H 6.771483 5.112161 4.579701 4.582260 4.737731 41 H 3.838559 3.799117 2.721612 3.875421 3.839125 42 H 5.323761 6.092049 5.430716 6.189905 6.113281 43 H 4.887073 5.048849 4.694347 5.099588 5.383616 44 H 2.735375 1.090693 2.193077 2.816794 4.230339 45 H 3.311382 1.091217 2.181998 2.749840 4.184983 46 H 5.975595 4.208214 2.769951 2.165637 1.092299 47 H 6.773522 4.713260 3.507866 2.173174 1.093052 48 H 5.768966 4.234173 2.814751 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727200 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717160 3.032710 2.500882 3.717197 1.402933 22 C 5.972017 4.410611 3.771938 2.451386 2.424003 23 C 6.314827 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942599 3.759862 2.451936 2.424363 25 C 4.147831 3.760214 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717801 10.209229 6.708568 27 C 4.869854 7.216867 6.520711 10.430585 7.315171 28 C 6.130309 8.517753 7.879993 11.763739 8.699987 29 C 6.577018 8.976494 8.526250 12.819071 9.499195 30 C 5.863993 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713875 32 H 6.739373 7.894315 6.994670 8.745320 7.059643 33 H 5.679147 7.568727 7.151870 11.172778 7.997378 34 H 2.424751 4.144305 3.120731 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611386 2.941648 37 H 4.824655 2.747346 2.727752 4.584867 2.162750 38 H 6.863154 5.078819 4.648897 2.671866 3.409190 39 H 6.174699 5.882291 4.631281 2.673336 3.409524 40 H 3.765051 4.026053 2.680510 4.594612 2.152365 41 H 4.890857 7.114603 6.242681 9.660334 6.848279 42 H 7.645019 10.048100 9.606400 13.834814 10.572077 43 H 6.508520 8.761325 8.637668 13.546558 9.826083 44 H 3.365433 5.085539 4.956774 9.801679 6.065380 45 H 2.553876 3.867082 3.481360 8.045466 4.411942 46 H 2.756372 4.800558 4.171951 8.521968 5.053764 47 H 2.703923 4.534180 4.422464 9.434052 5.598215 48 H 3.435145 5.727660 5.398548 10.192764 6.505014 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970801 9.003479 8.954987 7.855391 6.654570 27 C 8.633080 9.528072 9.278427 8.067600 6.997933 28 C 10.019401 10.912672 10.638102 9.406795 8.363907 29 C 10.783252 11.777622 11.630055 10.452823 9.326666 30 C 10.267825 11.365261 11.381504 10.296967 9.078102 31 C 8.911579 10.035408 10.113939 9.080396 7.826855 32 H 7.815054 8.242716 7.965903 7.218358 6.735188 33 H 9.003861 9.957554 10.011636 9.117055 8.071506 34 H 5.037929 5.927041 5.773606 4.665932 3.477650 35 H 6.797534 8.063918 8.384377 7.524866 6.151451 36 H 2.939952 4.261261 5.278524 5.289159 4.289493 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182401 8.961114 8.579666 7.317736 6.351696 42 H 11.861988 12.843997 12.667140 11.470228 10.367488 43 H 11.001621 12.151918 12.251218 11.211996 9.959642 44 H 7.011086 8.165906 8.486416 7.727006 6.498535 45 H 5.331044 6.429770 6.739301 6.040858 4.858959 46 H 6.418156 7.396990 7.259366 6.092526 4.865244 47 H 6.812541 7.961426 8.093355 7.110585 5.799041 48 H 7.820032 8.912547 8.891837 7.767247 6.490873 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525023 5.434332 6.219978 7.009773 7.080847 33 H 3.016654 3.475619 3.844161 3.842931 3.421600 34 H 3.193086 3.611551 4.998401 5.878469 5.632736 35 H 2.760323 4.046644 5.007827 5.060246 4.100072 36 H 7.271956 8.292412 9.588925 10.018010 9.196487 37 H 8.273462 9.077562 10.450616 11.100106 10.459779 38 H 9.979040 10.546957 11.932402 12.768475 12.311808 39 H 8.082381 8.108484 9.392266 10.531058 10.517860 40 H 5.845003 6.075978 7.420115 8.429783 8.270147 41 H 2.146807 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733365 3.969328 4.898445 4.950045 4.022320 45 H 3.452970 4.466233 5.684618 6.107067 5.411057 46 H 3.330415 3.686624 4.788995 5.494753 5.261220 47 H 4.010462 4.750091 5.682116 6.005815 5.437562 48 H 2.665608 3.207446 3.968763 4.287147 3.890899 31 32 33 34 35 31 C 0.000000 32 H 6.388428 0.000000 33 H 2.974843 4.161635 0.000000 34 H 4.429262 4.948033 4.905836 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826260 8.696701 8.495393 5.183622 5.218129 37 H 9.080053 8.276712 9.182707 5.566885 6.814259 38 H 10.967379 8.990362 10.795897 6.949328 8.936983 39 H 9.379694 7.271958 9.393580 4.964556 8.061605 40 H 7.076875 6.391806 7.492018 2.708560 5.603823 41 H 3.371055 5.070001 4.050928 3.173844 4.530284 42 H 3.392062 7.770702 4.605261 6.933631 6.069753 43 H 2.137511 7.887343 3.957581 6.553600 4.570693 44 H 2.790854 5.162017 2.696442 3.638413 2.573030 45 H 4.093714 4.605173 3.798239 2.549037 3.051989 46 H 4.262052 7.297026 6.143944 2.625835 3.063587 47 H 4.436292 8.521726 6.748867 3.875793 2.519325 48 H 3.083323 7.767563 5.618445 3.725691 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325195 0.000000 38 H 4.727640 2.463699 0.000000 39 H 6.303101 4.962987 4.305985 0.000000 40 H 4.755961 4.301209 4.962263 2.478831 0.000000 41 H 8.189815 8.738301 10.001018 7.256674 5.387764 42 H 11.086179 12.184651 13.839251 11.506440 9.451089 43 H 9.709748 11.110131 13.067607 11.484883 9.192054 44 H 5.972032 7.013540 8.967422 8.253049 6.073526 45 H 4.766388 5.423607 7.242313 6.626312 4.570915 46 H 5.816778 6.864185 8.428456 6.312142 3.970650 47 H 5.434115 7.013598 8.902059 7.516055 5.117422 48 H 6.732824 8.113099 9.909844 8.021490 5.637000 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956636 2.524403 0.000000 44 H 4.456961 5.946334 4.501834 0.000000 45 H 4.540994 7.162565 6.063694 1.773791 0.000000 46 H 3.524716 6.459271 6.096523 4.759947 4.396382 47 H 4.917927 6.929743 6.018898 4.919120 4.841876 48 H 3.562170 5.192639 4.591940 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753301775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209418143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000034 -0.000010 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3176 1803. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000183 -0.000003326 -0.000002158 2 9 -0.000000342 -0.000001553 -0.000001008 3 9 0.000002485 0.000003109 0.000001396 4 8 0.000000712 0.000000878 0.000000149 5 7 -0.000002217 0.000001046 0.000000770 6 7 -0.000002217 0.000001559 0.000001764 7 7 -0.000003028 0.000002567 0.000002488 8 7 0.000000283 -0.000000948 -0.000000791 9 7 -0.000000160 0.000001777 0.000001034 10 6 -0.000002774 0.000002177 0.000002215 11 6 -0.000002456 0.000001126 0.000001613 12 6 -0.000001691 -0.000000810 0.000000037 13 6 0.000000304 0.000000165 -0.000000171 14 6 0.000000780 -0.000001572 -0.000000925 15 6 0.000002603 -0.000000905 -0.000001178 16 6 0.000000520 -0.000001659 -0.000001331 17 6 -0.000000633 -0.000002774 -0.000001860 18 6 0.000000048 -0.000001654 -0.000001062 19 6 0.000000052 0.000001011 0.000000861 20 6 0.000000005 -0.000000983 -0.000000428 21 6 -0.000000876 -0.000001345 -0.000000888 22 6 -0.000000566 -0.000000868 -0.000000377 23 6 -0.000000306 0.000000576 0.000000297 24 6 0.000000717 0.000000939 0.000000510 25 6 0.000000721 0.000000198 0.000000064 26 6 0.000000564 0.000000331 0.000000177 27 6 0.000001495 0.000001561 0.000000582 28 6 0.000001443 0.000001973 0.000001207 29 6 0.000001439 0.000001256 0.000000384 30 6 0.000000703 0.000000022 -0.000000186 31 6 0.000000029 -0.000000316 -0.000000087 32 1 -0.000003202 0.000003236 0.000002889 33 1 -0.000002369 0.000000889 0.000001183 34 1 0.000000508 0.000000431 0.000000381 35 1 0.000000372 -0.000001993 -0.000001459 36 1 -0.000000760 -0.000003602 -0.000002132 37 1 -0.000001539 -0.000002265 -0.000001153 38 1 -0.000001489 -0.000001108 -0.000000387 39 1 0.000001333 0.000001830 0.000000914 40 1 0.000001341 0.000000645 0.000000047 41 1 0.000001602 0.000002156 0.000001003 42 1 0.000001576 0.000001600 0.000000700 43 1 0.000000277 -0.000000562 -0.000000472 44 1 -0.000001946 -0.000000966 -0.000000349 45 1 -0.000001808 -0.000000676 0.000000063 46 1 0.000002883 -0.000000347 -0.000000979 47 1 0.000002917 -0.000001983 -0.000002052 48 1 0.000002849 -0.000000846 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003602 RMS 0.000001483 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 0.000000073 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 115 DE= -3.55D-11 DEPred=-1.91D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.84532210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91804 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56542 0.00000 0.00000 0.00001 0.00001 -1.56541 D15 2.57798 0.00000 0.00000 0.00002 0.00002 2.57800 D16 0.52829 0.00000 0.00000 0.00002 0.00002 0.52831 D17 1.46561 0.00000 0.00000 0.00002 0.00002 1.46563 D18 -0.67417 0.00000 0.00000 0.00002 0.00002 -0.67415 D19 -2.72386 0.00000 0.00000 0.00002 0.00002 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13384 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 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0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.019610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700012 2 9 0 -2.025398 10.793233 2.825095 3 9 0 2.451673 9.492860 0.044067 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086021 11.149278 5.102095 6 7 0 2.097039 10.862110 5.947817 7 7 0 2.723923 12.460368 4.473070 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815124 4.275754 11.919163 10 6 0 3.051922 11.675316 5.531692 11 6 0 1.478419 12.094218 4.228385 12 6 0 -0.145750 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372939 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295548 8.057925 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747220 11.215793 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088968 6.423709 10.051640 22 6 0 0.858297 5.861486 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811711 0.731407 29 6 0 0.380231 10.610024 0.125279 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018655 11.706872 6.015547 33 1 0 0.832301 12.479282 3.452397 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739349 7.102438 8.975452 37 1 0 -0.985506 6.858436 10.482489 38 1 0 0.698654 5.841867 11.965734 39 1 0 3.168189 4.945516 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969067 -0.887536 43 1 0 -1.546208 11.552201 0.428220 44 1 0 -0.971804 11.058744 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491638 6.482793 3.646401 47 1 0 -2.267367 6.486081 3.597057 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409642 3.872006 5.494759 2.820821 0.000000 6 N 5.900386 5.172101 6.070822 3.049360 1.349025 7 N 7.599716 5.296340 5.338192 4.397082 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042051 8.930290 10.058118 10 C 7.183439 5.820903 5.936113 3.981188 2.079912 11 C 6.562091 3.992308 5.022231 3.733603 1.345459 12 C 4.052526 3.007925 5.791905 2.422980 1.441442 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033850 5.280172 19 C 8.185550 11.506148 12.151091 7.896967 9.060641 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701472 8.664033 10.771540 6.005363 6.943313 22 C 6.076017 9.885449 11.550580 6.884259 7.844889 23 C 6.760732 10.151467 11.126323 6.686703 7.898273 24 C 6.290505 9.250266 9.836084 5.538529 7.058395 25 C 4.973170 7.935838 8.919434 4.408857 6.047630 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577841 29 C 7.845135 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794862 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895238 6.558647 4.701456 3.121802 33 H 6.741803 3.376791 4.812255 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427795 8.671776 11.301108 6.508265 7.186876 38 H 6.778390 10.746524 12.590829 7.903386 8.684941 39 H 7.116039 9.694860 9.675324 5.733497 7.398528 40 H 4.910516 7.321676 7.927383 3.573671 5.574355 41 H 6.562864 4.515395 2.593793 2.245380 3.690077 42 H 8.884020 4.509231 2.597788 5.988426 6.018290 43 H 7.362231 2.559426 4.513481 5.764925 5.379227 44 H 4.116286 2.312026 6.117378 3.363946 2.073312 45 H 3.467052 3.840518 6.736783 2.723479 2.044203 46 H 4.223231 4.648318 5.540793 2.597673 5.136548 47 H 3.519794 4.382469 6.628257 3.930017 5.937656 48 H 4.645535 3.479585 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464170 13 C 3.271241 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158157 10.330160 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970718 7.986571 2.304866 7.760595 7.291199 18 C 5.179647 7.298705 1.376074 6.856900 6.481158 19 C 8.123495 10.249063 6.472282 1.163106 8.961512 20 C 5.543227 7.773827 2.454793 5.390105 6.759358 21 C 6.428016 8.687580 3.724284 4.831489 7.607529 22 C 7.140825 9.393395 4.867667 3.508739 8.206809 23 C 7.074989 9.270479 5.075588 2.592414 8.036626 24 C 6.278096 8.416233 4.238682 3.510313 7.233344 25 C 5.461843 7.628924 2.857962 4.833288 6.554368 26 C 3.973121 4.237704 4.397290 11.261237 4.555877 27 C 4.306021 4.256418 5.162085 11.415143 4.607959 28 C 5.374665 4.788530 6.517170 12.725477 5.426382 29 C 6.075601 5.274463 7.189313 13.820896 6.123894 30 C 5.844858 5.255013 6.664906 13.702742 6.084059 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305853 9.492925 1.081520 33 H 3.231397 2.149503 6.096889 12.160642 3.145877 34 H 3.215206 4.952791 1.886204 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833181 8.878412 3.348575 7.721184 8.143066 37 H 6.789311 9.014134 4.065519 5.637404 8.000847 38 H 7.960757 10.200308 5.828468 3.488161 8.997994 39 H 6.553320 8.562998 4.881170 3.491554 7.378245 40 H 5.082741 7.125011 2.510179 5.649857 6.142180 41 H 4.087117 4.311842 4.908375 10.601509 4.392283 42 H 7.013994 5.981906 8.265831 14.819538 6.933733 43 H 6.649468 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056100 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136072 3.755719 46 H 5.583563 6.837734 2.961508 9.584248 6.563035 47 H 6.612393 7.834059 3.474205 10.542281 7.678919 48 H 6.031908 6.810614 4.159309 11.274604 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731231 4.782359 3.914766 4.693076 18 C 6.607502 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881936 8.854905 8.891193 9.230868 20 C 7.302619 5.296235 5.227620 4.916969 5.465817 21 C 8.277782 6.320287 6.464046 6.130406 6.765717 22 C 9.145653 7.396419 7.525149 7.324775 7.873889 23 C 9.144789 7.595419 7.558363 7.516197 7.905336 24 C 8.270999 6.769350 6.535609 6.570654 6.833222 25 C 7.307385 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557046 2.528891 3.632023 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499370 5.047045 4.346427 5.135894 5.141436 30 C 4.216906 4.365985 3.844300 4.425989 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804600 5.818228 34 H 4.332344 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953400 5.698797 37 H 8.520456 6.464977 6.754706 6.299429 7.054218 38 H 9.978302 8.251536 8.485354 8.259162 8.860080 39 H 8.524719 7.239022 6.883374 7.046535 7.167075 40 H 6.771590 5.112230 4.579747 4.582269 4.737705 41 H 3.838569 3.799112 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113293 43 H 4.887065 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577021 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739377 7.894310 6.994675 8.745349 7.059655 33 H 5.679146 7.568706 7.151864 11.172792 7.997379 34 H 2.424749 4.144300 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826081 44 H 3.365426 5.085522 4.956765 9.801681 6.065375 45 H 2.553873 3.867065 3.481351 8.045468 4.411938 46 H 2.756371 4.800561 4.171947 8.521954 5.053757 47 H 2.703928 4.534196 4.422470 9.434046 5.598218 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855409 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997954 28 C 10.019378 10.912650 10.638098 9.406813 8.363928 29 C 10.783229 11.777601 11.630052 10.452841 9.326686 30 C 10.267802 11.365241 11.381502 10.296984 9.078121 31 C 8.911556 10.035388 10.113937 9.080413 7.826874 32 H 7.815013 8.242684 7.965929 7.218443 6.735269 33 H 9.003816 9.957519 10.011647 9.117110 8.071561 34 H 5.037906 5.927022 5.773602 4.665950 3.477673 35 H 6.797526 8.063912 8.384375 7.524871 6.151457 36 H 2.939961 4.261266 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579662 7.317755 6.351719 42 H 11.861965 12.843975 12.667137 11.470246 10.367508 43 H 11.001600 12.151899 12.251216 11.212013 9.959660 44 H 7.011048 8.165876 8.486417 7.727036 6.498567 45 H 5.331002 6.429737 6.739302 6.040892 4.858998 46 H 6.418156 7.396987 7.259353 6.092504 4.865222 47 H 6.812559 7.961439 8.093351 7.110564 5.799020 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434305 6.219943 7.009741 7.080824 33 H 3.016672 3.475642 3.844181 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196485 37 H 8.273421 9.077521 10.450575 11.100066 10.459738 38 H 9.979008 10.546924 11.932368 12.768442 12.311777 39 H 8.082415 8.108520 9.392301 10.531092 10.517892 40 H 5.845046 6.076024 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411056 46 H 3.330423 3.686640 4.789013 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437566 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948041 4.905856 0.000000 35 H 2.820245 7.100361 4.729302 3.486571 0.000000 36 H 7.826255 8.696693 8.495368 5.183616 5.218130 37 H 9.080012 8.276626 9.182621 5.566847 6.814244 38 H 10.967348 8.990296 10.795835 6.949300 8.936973 39 H 9.379726 7.272093 9.393672 4.964589 8.061614 40 H 7.076913 6.391940 7.492117 2.708616 5.603834 41 H 3.371056 5.069974 4.050954 3.173845 4.530288 42 H 3.392062 7.770666 4.605270 6.933632 6.069756 43 H 2.137511 7.887322 3.957579 6.553600 4.570695 44 H 2.790851 5.162018 2.696429 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549039 3.051992 46 H 4.262059 7.297026 6.143967 2.625830 3.063587 47 H 4.436293 8.521727 6.748876 3.875792 2.519324 48 H 3.083327 7.767553 5.618461 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738261 10.000985 7.256712 5.387814 42 H 11.086179 12.184610 13.839217 11.506474 9.451129 43 H 9.709745 11.110092 13.067576 11.484915 9.192090 44 H 5.972014 7.013472 8.967375 8.253100 6.073587 45 H 4.766369 5.423532 7.242263 6.626369 4.570988 46 H 5.816782 6.864191 8.428457 6.312113 3.970615 47 H 5.434133 7.013629 8.902081 7.516023 5.117380 48 H 6.732833 8.113101 9.909843 8.021470 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501832 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524733 6.459288 6.096532 4.759945 4.396382 47 H 4.917937 6.929753 6.018901 4.919116 4.841878 48 H 3.562176 5.192651 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756490574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212606712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000038 0.000011 -0.000017 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2344 1310. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000293 -0.000003270 -0.000002073 2 9 -0.000000522 -0.000001516 -0.000000888 3 9 0.000002369 0.000003117 0.000001514 4 8 0.000000719 0.000000844 0.000000481 5 7 -0.000002244 0.000000634 0.000001217 6 7 -0.000002447 0.000001494 0.000001574 7 7 -0.000002909 0.000002328 0.000002443 8 7 0.000000504 -0.000001012 -0.000000853 9 7 -0.000000022 0.000001646 0.000001173 10 6 -0.000002857 0.000002518 0.000002213 11 6 -0.000002440 0.000001304 0.000001336 12 6 -0.000001401 -0.000000162 0.000000166 13 6 0.000000058 -0.000000220 -0.000000061 14 6 0.000000901 -0.000001165 -0.000001153 15 6 0.000002427 -0.000001145 -0.000001413 16 6 0.000000355 -0.000001798 -0.000001222 17 6 -0.000000427 -0.000002877 -0.000001791 18 6 -0.000000094 -0.000001626 -0.000001010 19 6 -0.000000117 0.000001190 0.000000717 20 6 -0.000000086 -0.000000888 -0.000000675 21 6 -0.000000893 -0.000001447 -0.000000642 22 6 -0.000001010 -0.000000700 -0.000000244 23 6 0.000000097 0.000000341 0.000000329 24 6 0.000000768 0.000000943 0.000000442 25 6 0.000000753 0.000000318 -0.000000070 26 6 0.000000642 0.000000340 0.000000042 27 6 0.000001276 0.000001522 0.000000771 28 6 0.000001742 0.000001988 0.000000770 29 6 0.000001287 0.000001229 0.000000534 30 6 0.000000553 0.000000048 -0.000000055 31 6 0.000000352 -0.000000371 -0.000000452 32 1 -0.000003216 0.000003167 0.000002951 33 1 -0.000002374 0.000000925 0.000001163 34 1 0.000000603 0.000000539 0.000000085 35 1 0.000000450 -0.000002037 -0.000001449 36 1 -0.000000865 -0.000003527 -0.000002189 37 1 -0.000001498 -0.000002351 -0.000001171 38 1 -0.000001499 -0.000001143 -0.000000377 39 1 0.000001374 0.000001870 0.000000889 40 1 0.000001371 0.000000650 0.000000123 41 1 0.000001637 0.000002130 0.000001044 42 1 0.000001626 0.000001598 0.000000652 43 1 0.000000305 -0.000000567 -0.000000438 44 1 -0.000001918 -0.000001069 -0.000000151 45 1 -0.000001830 -0.000000735 -0.000000060 46 1 0.000002965 -0.000000338 -0.000000939 47 1 0.000002979 -0.000001900 -0.000002009 48 1 0.000002846 -0.000000820 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001481 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 0.000000038 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= -4.09D-12 DEPred=-3.02D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.73633481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.061635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979335 6.700014 2 9 0 -2.025396 10.793242 2.825097 3 9 0 2.451661 9.492843 0.044059 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086028 11.149277 5.102095 6 7 0 2.097042 10.862110 5.947822 7 7 0 2.723941 12.460352 4.473065 8 7 0 -0.528070 7.361689 6.474258 9 7 0 3.815127 4.275761 11.919165 10 6 0 3.051931 11.675306 5.531693 11 6 0 1.478436 12.094207 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372946 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201400 7.295544 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017752 4.747226 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088987 6.423673 10.051639 22 6 0 0.858279 5.861451 10.892575 23 6 0 2.036642 5.325518 10.352126 24 6 0 2.254669 5.360356 8.967737 25 6 0 1.298031 5.921812 8.135593 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196453 9.331174 2.025183 28 6 0 1.340229 9.811700 0.731401 29 6 0 0.380224 10.610016 0.125274 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018663 11.706860 6.015552 33 1 0 0.832323 12.479270 3.452384 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950302 4.120632 36 1 0 -2.739354 7.102433 8.975451 37 1 0 -0.985541 6.858367 10.482486 38 1 0 0.698621 5.841802 11.965730 39 1 0 3.168224 4.945589 8.554079 40 1 0 1.458414 5.944594 7.063057 41 1 0 1.968570 8.716724 2.471409 42 1 0 0.527753 10.969056 -0.887542 43 1 0 -1.546210 11.552202 0.428219 44 1 0 -0.971798 11.058752 4.865906 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491644 6.482800 3.646400 47 1 0 -2.267374 6.486089 3.597064 48 1 0 -1.343696 7.408182 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494766 2.820818 0.000000 6 N 5.900391 5.172103 6.070837 3.049362 1.349025 7 N 7.599725 5.296344 5.338196 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733885 4.339812 9 N 9.345939 12.621068 13.042052 8.930292 10.058114 10 C 7.183445 5.820907 5.936127 3.981184 2.079912 11 C 6.562101 3.992311 5.022229 3.733593 1.345459 12 C 4.052535 3.007925 5.791908 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744945 3.805656 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296614 9.523715 4.946850 5.864756 18 C 2.542175 6.307131 8.760775 4.033853 5.280175 19 C 8.185551 11.506149 12.151092 7.896969 9.060637 20 C 3.980607 7.581421 9.433486 4.692538 5.971660 21 C 4.701471 8.664048 10.771553 6.005378 6.943341 22 C 6.076017 9.885462 11.550592 6.884272 7.844912 23 C 6.760733 10.151469 11.126324 6.686705 7.898270 24 C 6.290507 9.250256 9.836071 5.538516 7.058365 25 C 4.973173 7.935828 8.919419 4.408842 6.047598 26 C 5.252983 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921914 2.347262 3.613300 4.794862 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972925 6.895241 6.558666 4.701454 3.121802 33 H 6.741816 3.376794 4.812243 4.220641 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783316 37 H 4.427793 8.671802 11.301132 6.508290 7.186927 38 H 6.778389 10.746543 12.590849 7.903405 8.684979 39 H 7.116042 9.694843 9.675299 5.733474 7.398478 40 H 4.910521 7.321655 7.927354 3.573636 5.574296 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362234 2.559426 4.513481 5.764925 5.379232 44 H 4.116297 2.312027 6.117381 3.363946 2.073313 45 H 3.467061 3.840517 6.736786 2.723479 2.044203 46 H 4.223228 4.648317 5.540782 2.597673 5.136546 47 H 3.519785 4.382471 6.628250 3.930017 5.937655 48 H 4.645530 3.479584 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369985 0.000000 9 N 9.054764 11.118571 7.617961 0.000000 10 C 1.321463 1.358149 5.684376 9.804873 0.000000 11 C 2.203912 1.321067 5.609525 11.213226 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271244 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158159 10.330165 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970722 7.986579 2.304866 7.760597 7.291203 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123487 10.249051 6.472283 1.163106 8.961499 20 C 5.543225 7.773823 2.454793 5.390106 6.759353 21 C 6.428045 8.687609 3.724288 4.831489 7.607557 22 C 7.140848 9.393418 4.867670 3.508739 8.206831 23 C 7.074983 9.270469 5.075589 2.592414 8.036616 24 C 6.278060 8.416189 4.238680 3.510314 7.233300 25 C 5.461804 7.628881 2.857959 4.833288 6.554323 26 C 3.973128 4.237704 4.397291 11.261238 4.555882 27 C 4.306033 4.256419 5.162084 11.415145 4.607968 28 C 5.374678 4.788534 6.517169 12.725478 5.426394 29 C 6.075613 5.274470 7.189313 13.820898 6.123907 30 C 5.844867 5.255020 6.664907 13.702743 6.084068 31 C 4.863506 4.757731 5.332415 12.488345 5.351305 32 H 2.100195 2.150191 6.305847 9.492908 1.081520 33 H 3.231397 2.149503 6.096886 12.160635 3.145877 34 H 3.215205 4.952781 1.886205 8.089022 4.320763 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833186 8.878421 3.348575 7.721188 8.143072 37 H 6.789363 9.014191 4.065527 5.637403 8.000902 38 H 7.960797 10.200350 5.828472 3.488161 8.998036 39 H 6.553260 8.562927 4.881167 3.491555 7.378173 40 H 5.082672 7.124937 2.510172 5.649857 6.142104 41 H 4.087130 4.311839 4.908374 10.601511 4.392291 42 H 7.014007 5.981915 8.265830 14.819540 6.933747 43 H 6.649475 5.951445 7.426411 14.619588 6.870480 44 H 3.259906 3.972064 4.056102 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583565 6.837726 2.961512 9.584255 6.563031 47 H 6.612393 7.834055 3.474205 10.542283 7.678918 48 H 6.031914 6.810612 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157778 4.731240 4.782363 3.914766 4.693073 18 C 6.607505 4.329353 4.228261 3.662575 4.347081 19 C 10.255322 8.881936 8.854906 8.891195 9.230873 20 C 7.302619 5.296238 5.227622 4.916970 5.465818 21 C 8.277811 6.320312 6.464061 6.130411 6.765715 22 C 9.145676 7.396439 7.525162 7.324780 7.873888 23 C 9.144783 7.595420 7.558364 7.516199 7.905340 24 C 8.270963 6.769331 6.535597 6.570652 6.833230 25 C 7.307349 5.578849 5.286448 5.210644 5.525602 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784900 4.700320 29 C 4.499372 5.047047 4.346427 5.135892 5.141430 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332335 2.655349 1.921439 2.481889 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520510 6.465020 6.754732 6.299439 7.054214 38 H 9.978342 8.251567 8.485373 8.259168 8.860077 39 H 8.524660 7.238989 6.883353 7.046530 7.167086 40 H 6.771526 5.112188 4.579719 4.582263 4.737720 41 H 3.838562 3.799114 2.721611 3.875424 3.839131 42 H 5.323757 6.092046 5.430716 6.189908 6.113287 43 H 4.887070 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717198 1.402933 22 C 5.972016 4.410612 3.771937 2.451386 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574172 11.411025 7.713875 32 H 6.739374 7.894312 6.994672 8.745333 7.059649 33 H 5.679147 7.568717 7.151868 11.172785 7.997380 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365430 5.085532 4.956771 9.801681 6.065379 45 H 2.553874 3.867074 3.481357 8.045468 4.411941 46 H 2.756371 4.800559 4.171949 8.521961 5.053760 47 H 2.703925 4.534187 4.422466 9.434048 5.598215 48 H 3.435145 5.727663 5.398547 10.192758 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855398 6.654578 27 C 8.633070 9.528063 9.278425 8.067606 6.997940 28 C 10.019392 10.912662 10.638100 9.406800 8.363914 29 C 10.783244 11.777614 11.630053 10.452829 9.326673 30 C 10.267817 11.365254 11.381503 10.296973 9.078109 31 C 8.911571 10.035401 10.113938 9.080403 7.826863 32 H 7.815040 8.242705 7.965915 7.218393 6.735220 33 H 9.003845 9.957542 10.011642 9.117078 8.071529 34 H 5.037920 5.927034 5.773604 4.665939 3.477659 35 H 6.797531 8.063916 8.384376 7.524868 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182391 8.961104 8.579663 7.317742 6.351704 42 H 11.861979 12.843988 12.667138 11.470234 10.367495 43 H 11.001614 12.151912 12.251218 11.212003 9.959649 44 H 7.011072 8.165896 8.486418 7.727019 6.498548 45 H 5.331029 6.429759 6.739303 6.040872 4.858975 46 H 6.418155 7.396988 7.259359 6.092516 4.865234 47 H 6.812548 7.961430 8.093352 7.110575 5.799032 48 H 7.820031 8.912545 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009756 7.080835 33 H 3.016663 3.475629 3.844170 3.842937 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588924 10.018010 9.196487 37 H 8.273447 9.077546 10.450600 11.100091 10.459764 38 H 9.979028 10.546943 11.932388 12.768462 12.311797 39 H 8.082394 8.108496 9.392278 10.531070 10.517872 40 H 5.845020 6.075995 7.420131 8.429798 8.270161 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022319 45 H 3.452970 4.466231 5.684616 6.107065 5.411057 46 H 3.330418 3.686631 4.789003 5.494761 5.261224 47 H 4.010463 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948035 4.905845 0.000000 35 H 2.820245 7.100360 4.729303 3.486571 0.000000 36 H 7.826259 8.696697 8.495382 5.183619 5.218129 37 H 9.080039 8.276681 9.182674 5.566870 6.814254 38 H 10.967368 8.990339 10.795874 6.949317 8.936980 39 H 9.379706 7.272011 9.393618 4.964569 8.061608 40 H 7.076890 6.391859 7.492058 2.708582 5.603827 41 H 3.371056 5.069985 4.050940 3.173843 4.530287 42 H 3.392062 7.770683 4.605265 6.933631 6.069755 43 H 2.137511 7.887333 3.957581 6.553600 4.570695 44 H 2.790853 5.162017 2.696436 3.638414 2.573029 45 H 4.093714 4.605176 3.798236 2.549039 3.051990 46 H 4.262054 7.297024 6.143955 2.625832 3.063587 47 H 4.436293 8.521725 6.748872 3.875792 2.519325 48 H 3.083325 7.767557 5.618453 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738285 10.001004 7.256687 5.387783 42 H 11.086180 12.184636 13.839238 11.506452 9.451104 43 H 9.709748 11.110118 13.067596 11.484895 9.192068 44 H 5.972024 7.013515 8.967405 8.253070 6.073551 45 H 4.766379 5.423579 7.242295 6.626335 4.570945 46 H 5.816780 6.864187 8.428455 6.312129 3.970635 47 H 5.434123 7.013610 8.902067 7.516041 5.117404 48 H 6.732828 8.113100 9.909843 8.021480 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501834 0.000000 45 H 4.540992 7.162563 6.063695 1.773791 0.000000 46 H 3.524724 6.459279 6.096526 4.759946 4.396382 47 H 4.917932 6.929748 6.018900 4.919119 4.841877 48 H 3.562174 5.192645 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754848066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210964317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000250 -0.000003272 -0.000002170 2 9 -0.000000411 -0.000001549 -0.000000924 3 9 0.000002393 0.000003125 0.000001472 4 8 0.000000677 0.000000878 0.000000350 5 7 -0.000002026 0.000000878 0.000000914 6 7 -0.000002387 0.000001459 0.000001588 7 7 -0.000003011 0.000002429 0.000002198 8 7 0.000000380 -0.000001010 -0.000000685 9 7 -0.000000050 0.000001692 0.000001141 10 6 -0.000002898 0.000002333 0.000002464 11 6 -0.000002552 0.000001294 0.000001575 12 6 -0.000001556 -0.000000478 0.000000109 13 6 0.000000246 -0.000000015 -0.000000150 14 6 0.000000812 -0.000001391 -0.000001039 15 6 0.000002541 -0.000001054 -0.000001311 16 6 0.000000404 -0.000001714 -0.000001272 17 6 -0.000000416 -0.000002870 -0.000001818 18 6 0.000000001 -0.000001616 -0.000001107 19 6 -0.000000068 0.000001111 0.000000754 20 6 -0.000000056 -0.000000928 -0.000000579 21 6 -0.000000836 -0.000001394 -0.000000786 22 6 -0.000000756 -0.000000782 -0.000000309 23 6 -0.000000161 0.000000495 0.000000289 24 6 0.000000709 0.000000940 0.000000453 25 6 0.000000717 0.000000231 0.000000054 26 6 0.000000595 0.000000361 0.000000106 27 6 0.000001368 0.000001566 0.000000660 28 6 0.000001640 0.000001952 0.000000981 29 6 0.000001363 0.000001243 0.000000465 30 6 0.000000627 0.000000049 -0.000000161 31 6 0.000000191 -0.000000378 -0.000000203 32 1 -0.000003167 0.000003212 0.000002924 33 1 -0.000002323 0.000000876 0.000001225 34 1 0.000000568 0.000000472 0.000000262 35 1 0.000000401 -0.000002010 -0.000001458 36 1 -0.000000818 -0.000003575 -0.000002147 37 1 -0.000001537 -0.000002287 -0.000001162 38 1 -0.000001490 -0.000001120 -0.000000396 39 1 0.000001346 0.000001847 0.000000906 40 1 0.000001350 0.000000648 0.000000085 41 1 0.000001609 0.000002152 0.000001010 42 1 0.000001603 0.000001600 0.000000672 43 1 0.000000288 -0.000000560 -0.000000461 44 1 -0.000001929 -0.000001034 -0.000000256 45 1 -0.000001821 -0.000000706 -0.000000007 46 1 0.000002903 -0.000000335 -0.000000964 47 1 0.000002939 -0.000001940 -0.000002028 48 1 0.000002846 -0.000000825 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 DE= 3.09D-11 DEPred=-1.06D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.06070746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-7.998718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700013 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492858 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086021 11.149278 5.102095 6 7 0 2.097039 10.862111 5.947817 7 7 0 2.723925 12.460367 4.473069 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815124 4.275754 11.919163 10 6 0 3.051923 11.675315 5.531692 11 6 0 1.478421 12.094217 4.228383 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367627 15 6 0 -1.372939 7.095176 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201397 7.295548 8.057925 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747220 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423705 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254651 5.360318 8.967732 25 6 0 1.298015 5.921777 8.135588 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018656 11.706872 6.015547 33 1 0 0.832304 12.479281 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950294 4.120628 36 1 0 -2.739349 7.102439 8.975452 37 1 0 -0.985511 6.858427 10.482489 38 1 0 0.698649 5.841858 11.965734 39 1 0 3.168193 4.945525 8.554072 40 1 0 1.458385 5.944534 7.063049 41 1 0 1.968577 8.716732 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971803 11.058745 4.865906 45 1 0 -0.284880 10.075110 6.172403 46 1 0 -0.491638 6.482794 3.646401 47 1 0 -2.267367 6.486082 3.597058 48 1 0 -1.343685 7.408175 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900386 5.172101 6.070824 3.049360 1.349025 7 N 7.599717 5.296340 5.338193 4.397081 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042052 8.930291 10.058119 10 C 7.183440 5.820904 5.936115 3.981187 2.079912 11 C 6.562092 3.992308 5.022231 3.733602 1.345459 12 C 4.052526 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280172 19 C 8.185550 11.506148 12.151091 7.896968 9.060641 20 C 3.980606 7.581418 9.433486 4.692536 5.971660 21 C 4.701471 8.664035 10.771542 6.005365 6.943317 22 C 6.076017 9.885451 11.550582 6.884261 7.844892 23 C 6.760732 10.151468 11.126324 6.686704 7.898273 24 C 6.290505 9.250264 9.836082 5.538527 7.058392 25 C 4.973171 7.935837 8.919432 4.408855 6.047627 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895238 6.558650 4.701456 3.121802 33 H 6.741804 3.376791 4.812254 4.220652 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671779 11.301111 6.508268 7.186882 38 H 6.778390 10.746527 12.590832 7.903389 8.684946 39 H 7.116039 9.694858 9.675321 5.733494 7.398523 40 H 4.910517 7.321673 7.927379 3.573667 5.574348 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116286 2.312026 6.117379 3.363946 2.073313 45 H 3.467053 3.840518 6.736783 2.723479 2.044203 46 H 4.223231 4.648318 5.540791 2.597672 5.136548 47 H 3.519794 4.382469 6.628256 3.930017 5.937656 48 H 4.645535 3.479585 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271241 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158157 10.330160 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970718 7.986572 2.304866 7.760595 7.291199 18 C 5.179647 7.298706 1.376074 6.856900 6.481158 19 C 8.123495 10.249063 6.472282 1.163106 8.961511 20 C 5.543228 7.773827 2.454793 5.390105 6.759358 21 C 6.428021 8.687584 3.724285 4.831489 7.607533 22 C 7.140829 9.393399 4.867667 3.508739 8.206812 23 C 7.074989 9.270479 5.075588 2.592414 8.036626 24 C 6.278093 8.416228 4.238682 3.510313 7.233340 25 C 5.461838 7.628920 2.857961 4.833288 6.554363 26 C 3.973122 4.237704 4.397291 11.261237 4.555878 27 C 4.306022 4.256418 5.162085 11.415144 4.607960 28 C 5.374667 4.788531 6.517170 12.725477 5.426384 29 C 6.075603 5.274464 7.189313 13.820897 6.123896 30 C 5.844859 5.255014 6.664907 13.702742 6.084060 31 C 4.863501 4.757728 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492925 1.081520 33 H 3.231397 2.149503 6.096889 12.160642 3.145877 34 H 3.215206 4.952790 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833181 8.878413 3.348575 7.721185 8.143066 37 H 6.789318 9.014142 4.065520 5.637404 8.000854 38 H 7.960763 10.200314 5.828469 3.488161 8.998001 39 H 6.553314 8.562990 4.881170 3.491554 7.378237 40 H 5.082733 7.125002 2.510178 5.649857 6.142171 41 H 4.087119 4.311842 4.908375 10.601510 4.392284 42 H 7.013996 5.981907 8.265831 14.819539 6.933735 43 H 6.649469 5.951438 7.426411 14.619587 6.870472 44 H 3.259907 3.972061 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740975 9.136072 3.755718 46 H 5.583563 6.837733 2.961509 9.584248 6.563034 47 H 6.612393 7.834058 3.474205 10.542281 7.678919 48 H 6.031909 6.810614 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607503 4.329348 4.228259 3.662574 4.347081 19 C 10.255330 8.881937 8.854906 8.891194 9.230869 20 C 7.302619 5.296236 5.227621 4.916969 5.465817 21 C 8.277787 6.320291 6.464048 6.130407 6.765717 22 C 9.145657 7.396422 7.525151 7.324776 7.873889 23 C 9.144789 7.595420 7.558363 7.516198 7.905336 24 C 8.270995 6.769348 6.535607 6.570654 6.833223 25 C 7.307381 5.578868 5.286460 5.210647 5.525595 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520463 6.464983 6.754709 6.299430 7.054218 38 H 9.978308 8.251541 8.485356 8.259162 8.860080 39 H 8.524712 7.239018 6.883371 7.046534 7.167076 40 H 6.771583 5.112225 4.579744 4.582269 4.737707 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887065 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184983 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046597 31 C 4.512832 6.827460 6.574170 11.411025 7.713873 32 H 6.739377 7.894310 6.994675 8.745349 7.059655 33 H 5.679146 7.568707 7.151864 11.172792 7.997379 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826081 44 H 3.365426 5.085522 4.956765 9.801681 6.065375 45 H 2.553873 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171947 8.521955 5.053757 47 H 2.703927 4.534195 4.422469 9.434046 5.598217 48 H 3.435145 5.727666 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855408 6.654589 27 C 8.633058 9.528052 9.278424 8.067617 6.997953 28 C 10.019380 10.912652 10.638099 9.406811 8.363926 29 C 10.783231 11.777603 11.630052 10.452839 9.326685 30 C 10.267804 11.365243 11.381502 10.296983 9.078119 31 C 8.911558 10.035390 10.113937 9.080412 7.826873 32 H 7.815017 8.242687 7.965929 7.218438 6.735264 33 H 9.003820 9.957522 10.011647 9.117107 8.071557 34 H 5.037908 5.927023 5.773603 4.665948 3.477671 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961094 8.579663 7.317754 6.351717 42 H 11.861966 12.843977 12.667137 11.470245 10.367506 43 H 11.001601 12.151901 12.251217 11.212012 9.959659 44 H 7.011051 8.165879 8.486417 7.727034 6.498565 45 H 5.331006 6.429740 6.739302 6.040890 4.858995 46 H 6.418156 7.396987 7.259353 6.092505 4.865223 47 H 6.812557 7.961437 8.093350 7.110565 5.799021 48 H 7.820031 8.912543 8.891826 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219946 7.009743 7.080825 33 H 3.016671 3.475640 3.844180 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273424 9.077524 10.450578 11.100069 10.459742 38 H 9.979011 10.546926 11.932370 12.768445 12.311779 39 H 8.082412 8.108517 9.392299 10.531089 10.517890 40 H 5.845043 6.076021 7.420155 8.429820 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022317 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429262 4.948040 4.905855 0.000000 35 H 2.820245 7.100361 4.729302 3.486571 0.000000 36 H 7.826256 8.696693 8.495369 5.183616 5.218130 37 H 9.080016 8.276633 9.182628 5.566850 6.814246 38 H 10.967351 8.990303 10.795840 6.949302 8.936974 39 H 9.379724 7.272084 9.393666 4.964586 8.061613 40 H 7.076910 6.391931 7.492110 2.708612 5.603833 41 H 3.371056 5.069975 4.050953 3.173844 4.530288 42 H 3.392062 7.770668 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696430 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549039 3.051992 46 H 4.262058 7.297026 6.143965 2.625830 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738265 10.000987 7.256709 5.387811 42 H 11.086179 12.184613 13.839220 11.506472 9.451126 43 H 9.709745 11.110095 13.067579 11.484913 9.192087 44 H 5.972014 7.013477 8.967379 8.253097 6.073583 45 H 4.766370 5.423539 7.242267 6.626365 4.570983 46 H 5.816782 6.864190 8.428457 6.312115 3.970617 47 H 5.434132 7.013626 8.902079 7.516024 5.117382 48 H 6.732832 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756251927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212368082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2205. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 917 683. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000269 -0.000003278 -0.000002082 2 9 -0.000000497 -0.000001519 -0.000000899 3 9 0.000002380 0.000003115 0.000001501 4 8 0.000000713 0.000000849 0.000000452 5 7 -0.000002223 0.000000667 0.000001172 6 7 -0.000002430 0.000001508 0.000001550 7 7 -0.000002898 0.000002367 0.000002371 8 7 0.000000466 -0.000000988 -0.000000873 9 7 -0.000000023 0.000001653 0.000001170 10 6 -0.000002885 0.000002466 0.000002288 11 6 -0.000002439 0.000001282 0.000001416 12 6 -0.000001438 -0.000000241 0.000000148 13 6 0.000000105 -0.000000160 -0.000000076 14 6 0.000000874 -0.000001216 -0.000001127 15 6 0.000002460 -0.000001123 -0.000001386 16 6 0.000000391 -0.000001785 -0.000001235 17 6 -0.000000475 -0.000002868 -0.000001782 18 6 -0.000000102 -0.000001607 -0.000001052 19 6 -0.000000294 0.000001282 0.000000558 20 6 -0.000000070 -0.000000905 -0.000000635 21 6 -0.000000857 -0.000001459 -0.000000589 22 6 -0.000000809 -0.000000790 -0.000000321 23 6 0.000000099 0.000000342 0.000000380 24 6 0.000000744 0.000000934 0.000000619 25 6 0.000000819 0.000000265 -0.000000039 26 6 0.000000620 0.000000346 0.000000068 27 6 0.000001300 0.000001525 0.000000749 28 6 0.000001711 0.000001986 0.000000806 29 6 0.000001290 0.000001235 0.000000522 30 6 0.000000573 0.000000044 -0.000000072 31 6 0.000000322 -0.000000365 -0.000000415 32 1 -0.000003215 0.000003183 0.000002933 33 1 -0.000002369 0.000000921 0.000001162 34 1 0.000000596 0.000000526 0.000000123 35 1 0.000000439 -0.000002034 -0.000001449 36 1 -0.000000855 -0.000003541 -0.000002178 37 1 -0.000001524 -0.000002341 -0.000001176 38 1 -0.000001518 -0.000001141 -0.000000416 39 1 0.000001345 0.000001895 0.000000886 40 1 0.000001365 0.000000669 0.000000095 41 1 0.000001636 0.000002131 0.000001038 42 1 0.000001622 0.000001597 0.000000660 43 1 0.000000307 -0.000000569 -0.000000440 44 1 -0.000001919 -0.000001058 -0.000000171 45 1 -0.000001829 -0.000000732 -0.000000045 46 1 0.000002948 -0.000000337 -0.000000946 47 1 0.000002967 -0.000001910 -0.000002013 48 1 0.000002845 -0.000000821 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001481 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 0.000000042 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -3.77D-11 DEPred=-8.00D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.39595071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 -0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000025 0.000004 NO Predicted change in Energy=-1.305543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025395 10.793245 2.825098 3 9 0 2.451657 9.492838 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086030 11.149277 5.102094 6 7 0 2.097043 10.862110 5.947822 7 7 0 2.723945 12.460349 4.473063 8 7 0 -0.528070 7.361691 6.474258 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051934 11.675305 5.531693 11 6 0 1.478439 12.094206 4.228375 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372948 7.095184 3.442901 16 6 0 -1.517968 7.870665 5.795372 17 6 0 -2.201401 7.295543 8.057924 18 6 0 -0.887284 7.037199 7.762377 19 6 0 3.017752 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088992 6.423663 10.051638 22 6 0 0.858274 5.861442 10.892575 23 6 0 2.036642 5.325519 10.352126 24 6 0 2.254674 5.360366 8.967739 25 6 0 1.298036 5.921822 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811697 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018665 11.706858 6.015552 33 1 0 0.832328 12.479268 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950304 4.120634 36 1 0 -2.739355 7.102431 8.975450 37 1 0 -0.985550 6.858350 10.482485 38 1 0 0.698612 5.841786 11.965728 39 1 0 3.168233 4.945607 8.554081 40 1 0 1.458423 5.944610 7.063059 41 1 0 1.968568 8.716722 2.471407 42 1 0 0.527751 10.969053 -0.887543 43 1 0 -1.546210 11.552203 0.428220 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284875 10.075116 6.172403 46 1 0 -0.491646 6.482801 3.646399 47 1 0 -2.267376 6.486091 3.597065 48 1 0 -1.343699 7.408183 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872007 5.494768 2.820817 0.000000 6 N 5.900393 5.172103 6.070841 3.049363 1.349025 7 N 7.599728 5.296343 5.338198 4.397071 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339811 9 N 9.345939 12.621067 13.042053 8.930292 10.058112 10 C 7.183447 5.820906 5.936131 3.981184 2.079912 11 C 6.562104 3.992310 5.022230 3.733591 1.345459 12 C 4.052537 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744944 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296616 9.523714 4.946850 5.864759 18 C 2.542175 6.307132 8.760775 4.033853 5.280176 19 C 8.185551 11.506149 12.151092 7.896969 9.060636 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664051 10.771556 6.005382 6.943348 22 C 6.076017 9.885465 11.550596 6.884275 7.844918 23 C 6.760733 10.151469 11.126325 6.686705 7.898269 24 C 6.290508 9.250254 9.836068 5.538514 7.058358 25 C 4.973174 7.935826 8.919416 4.408838 6.047591 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845135 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794862 4.640922 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972928 6.895241 6.558671 4.701454 3.121802 33 H 6.741819 3.376794 4.812242 4.220639 2.134195 34 H 4.089757 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783320 37 H 4.427793 8.671808 11.301138 6.508296 7.186940 38 H 6.778389 10.746547 12.590854 7.903410 8.684988 39 H 7.116042 9.694838 9.675294 5.733468 7.398466 40 H 4.910522 7.321650 7.927347 3.573628 5.574281 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884020 4.509231 2.597788 5.988425 6.018298 43 H 7.362235 2.559426 4.513481 5.764925 5.379232 44 H 4.116300 2.312027 6.117383 3.363946 2.073313 45 H 3.467064 3.840517 6.736787 2.723479 2.044203 46 H 4.223227 4.648317 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369984 0.000000 9 N 9.054762 11.118569 7.617961 0.000000 10 C 1.321463 1.358149 5.684375 9.804871 0.000000 11 C 2.203912 1.321067 5.609525 11.213225 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701333 6.828672 3.158160 10.330166 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970724 7.986581 2.304866 7.760597 7.291205 18 C 5.179649 7.298707 1.376074 6.856900 6.481158 19 C 8.123486 10.249049 6.472283 1.163106 8.961498 20 C 5.543226 7.773823 2.454793 5.390105 6.759354 21 C 6.428053 8.687617 3.724289 4.831488 7.607566 22 C 7.140855 9.393425 4.867671 3.508739 8.206838 23 C 7.074983 9.270468 5.075589 2.592414 8.036615 24 C 6.278051 8.416180 4.238680 3.510313 7.233290 25 C 5.461795 7.628872 2.857958 4.833287 6.554313 26 C 3.973129 4.237703 4.397291 11.261238 4.555883 27 C 4.306035 4.256419 5.162084 11.415145 4.607970 28 C 5.374681 4.788536 6.517169 12.725479 5.426397 29 C 6.075616 5.274472 7.189313 13.820898 6.123909 30 C 5.844868 5.255021 6.664907 13.702743 6.084069 31 C 4.863507 4.757732 5.332415 12.488345 5.351306 32 H 2.100195 2.150191 6.305846 9.492906 1.081520 33 H 3.231397 2.149503 6.096885 12.160633 3.145877 34 H 3.215205 4.952779 1.886205 8.089022 4.320762 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833189 8.878425 3.348575 7.721188 8.143075 37 H 6.789377 9.014206 4.065528 5.637402 8.000917 38 H 7.960807 10.200362 5.828473 3.488160 8.998048 39 H 6.553246 8.562911 4.881166 3.491555 7.378156 40 H 5.082656 7.124919 2.510171 5.649856 6.142086 41 H 4.087133 4.311840 4.908373 10.601511 4.392293 42 H 7.014010 5.981917 8.265830 14.819540 6.933749 43 H 6.649476 5.951446 7.426411 14.619588 6.870482 44 H 3.259905 3.972064 4.056102 10.893670 4.124779 45 H 2.518597 4.198820 2.740973 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612394 7.834055 3.474205 10.542284 7.678917 48 H 6.031915 6.810612 4.159313 11.274612 6.882056 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693072 18 C 6.607506 4.329354 4.228262 3.662575 4.347080 19 C 10.255321 8.881936 8.854906 8.891195 9.230874 20 C 7.302619 5.296239 5.227623 4.916970 5.465819 21 C 8.277819 6.320318 6.464065 6.130413 6.765715 22 C 9.145682 7.396444 7.525165 7.324781 7.873888 23 C 9.144782 7.595420 7.558365 7.516199 7.905341 24 C 8.270955 6.769327 6.535595 6.570652 6.833233 25 C 7.307341 5.578844 5.286445 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499373 5.047048 4.346427 5.135892 5.141429 30 C 4.216910 4.365987 3.844300 4.425987 4.669970 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804597 5.818220 34 H 4.332333 2.655349 1.921439 2.481889 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684904 5.841263 4.953399 5.698791 37 H 8.520524 6.465031 6.754739 6.299441 7.054213 38 H 9.978352 8.251575 8.485377 8.259169 8.860077 39 H 8.524646 7.238980 6.883348 7.046529 7.167089 40 H 6.771511 5.112178 4.579712 4.582262 4.737724 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323758 6.092047 5.430716 6.189907 6.113285 43 H 4.887070 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816793 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199384 7.934067 12.647957 9.046599 31 C 4.512834 6.827464 6.574173 11.411025 7.713875 32 H 6.739374 7.894315 6.994673 8.745331 7.059649 33 H 5.679147 7.568720 7.151869 11.172784 7.997380 34 H 2.424750 4.144304 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826084 44 H 3.365430 5.085534 4.956772 9.801680 6.065379 45 H 2.553875 3.867077 3.481358 8.045467 4.411942 46 H 2.756372 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534185 4.422465 9.434048 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954986 7.855395 6.654575 27 C 8.633074 9.528066 9.278425 8.067604 6.997937 28 C 10.019395 10.912666 10.638100 9.406798 8.363911 29 C 10.783247 11.777617 11.630054 10.452826 9.326670 30 C 10.267820 11.365257 11.381504 10.296971 9.078106 31 C 8.911575 10.035404 10.113939 9.080401 7.826860 32 H 7.815049 8.242713 7.965914 7.218382 6.735210 33 H 9.003852 9.957548 10.011641 9.117071 8.071521 34 H 5.037924 5.927036 5.773605 4.665936 3.477655 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317739 6.351700 42 H 11.861982 12.843991 12.667139 11.470232 10.367492 43 H 11.001618 12.151915 12.251218 11.212000 9.959646 44 H 7.011078 8.165900 8.486418 7.727015 6.498543 45 H 5.331036 6.429764 6.739303 6.040867 4.858969 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891833 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434319 6.219963 7.009759 7.080837 33 H 3.016661 3.475628 3.844169 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273453 9.077552 10.450606 11.100097 10.459771 38 H 9.979032 10.546948 11.932393 12.768467 12.311802 39 H 8.082389 8.108491 9.392273 10.531065 10.517867 40 H 5.845013 6.075988 7.420124 8.429792 8.270155 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948035 4.905844 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826260 8.696700 8.495385 5.183620 5.218129 37 H 9.080045 8.276696 9.182687 5.566876 6.814257 38 H 10.967373 8.990352 10.795884 6.949321 8.936981 39 H 9.379702 7.271993 9.393606 4.964564 8.061606 40 H 7.076884 6.391840 7.492044 2.708573 5.603825 41 H 3.371056 5.069988 4.050939 3.173843 4.530286 42 H 3.392062 7.770686 4.605265 6.933631 6.069755 43 H 2.137511 7.887334 3.957581 6.553600 4.570695 44 H 2.790853 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549038 3.051990 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083324 7.767558 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738291 10.001009 7.256681 5.387775 42 H 11.086180 12.184642 13.839243 11.506447 9.451098 43 H 9.709749 11.110124 13.067601 11.484890 9.192062 44 H 5.972027 7.013525 8.967412 8.253062 6.073541 45 H 4.766383 5.423591 7.242303 6.626326 4.570933 46 H 5.816779 6.864186 8.428455 6.312133 3.970640 47 H 5.434120 7.013605 8.902064 7.516046 5.117411 48 H 6.732827 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501834 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192644 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754485304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210601602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2950 2745. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000221 -0.000003284 -0.000002175 2 9 -0.000000416 -0.000001550 -0.000000922 3 9 0.000002380 0.000003132 0.000001476 4 8 0.000000678 0.000000860 0.000000334 5 7 -0.000002099 0.000000837 0.000000883 6 7 -0.000002348 0.000001457 0.000001612 7 7 -0.000002991 0.000002371 0.000002273 8 7 0.000000412 -0.000001015 -0.000000693 9 7 -0.000000084 0.000001715 0.000001110 10 6 -0.000002873 0.000002402 0.000002397 11 6 -0.000002494 0.000001339 0.000001601 12 6 -0.000001580 -0.000000518 0.000000118 13 6 0.000000282 -0.000000008 -0.000000139 14 6 0.000000790 -0.000001420 -0.000001017 15 6 0.000002550 -0.000001032 -0.000001291 16 6 0.000000375 -0.000001687 -0.000001301 17 6 -0.000000471 -0.000002856 -0.000001816 18 6 0.000000021 -0.000001632 -0.000001079 19 6 0.000000136 0.000000985 0.000000934 20 6 -0.000000051 -0.000000938 -0.000000539 21 6 -0.000000903 -0.000001351 -0.000000859 22 6 -0.000000887 -0.000000724 -0.000000260 23 6 -0.000000181 0.000000506 0.000000274 24 6 0.000000736 0.000000950 0.000000288 25 6 0.000000666 0.000000258 0.000000014 26 6 0.000000598 0.000000367 0.000000106 27 6 0.000001385 0.000001573 0.000000634 28 6 0.000001652 0.000001937 0.000001007 29 6 0.000001367 0.000001245 0.000000461 30 6 0.000000635 0.000000049 -0.000000177 31 6 0.000000178 -0.000000374 -0.000000183 32 1 -0.000003198 0.000003207 0.000002912 33 1 -0.000002352 0.000000876 0.000001199 34 1 0.000000563 0.000000480 0.000000270 35 1 0.000000399 -0.000002007 -0.000001460 36 1 -0.000000800 -0.000003579 -0.000002150 37 1 -0.000001514 -0.000002288 -0.000001166 38 1 -0.000001483 -0.000001121 -0.000000350 39 1 0.000001375 0.000001824 0.000000906 40 1 0.000001347 0.000000643 0.000000091 41 1 0.000001605 0.000002156 0.000001010 42 1 0.000001601 0.000001602 0.000000670 43 1 0.000000284 -0.000000558 -0.000000463 44 1 -0.000001933 -0.000001019 -0.000000277 45 1 -0.000001824 -0.000000699 0.000000006 46 1 0.000002901 -0.000000337 -0.000000967 47 1 0.000002937 -0.000001944 -0.000002032 48 1 0.000002846 -0.000000827 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003579 RMS 0.000001480 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 0.000000041 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= 9.09D-12 DEPred=-1.31D-11 R=-6.97D-01 Trust test=-6.97D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.35181013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.313068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700013 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492858 0.044066 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149278 5.102095 6 7 0 2.097039 10.862110 5.947817 7 7 0 2.723925 12.460366 4.473070 8 7 0 -0.528069 7.361684 6.474255 9 7 0 3.815124 4.275755 11.919163 10 6 0 3.051923 11.675315 5.531692 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367627 15 6 0 -1.372939 7.095176 3.442898 16 6 0 -1.517967 7.870658 5.795369 17 6 0 -2.201397 7.295548 8.057925 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747221 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423705 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036640 5.325514 10.352124 24 6 0 2.254652 5.360319 8.967732 25 6 0 1.298015 5.921777 8.135588 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018656 11.706871 6.015547 33 1 0 0.832304 12.479281 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975452 37 1 0 -0.985511 6.858427 10.482488 38 1 0 0.698649 5.841859 11.965734 39 1 0 3.168193 4.945525 8.554072 40 1 0 1.458385 5.944535 7.063049 41 1 0 1.968577 8.716732 2.471412 42 1 0 0.527760 10.969065 -0.887536 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971803 11.058745 4.865905 45 1 0 -0.284880 10.075110 6.172403 46 1 0 -0.491638 6.482794 3.646401 47 1 0 -2.267368 6.486082 3.597058 48 1 0 -1.343686 7.408175 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900387 5.172101 6.070824 3.049360 1.349025 7 N 7.599717 5.296340 5.338193 4.397081 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042051 8.930291 10.058118 10 C 7.183440 5.820904 5.936115 3.981187 2.079912 11 C 6.562092 3.992308 5.022231 3.733602 1.345459 12 C 4.052527 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280172 19 C 8.185550 11.506148 12.151091 7.896967 9.060641 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664035 10.771541 6.005365 6.943316 22 C 6.076017 9.885451 11.550582 6.884261 7.844892 23 C 6.760732 10.151467 11.126324 6.686703 7.898272 24 C 6.290505 9.250264 9.836082 5.538527 7.058392 25 C 4.973171 7.935837 8.919432 4.408855 6.047626 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794862 4.640916 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895238 6.558650 4.701456 3.121802 33 H 6.741805 3.376791 4.812254 4.220652 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783309 37 H 4.427794 8.671779 11.301111 6.508268 7.186882 38 H 6.778390 10.746526 12.590832 7.903389 8.684946 39 H 7.116039 9.694858 9.675321 5.733494 7.398522 40 H 4.910517 7.321673 7.927379 3.573666 5.574347 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116287 2.312026 6.117378 3.363946 2.073313 45 H 3.467053 3.840518 6.736783 2.723479 2.044203 46 H 4.223231 4.648318 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628256 3.930017 5.937656 48 H 4.645535 3.479585 4.927682 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369990 0.000000 9 N 9.054770 11.118583 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804884 0.000000 11 C 2.203912 1.321067 5.609529 11.213234 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271241 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158157 10.330160 6.702248 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970718 7.986572 2.304866 7.760595 7.291199 18 C 5.179647 7.298706 1.376074 6.856900 6.481158 19 C 8.123494 10.249062 6.472282 1.163106 8.961510 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428020 8.687584 3.724285 4.831489 7.607533 22 C 7.140828 9.393398 4.867667 3.508739 8.206812 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278092 8.416227 4.238682 3.510313 7.233339 25 C 5.461838 7.628919 2.857961 4.833288 6.554362 26 C 3.973122 4.237704 4.397290 11.261237 4.555878 27 C 4.306022 4.256418 5.162085 11.415144 4.607960 28 C 5.374666 4.788531 6.517170 12.725477 5.426384 29 C 6.075603 5.274464 7.189313 13.820897 6.123896 30 C 5.844859 5.255014 6.664906 13.702742 6.084060 31 C 4.863501 4.757728 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492923 1.081520 33 H 3.231397 2.149503 6.096889 12.160642 3.145877 34 H 3.215206 4.952789 1.886204 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833181 8.878413 3.348575 7.721185 8.143066 37 H 6.789317 9.014142 4.065520 5.637404 8.000854 38 H 7.960762 10.200314 5.828468 3.488161 8.998000 39 H 6.553313 8.562989 4.881170 3.491554 7.378236 40 H 5.082733 7.125002 2.510178 5.649857 6.142171 41 H 4.087119 4.311842 4.908375 10.601510 4.392284 42 H 7.013996 5.981907 8.265830 14.819539 6.933735 43 H 6.649469 5.951438 7.426411 14.619587 6.870472 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837733 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474205 10.542281 7.678919 48 H 6.031909 6.810614 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607503 4.329348 4.228259 3.662574 4.347081 19 C 10.255329 8.881936 8.854905 8.891194 9.230869 20 C 7.302619 5.296235 5.227621 4.916969 5.465817 21 C 8.277786 6.320290 6.464048 6.130406 6.765717 22 C 9.145656 7.396421 7.525151 7.324776 7.873889 23 C 9.144788 7.595419 7.558363 7.516198 7.905336 24 C 8.270994 6.769348 6.535607 6.570654 6.833223 25 C 7.307380 5.578868 5.286460 5.210647 5.525595 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844300 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332343 2.655349 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520463 6.464983 6.754709 6.299430 7.054218 38 H 9.978307 8.251540 8.485356 8.259162 8.860080 39 H 8.524711 7.239018 6.883371 7.046534 7.167076 40 H 6.771582 5.112225 4.579743 4.582269 4.737707 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184983 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046597 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739377 7.894311 6.994675 8.745348 7.059655 33 H 5.679146 7.568707 7.151864 11.172791 7.997379 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826081 44 H 3.365426 5.085523 4.956765 9.801681 6.065375 45 H 2.553873 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171947 8.521955 5.053757 47 H 2.703927 4.534194 4.422470 9.434046 5.598217 48 H 3.435145 5.727666 5.398547 10.192752 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855407 6.654589 27 C 8.633058 9.528052 9.278424 8.067617 6.997953 28 C 10.019380 10.912651 10.638099 9.406811 8.363926 29 C 10.783231 11.777603 11.630052 10.452839 9.326685 30 C 10.267804 11.365243 11.381502 10.296983 9.078119 31 C 8.911558 10.035390 10.113937 9.080412 7.826873 32 H 7.815017 8.242687 7.965928 7.218437 6.735263 33 H 9.003820 9.957522 10.011646 9.117106 8.071557 34 H 5.037908 5.927023 5.773603 4.665948 3.477671 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579663 7.317754 6.351717 42 H 11.861966 12.843977 12.667137 11.470245 10.367506 43 H 11.001601 12.151901 12.251217 11.212012 9.959659 44 H 7.011051 8.165879 8.486417 7.727034 6.498564 45 H 5.331006 6.429740 6.739302 6.040890 4.858995 46 H 6.418156 7.396987 7.259354 6.092506 4.865224 47 H 6.812558 7.961438 8.093351 7.110566 5.799022 48 H 7.820031 8.912543 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009743 7.080825 33 H 3.016671 3.475640 3.844180 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273424 9.077524 10.450578 11.100069 10.459741 38 H 9.979011 10.546926 11.932370 12.768444 12.311779 39 H 8.082412 8.108517 9.392298 10.531089 10.517890 40 H 5.845043 6.076021 7.420155 8.429820 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826256 8.696694 8.495370 5.183617 5.218130 37 H 9.080016 8.276633 9.182628 5.566850 6.814245 38 H 10.967351 8.990302 10.795840 6.949302 8.936974 39 H 9.379724 7.272083 9.393665 4.964586 8.061613 40 H 7.076910 6.391930 7.492110 2.708612 5.603833 41 H 3.371056 5.069975 4.050953 3.173844 4.530288 42 H 3.392062 7.770668 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696430 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549039 3.051992 46 H 4.262058 7.297026 6.143966 2.625830 3.063587 47 H 4.436293 8.521727 6.748876 3.875792 2.519324 48 H 3.083327 7.767553 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738264 10.000987 7.256709 5.387810 42 H 11.086179 12.184613 13.839220 11.506472 9.451126 43 H 9.709745 11.110095 13.067579 11.484912 9.192087 44 H 5.972015 7.013477 8.967378 8.253096 6.073583 45 H 4.766370 5.423538 7.242267 6.626364 4.570983 46 H 5.816782 6.864190 8.428457 6.312115 3.970617 47 H 5.434132 7.013626 8.902079 7.516025 5.117383 48 H 6.732832 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756360016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212476169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000346 -0.000003267 -0.000002054 2 9 -0.000000500 -0.000001519 -0.000000899 3 9 0.000002400 0.000003107 0.000001491 4 8 0.000000693 0.000000856 0.000000473 5 7 -0.000002095 0.000000603 0.000001302 6 7 -0.000002542 0.000001564 0.000001429 7 7 -0.000002796 0.000002456 0.000002336 8 7 0.000000430 -0.000000998 -0.000000828 9 7 -0.000000096 0.000001694 0.000001106 10 6 -0.000002926 0.000002377 0.000002360 11 6 -0.000002593 0.000001206 0.000001405 12 6 -0.000001378 -0.000000162 0.000000160 13 6 0.000000099 -0.000000165 -0.000000085 14 6 0.000000891 -0.000001192 -0.000001176 15 6 0.000002455 -0.000001132 -0.000001400 16 6 0.000000499 -0.000001841 -0.000001154 17 6 -0.000000454 -0.000002882 -0.000001758 18 6 -0.000000086 -0.000001565 -0.000001194 19 6 -0.000000014 0.000001122 0.000000804 20 6 -0.000000088 -0.000000902 -0.000000632 21 6 -0.000000858 -0.000001460 -0.000000605 22 6 -0.000000942 -0.000000730 -0.000000279 23 6 -0.000000016 0.000000407 0.000000281 24 6 0.000000756 0.000000945 0.000000486 25 6 0.000000785 0.000000290 -0.000000065 26 6 0.000000588 0.000000356 0.000000069 27 6 0.000001274 0.000001519 0.000000788 28 6 0.000001717 0.000001996 0.000000774 29 6 0.000001258 0.000001250 0.000000530 30 6 0.000000563 0.000000036 -0.000000038 31 6 0.000000371 -0.000000380 -0.000000456 32 1 -0.000003181 0.000003192 0.000002941 33 1 -0.000002369 0.000000941 0.000001140 34 1 0.000000598 0.000000529 0.000000103 35 1 0.000000434 -0.000002034 -0.000001449 36 1 -0.000000865 -0.000003536 -0.000002183 37 1 -0.000001517 -0.000002351 -0.000001170 38 1 -0.000001499 -0.000001155 -0.000000388 39 1 0.000001380 0.000001880 0.000000896 40 1 0.000001372 0.000000665 0.000000117 41 1 0.000001646 0.000002125 0.000001040 42 1 0.000001627 0.000001595 0.000000656 43 1 0.000000315 -0.000000573 -0.000000439 44 1 -0.000001918 -0.000001073 -0.000000158 45 1 -0.000001830 -0.000000727 -0.000000075 46 1 0.000002949 -0.000000334 -0.000000942 47 1 0.000002964 -0.000001911 -0.000002010 48 1 0.000002844 -0.000000821 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000046 Search for a local minimum. Step number 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= 1.64D-11 DEPred=-1.31D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.33925576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.679271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979332 6.700013 2 9 0 -2.025395 10.793247 2.825098 3 9 0 2.451655 9.492835 0.044054 4 8 0 1.048676 8.394976 4.494277 5 7 0 1.086032 11.149275 5.102095 6 7 0 2.097043 10.862107 5.947824 7 7 0 2.723949 12.460344 4.473065 8 7 0 -0.528070 7.361692 6.474259 9 7 0 3.815129 4.275767 11.919167 10 6 0 3.051936 11.675300 5.531696 11 6 0 1.478444 12.094203 4.228376 12 6 0 -0.145743 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198456 14 6 0 -1.387630 8.317747 4.367630 15 6 0 -1.372950 7.095185 3.442900 16 6 0 -1.517968 7.870665 5.795372 17 6 0 -2.201401 7.295541 8.057923 18 6 0 -0.887284 7.037198 7.762377 19 6 0 3.017753 4.747231 11.215796 20 6 0 0.113349 6.455743 8.663744 21 6 0 -0.088995 6.423659 10.051638 22 6 0 0.858272 5.861438 10.892574 23 6 0 2.036643 5.325521 10.352127 24 6 0 2.254677 5.360374 8.967740 25 6 0 1.298039 5.921828 8.135595 26 6 0 0.055860 9.646920 2.763070 27 6 0 1.196450 9.331171 2.025181 28 6 0 1.340225 9.811696 0.731398 29 6 0 0.380221 10.610013 0.125272 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449558 2.143189 32 1 0 4.018667 11.706853 6.015556 33 1 0 0.832333 12.479265 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244387 8.950306 4.120635 36 1 0 -2.739356 7.102427 8.975449 37 1 0 -0.985555 6.858340 10.482484 38 1 0 0.698607 5.841778 11.965728 39 1 0 3.168239 4.945620 8.554083 40 1 0 1.458428 5.944621 7.063060 41 1 0 1.968566 8.716720 2.471406 42 1 0 0.527749 10.969052 -0.887544 43 1 0 -1.546211 11.552204 0.428220 44 1 0 -0.971794 11.058755 4.865906 45 1 0 -0.284876 10.075116 6.172403 46 1 0 -0.491648 6.482802 3.646398 47 1 0 -2.267378 6.486093 3.597065 48 1 0 -1.343701 7.408185 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409655 3.872008 5.494770 2.820816 0.000000 6 N 5.900394 5.172104 6.070845 3.049362 1.349025 7 N 7.599730 5.296346 5.338201 4.397069 2.190286 8 N 2.553981 5.228185 7.400545 2.733885 4.339810 9 N 9.345940 12.621067 13.042053 8.930292 10.058109 10 C 7.183448 5.820908 5.936135 3.981182 2.079912 11 C 6.562107 3.992312 5.022230 3.733589 1.345459 12 C 4.052540 3.007925 5.791910 2.422979 1.441441 13 C 4.016768 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744942 3.805657 5.650529 2.942638 5.023461 16 C 1.736255 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296617 9.523714 4.946851 5.864760 18 C 2.542175 6.307132 8.760774 4.033854 5.280176 19 C 8.185552 11.506149 12.151092 7.896969 9.060633 20 C 3.980607 7.581422 9.433486 4.692538 5.971659 21 C 4.701471 8.664053 10.771558 6.005384 6.943350 22 C 6.076017 9.885466 11.550597 6.884277 7.844919 23 C 6.760734 10.151469 11.126325 6.686705 7.898266 24 C 6.290508 9.250253 9.836066 5.538512 7.058352 25 C 4.973174 7.935824 8.919414 4.408836 6.047584 26 C 5.252985 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055466 30 C 6.921916 2.347262 3.613300 4.794861 4.640924 31 C 5.589406 1.356428 4.072390 3.682822 3.634046 32 H 7.972928 6.895243 6.558676 4.701453 3.121802 33 H 6.741823 3.376796 4.812241 4.220637 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212106 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783321 37 H 4.427793 8.671811 11.301141 6.508300 7.186946 38 H 6.778389 10.746550 12.590857 7.903413 8.684991 39 H 7.116043 9.694836 9.675290 5.733465 7.398456 40 H 4.910523 7.321647 7.927343 3.573623 5.574271 41 H 6.562863 4.515394 2.593793 2.245379 3.690084 42 H 8.884021 4.509231 2.597789 5.988425 6.018300 43 H 7.362236 2.559426 4.513481 5.764925 5.379234 44 H 4.116304 2.312027 6.117382 3.363946 2.073313 45 H 3.467066 3.840516 6.736787 2.723479 2.044203 46 H 4.223226 4.648316 5.540777 2.597673 5.136545 47 H 3.519780 4.382472 6.628247 3.930018 5.937655 48 H 4.645527 3.479584 4.927675 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406956 6.369982 0.000000 9 N 9.054757 11.118562 7.617961 0.000000 10 C 1.321463 1.358149 5.684372 9.804863 0.000000 11 C 2.203912 1.321067 5.609523 11.213220 2.085665 12 C 2.427736 3.594303 3.341578 9.958142 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694707 6.388076 1.303779 8.880657 5.952209 17 C 5.970724 7.986582 2.304866 7.760597 7.291205 18 C 5.179647 7.298705 1.376074 6.856901 6.481156 19 C 8.123481 10.249042 6.472283 1.163106 8.961490 20 C 5.543222 7.773820 2.454793 5.390106 6.759349 21 C 6.428053 8.687618 3.724290 4.831489 7.607566 22 C 7.140854 9.393424 4.867671 3.508739 8.206837 23 C 7.074978 9.270462 5.075589 2.592414 8.036608 24 C 6.278042 8.416169 4.238680 3.510314 7.233278 25 C 5.461786 7.628862 2.857958 4.833288 6.554303 26 C 3.973131 4.237704 4.397291 11.261238 4.555884 27 C 4.306038 4.256420 5.162083 11.415145 4.607973 28 C 5.374685 4.788538 6.517169 12.725479 5.426401 29 C 6.075619 5.274475 7.189313 13.820898 6.123913 30 C 5.844871 5.255025 6.664907 13.702743 6.084073 31 C 4.863509 4.757734 5.332415 12.488345 5.351308 32 H 2.100195 2.150191 6.305842 9.492896 1.081520 33 H 3.231397 2.149503 6.096884 12.160629 3.145877 34 H 3.215203 4.952776 1.886205 8.089023 4.320760 35 H 5.083465 6.093352 3.317979 10.926397 6.121088 36 H 6.833188 8.878426 3.348575 7.721189 8.143075 37 H 6.789382 9.014211 4.065529 5.637403 8.000921 38 H 7.960809 10.200364 5.828474 3.488161 8.998050 39 H 6.553233 8.562896 4.881165 3.491555 7.378140 40 H 5.082643 7.124905 2.510170 5.649857 6.142071 41 H 4.087135 4.311840 4.908373 10.601511 4.392295 42 H 7.014013 5.981921 8.265830 14.819540 6.933754 43 H 6.649479 5.951450 7.426411 14.619588 6.870485 44 H 3.259905 3.972065 4.056102 10.893670 4.124779 45 H 2.518596 4.198820 2.740973 9.136071 3.755716 46 H 5.583565 6.837723 2.961514 9.584259 6.563030 47 H 6.612393 7.834054 3.474206 10.542286 7.678917 48 H 6.031915 6.810612 4.159314 11.274614 6.882056 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157783 4.731245 4.782365 3.914766 4.693071 18 C 6.607505 4.329355 4.228262 3.662575 4.347081 19 C 10.255316 8.881935 8.854907 8.891196 9.230876 20 C 7.302617 5.296239 5.227623 4.916970 5.465819 21 C 8.277820 6.320321 6.464067 6.130413 6.765715 22 C 9.145683 7.396446 7.525166 7.324782 7.873889 23 C 9.144778 7.595419 7.558365 7.516200 7.905343 24 C 8.270947 6.769323 6.535593 6.570652 6.833235 25 C 7.307333 5.578840 5.286443 5.210644 5.525607 26 C 3.187485 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689359 28 C 4.178252 4.690029 3.804088 4.784899 4.700318 29 C 4.499375 5.047049 4.346427 5.135892 5.141428 30 C 4.216912 4.365987 3.844300 4.425987 4.669969 31 C 3.567982 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590124 7.546890 33 H 1.080694 2.850101 3.517555 4.804597 5.818219 34 H 4.332331 2.655348 1.921439 2.481889 3.060533 35 H 4.873927 2.747859 2.170432 1.093238 2.158749 36 H 8.077274 5.684907 5.841264 4.953399 5.698790 37 H 8.520529 6.465037 6.754742 6.299442 7.054212 38 H 9.978355 8.251578 8.485380 8.259170 8.860077 39 H 8.524634 7.238975 6.883345 7.046529 7.167092 40 H 6.771499 5.112171 4.579708 4.582261 4.737727 41 H 3.838561 3.799115 2.721611 3.875423 3.839128 42 H 5.323760 6.092047 5.430716 6.189907 6.113284 43 H 4.887073 5.048849 4.694347 5.099590 5.383617 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749839 4.184982 46 H 5.975598 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209228 6.708567 27 C 4.869854 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499194 30 C 5.863993 8.199385 7.934067 12.647957 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739373 7.894313 6.994670 8.745322 7.059643 33 H 5.679148 7.568723 7.151869 11.172780 7.997379 34 H 2.424750 4.144304 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648896 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890857 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761326 8.637669 13.546558 9.826084 44 H 3.365432 5.085537 4.956774 9.801680 6.065380 45 H 2.553875 3.867079 3.481359 8.045467 4.411942 46 H 2.756372 4.800558 4.171949 8.521965 5.053762 47 H 2.703924 4.534183 4.422465 9.434051 5.598215 48 H 3.435145 5.727661 5.398548 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003476 8.954986 7.855393 6.654573 27 C 8.633076 9.528068 9.278425 8.067602 6.997935 28 C 10.019397 10.912667 10.638100 9.406796 8.363909 29 C 10.783249 11.777619 11.630054 10.452825 9.326668 30 C 10.267822 11.365259 11.381504 10.296969 9.078105 31 C 8.911577 10.035406 10.113939 9.080399 7.826858 32 H 7.815048 8.242710 7.965906 7.218368 6.735198 33 H 9.003855 9.957549 10.011638 9.117064 8.071515 34 H 5.037926 5.927038 5.773605 4.665935 3.477653 35 H 6.797533 8.063917 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579664 7.317737 6.351698 42 H 11.861984 12.843993 12.667139 11.470230 10.367490 43 H 11.001619 12.151916 12.251218 11.211999 9.959645 44 H 7.011081 8.165903 8.486417 7.727012 6.498540 45 H 5.331039 6.429766 6.739302 6.040864 4.858966 46 H 6.418155 7.396989 7.259363 6.092522 4.865240 47 H 6.812544 7.961428 8.093354 7.110581 5.799038 48 H 7.820032 8.912546 8.891834 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525018 5.434322 6.219967 7.009764 7.080841 33 H 3.016661 3.475626 3.844168 3.842937 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273456 9.077555 10.450609 11.100101 10.459774 38 H 9.979035 10.546951 11.932396 12.768470 12.311804 39 H 8.082386 8.108487 9.392269 10.531061 10.517864 40 H 5.845009 6.075984 7.420120 8.429788 8.270152 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466232 5.684617 6.107066 5.411057 46 H 3.330417 3.686628 4.788999 5.494757 5.261222 47 H 4.010463 4.750094 5.682119 6.005818 5.437564 48 H 2.665609 3.207448 3.968766 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388424 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948032 4.905841 0.000000 35 H 2.820245 7.100360 4.729305 3.486570 0.000000 36 H 7.826260 8.696699 8.495389 5.183621 5.218129 37 H 9.080048 8.276700 9.182694 5.566879 6.814258 38 H 10.967375 8.990352 10.795887 6.949323 8.936982 39 H 9.379699 7.271975 9.393595 4.964561 8.061606 40 H 7.076881 6.391823 7.492034 2.708568 5.603824 41 H 3.371056 5.069990 4.050936 3.173843 4.530286 42 H 3.392062 7.770691 4.605266 6.933631 6.069755 43 H 2.137511 7.887338 3.957584 6.553600 4.570695 44 H 2.790853 5.162017 2.696438 3.638413 2.573030 45 H 4.093714 4.605175 3.798237 2.549038 3.051989 46 H 4.262053 7.297023 6.143951 2.625833 3.063587 47 H 4.436293 8.521724 6.748871 3.875792 2.519325 48 H 3.083324 7.767559 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325199 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738294 10.001012 7.256678 5.387770 42 H 11.086180 12.184645 13.839246 11.506443 9.451094 43 H 9.709749 11.110127 13.067603 11.484888 9.192059 44 H 5.972030 7.013531 8.967416 8.253057 6.073536 45 H 4.766385 5.423597 7.242307 6.626321 4.570927 46 H 5.816778 6.864185 8.428455 6.312137 3.970644 47 H 5.434118 7.013603 8.902063 7.516050 5.117415 48 H 6.732826 8.113099 9.909844 8.021486 5.636996 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501834 0.000000 45 H 4.540993 7.162564 6.063695 1.773791 0.000000 46 H 3.524720 6.459275 6.096524 4.759946 4.396382 47 H 4.917930 6.929746 6.018899 4.919120 4.841876 48 H 3.562172 5.192642 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754313334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210429668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1628 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000186 -0.000003287 -0.000002200 2 9 -0.000000413 -0.000001550 -0.000000921 3 9 0.000002369 0.000003138 0.000001481 4 8 0.000000679 0.000000858 0.000000320 5 7 -0.000002109 0.000000869 0.000000829 6 7 -0.000002324 0.000001433 0.000001648 7 7 -0.000003038 0.000002341 0.000002275 8 7 0.000000393 -0.000001008 -0.000000683 9 7 -0.000000051 0.000001697 0.000001138 10 6 -0.000002851 0.000002434 0.000002379 11 6 -0.000002450 0.000001370 0.000001613 12 6 -0.000001612 -0.000000553 0.000000115 13 6 0.000000295 -0.000000012 -0.000000145 14 6 0.000000775 -0.000001444 -0.000000994 15 6 0.000002557 -0.000001022 -0.000001280 16 6 0.000000342 -0.000001649 -0.000001367 17 6 -0.000000459 -0.000002855 -0.000001815 18 6 0.000000039 -0.000001661 -0.000001010 19 6 0.000000046 0.000001035 0.000000855 20 6 -0.000000034 -0.000000952 -0.000000518 21 6 -0.000000881 -0.000001348 -0.000000915 22 6 -0.000000853 -0.000000740 -0.000000268 23 6 -0.000000182 0.000000508 0.000000273 24 6 0.000000732 0.000000949 0.000000310 25 6 0.000000635 0.000000259 0.000000067 26 6 0.000000616 0.000000363 0.000000109 27 6 0.000001402 0.000001580 0.000000609 28 6 0.000001647 0.000001925 0.000001037 29 6 0.000001394 0.000001239 0.000000450 30 6 0.000000637 0.000000057 -0.000000198 31 6 0.000000148 -0.000000373 -0.000000151 32 1 -0.000003212 0.000003206 0.000002904 33 1 -0.000002340 0.000000860 0.000001220 34 1 0.000000567 0.000000474 0.000000287 35 1 0.000000398 -0.000002006 -0.000001458 36 1 -0.000000793 -0.000003585 -0.000002149 37 1 -0.000001514 -0.000002284 -0.000001160 38 1 -0.000001477 -0.000001119 -0.000000356 39 1 0.000001366 0.000001823 0.000000914 40 1 0.000001352 0.000000639 0.000000082 41 1 0.000001596 0.000002163 0.000001004 42 1 0.000001598 0.000001603 0.000000672 43 1 0.000000278 -0.000000554 -0.000000466 44 1 -0.000001936 -0.000001013 -0.000000288 45 1 -0.000001828 -0.000000699 0.000000025 46 1 0.000002898 -0.000000338 -0.000000969 47 1 0.000002938 -0.000001944 -0.000002034 48 1 0.000002847 -0.000000827 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001480 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 0.000000047 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.09D-11 DEPred=-1.68D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.64455876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.826849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492859 0.044066 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947818 7 7 0 2.723925 12.460366 4.473071 8 7 0 -0.528069 7.361684 6.474255 9 7 0 3.815124 4.275755 11.919163 10 6 0 3.051923 11.675314 5.531692 11 6 0 1.478421 12.094217 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372939 7.095176 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747221 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088970 6.423707 10.051640 22 6 0 0.858295 5.861484 10.892577 23 6 0 2.036640 5.325514 10.352124 24 6 0 2.254651 5.360317 8.967732 25 6 0 1.298014 5.921775 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018656 11.706870 6.015548 33 1 0 0.832304 12.479281 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120628 36 1 0 -2.739350 7.102436 8.975452 37 1 0 -0.985509 6.858431 10.482488 38 1 0 0.698651 5.841863 11.965734 39 1 0 3.168192 4.945522 8.554071 40 1 0 1.458384 5.944531 7.063049 41 1 0 1.968577 8.716733 2.471412 42 1 0 0.527760 10.969066 -0.887536 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971803 11.058745 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491638 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597057 48 1 0 -1.343685 7.408175 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900387 5.172101 6.070823 3.049360 1.349025 7 N 7.599718 5.296341 5.338193 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339813 9 N 9.345938 12.621066 13.042052 8.930291 10.058117 10 C 7.183440 5.820904 5.936115 3.981187 2.079912 11 C 6.562092 3.992309 5.022231 3.733602 1.345459 12 C 4.052527 3.007925 5.791905 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033850 5.280172 19 C 8.185550 11.506148 12.151091 7.896968 9.060640 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664034 10.771541 6.005364 6.943314 22 C 6.076017 9.885450 11.550581 6.884260 7.844890 23 C 6.760732 10.151467 11.126324 6.686703 7.898272 24 C 6.290505 9.250265 9.836083 5.538528 7.058392 25 C 4.973170 7.935837 8.919433 4.408855 6.047627 26 C 5.252981 2.376875 3.627205 2.355871 2.964682 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845135 3.620721 2.354894 4.943828 5.055457 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895238 6.558650 4.701456 3.121802 33 H 6.741805 3.376792 4.812254 4.220653 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208232 10.603324 6.008387 6.783308 37 H 4.427794 8.671777 11.301110 6.508267 7.186879 38 H 6.778390 10.746525 12.590831 7.903388 8.684943 39 H 7.116039 9.694859 9.675323 5.733495 7.398524 40 H 4.910516 7.321674 7.927381 3.573668 5.574350 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362232 2.559426 4.513481 5.764925 5.379228 44 H 4.116288 2.312026 6.117378 3.363946 2.073312 45 H 3.467053 3.840518 6.736783 2.723480 2.044203 46 H 4.223231 4.648318 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628257 3.930017 5.937656 48 H 4.645535 3.479585 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369990 0.000000 9 N 9.054769 11.118582 7.617960 0.000000 10 C 1.321463 1.358149 5.684380 9.804883 0.000000 11 C 2.203912 1.321067 5.609529 11.213233 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271241 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158157 10.330161 6.702248 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970718 7.986572 2.304866 7.760595 7.291199 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123493 10.249061 6.472282 1.163106 8.961509 20 C 5.543226 7.773826 2.454793 5.390105 6.759356 21 C 6.428018 8.687581 3.724284 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206809 23 C 7.074988 9.270477 5.075588 2.592414 8.036624 24 C 6.278092 8.416228 4.238682 3.510313 7.233340 25 C 5.461838 7.628920 2.857962 4.833288 6.554363 26 C 3.973122 4.237704 4.397290 11.261237 4.555878 27 C 4.306022 4.256419 5.162085 11.415144 4.607960 28 C 5.374666 4.788531 6.517170 12.725477 5.426384 29 C 6.075603 5.274465 7.189313 13.820897 6.123896 30 C 5.844859 5.255015 6.664906 13.702742 6.084060 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305852 9.492922 1.081520 33 H 3.231397 2.149503 6.096888 12.160641 3.145877 34 H 3.215205 4.952789 1.886204 8.089021 4.320768 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833181 8.878413 3.348575 7.721185 8.143066 37 H 6.789314 9.014138 4.065520 5.637404 8.000850 38 H 7.960759 10.200310 5.828468 3.488161 8.997996 39 H 6.553315 8.562992 4.881170 3.491554 7.378238 40 H 5.082735 7.125005 2.510178 5.649857 6.142173 41 H 4.087118 4.311842 4.908375 10.601510 4.392284 42 H 7.013996 5.981908 8.265831 14.819539 6.933735 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837734 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474206 10.542282 7.678919 48 H 6.031908 6.810614 4.159310 11.274605 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228258 3.662574 4.347081 19 C 10.255329 8.881936 8.854905 8.891194 9.230869 20 C 7.302619 5.296235 5.227620 4.916969 5.465817 21 C 8.277784 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396420 7.525150 7.324776 7.873889 23 C 9.144787 7.595419 7.558363 7.516198 7.905337 24 C 8.270995 6.769349 6.535608 6.570654 6.833223 25 C 7.307381 5.578869 5.286460 5.210647 5.525595 26 C 3.187488 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332343 2.655349 1.921439 2.481889 3.060531 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520459 6.464980 6.754708 6.299430 7.054218 38 H 9.978304 8.251538 8.485355 8.259162 8.860080 39 H 8.524713 7.239019 6.883372 7.046535 7.167076 40 H 6.771585 5.112227 4.579745 4.582269 4.737707 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184983 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739377 7.894310 6.994674 8.745346 7.059654 33 H 5.679146 7.568707 7.151864 11.172791 7.997378 34 H 2.424750 4.144301 3.120727 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826081 44 H 3.365426 5.085523 4.956765 9.801681 6.065375 45 H 2.553873 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171947 8.521956 5.053758 47 H 2.703928 4.534195 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192752 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911557 10.035389 10.113937 9.080412 7.826873 32 H 7.815014 8.242684 7.965926 7.218438 6.735264 33 H 9.003818 9.957520 10.011646 9.117107 8.071558 34 H 5.037907 5.927022 5.773603 4.665949 3.477672 35 H 6.797526 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861966 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151900 12.251216 11.212012 9.959659 44 H 7.011050 8.165878 8.486416 7.727035 6.498565 45 H 5.331004 6.429739 6.739302 6.040890 4.858996 46 H 6.418156 7.396988 7.259354 6.092506 4.865223 47 H 6.812558 7.961439 8.093351 7.110566 5.799021 48 H 7.820031 8.912543 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009743 7.080826 33 H 3.016671 3.475641 3.844180 3.842944 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018010 9.196485 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979010 10.546925 11.932369 12.768443 12.311778 39 H 8.082413 8.108518 9.392300 10.531091 10.517891 40 H 5.845044 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022316 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665610 3.207453 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948040 4.905855 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826256 8.696694 8.495370 5.183617 5.218130 37 H 9.080014 8.276629 9.182624 5.566849 6.814245 38 H 10.967349 8.990298 10.795837 6.949301 8.936974 39 H 9.379725 7.272085 9.393667 4.964587 8.061613 40 H 7.076911 6.391933 7.492112 2.708613 5.603833 41 H 3.371056 5.069975 4.050953 3.173845 4.530288 42 H 3.392062 7.770668 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549040 3.051992 46 H 4.262058 7.297026 6.143966 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767553 5.618461 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738263 10.000986 7.256710 5.387812 42 H 11.086179 12.184612 13.839219 11.506473 9.451128 43 H 9.709745 11.110093 13.067577 11.484914 9.192088 44 H 5.972016 7.013475 8.967377 8.253098 6.073585 45 H 4.766370 5.423536 7.242265 6.626366 4.570985 46 H 5.816782 6.864190 8.428457 6.312115 3.970617 47 H 5.434132 7.013627 8.902081 7.516025 5.117382 48 H 6.732832 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192651 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756408152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212524306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000030 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2087 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000286 -0.000003277 -0.000002049 2 9 -0.000000530 -0.000001512 -0.000000887 3 9 0.000002377 0.000003115 0.000001510 4 8 0.000000717 0.000000858 0.000000467 5 7 -0.000002261 0.000000637 0.000001205 6 7 -0.000002426 0.000001480 0.000001590 7 7 -0.000002911 0.000002322 0.000002438 8 7 0.000000503 -0.000001002 -0.000000904 9 7 -0.000000055 0.000001668 0.000001143 10 6 -0.000002869 0.000002529 0.000002207 11 6 -0.000002411 0.000001318 0.000001351 12 6 -0.000001414 -0.000000198 0.000000154 13 6 0.000000064 -0.000000206 -0.000000064 14 6 0.000000906 -0.000001175 -0.000001148 15 6 0.000002437 -0.000001139 -0.000001407 16 6 0.000000390 -0.000001809 -0.000001203 17 6 -0.000000482 -0.000002870 -0.000001783 18 6 -0.000000131 -0.000001590 -0.000001058 19 6 -0.000000161 0.000001212 0.000000676 20 6 -0.000000078 -0.000000894 -0.000000656 21 6 -0.000000864 -0.000001465 -0.000000574 22 6 -0.000000901 -0.000000747 -0.000000284 23 6 0.000000066 0.000000359 0.000000335 24 6 0.000000763 0.000000929 0.000000556 25 6 0.000000808 0.000000286 -0.000000070 26 6 0.000000620 0.000000343 0.000000068 27 6 0.000001288 0.000001521 0.000000761 28 6 0.000001713 0.000002010 0.000000754 29 6 0.000001279 0.000001227 0.000000548 30 6 0.000000577 0.000000039 -0.000000065 31 6 0.000000366 -0.000000365 -0.000000474 32 1 -0.000003221 0.000003167 0.000002948 33 1 -0.000002380 0.000000926 0.000001160 34 1 0.000000593 0.000000533 0.000000099 35 1 0.000000447 -0.000002038 -0.000001448 36 1 -0.000000864 -0.000003530 -0.000002188 37 1 -0.000001511 -0.000002341 -0.000001170 38 1 -0.000001500 -0.000001139 -0.000000402 39 1 0.000001360 0.000001877 0.000000889 40 1 0.000001367 0.000000654 0.000000103 41 1 0.000001646 0.000002123 0.000001049 42 1 0.000001624 0.000001595 0.000000663 43 1 0.000000310 -0.000000572 -0.000000434 44 1 -0.000001918 -0.000001064 -0.000000153 45 1 -0.000001825 -0.000000734 -0.000000052 46 1 0.000002960 -0.000000338 -0.000000940 47 1 0.000002974 -0.000001904 -0.000002010 48 1 0.000002845 -0.000000820 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001480 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 0.000000038 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= 5.68D-11 DEPred=-1.83D-11 R=-3.11D+00 Trust test=-3.11D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.42891136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.918885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700013 2 9 0 -2.025396 10.793242 2.825097 3 9 0 2.451661 9.492843 0.044059 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086028 11.149276 5.102095 6 7 0 2.097042 10.862109 5.947822 7 7 0 2.723941 12.460352 4.473066 8 7 0 -0.528070 7.361689 6.474257 9 7 0 3.815127 4.275762 11.919165 10 6 0 3.051931 11.675305 5.531694 11 6 0 1.478436 12.094208 4.228378 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372946 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201400 7.295544 8.057924 18 6 0 -0.887283 7.037198 7.762377 19 6 0 3.017752 4.747227 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088987 6.423673 10.051639 22 6 0 0.858279 5.861452 10.892575 23 6 0 2.036642 5.325519 10.352126 24 6 0 2.254669 5.360356 8.967737 25 6 0 1.298031 5.921812 8.135593 26 6 0 0.055861 9.646919 2.763070 27 6 0 1.196453 9.331174 2.025183 28 6 0 1.340229 9.811700 0.731401 29 6 0 0.380224 10.610017 0.125274 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018663 11.706859 6.015553 33 1 0 0.832323 12.479270 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950302 4.120632 36 1 0 -2.739354 7.102432 8.975450 37 1 0 -0.985541 6.858368 10.482486 38 1 0 0.698621 5.841804 11.965730 39 1 0 3.168224 4.945589 8.554079 40 1 0 1.458414 5.944593 7.063056 41 1 0 1.968570 8.716725 2.471409 42 1 0 0.527753 10.969056 -0.887542 43 1 0 -1.546210 11.552203 0.428219 44 1 0 -0.971797 11.058752 4.865906 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491645 6.482800 3.646399 47 1 0 -2.267375 6.486089 3.597063 48 1 0 -1.343696 7.408182 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872008 5.494766 2.820818 0.000000 6 N 5.900391 5.172103 6.070837 3.049362 1.349025 7 N 7.599725 5.296344 5.338197 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733885 4.339811 9 N 9.345939 12.621067 13.042052 8.930292 10.058112 10 C 7.183445 5.820907 5.936127 3.981184 2.079912 11 C 6.562102 3.992311 5.022230 3.733593 1.345459 12 C 4.052535 3.007925 5.791908 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744945 3.805656 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296615 9.523715 4.946850 5.864756 18 C 2.542175 6.307131 8.760774 4.033853 5.280174 19 C 8.185551 11.506149 12.151091 7.896968 9.060636 20 C 3.980607 7.581421 9.433486 4.692538 5.971659 21 C 4.701471 8.664048 10.771553 6.005378 6.943340 22 C 6.076017 9.885462 11.550592 6.884272 7.844910 23 C 6.760733 10.151469 11.126324 6.686705 7.898268 24 C 6.290507 9.250256 9.836071 5.538517 7.058365 25 C 4.973173 7.935828 8.919420 4.408842 6.047598 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921914 2.347262 3.613300 4.794861 4.640921 31 C 5.589405 1.356428 4.072390 3.682822 3.634044 32 H 7.972926 6.895242 6.558666 4.701454 3.121802 33 H 6.741817 3.376795 4.812244 4.220642 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783316 37 H 4.427793 8.671802 11.301131 6.508290 7.186926 38 H 6.778389 10.746543 12.590849 7.903405 8.684977 39 H 7.116042 9.694843 9.675300 5.733474 7.398477 40 H 4.910521 7.321656 7.927354 3.573637 5.574296 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884021 4.509231 2.597788 5.988425 6.018297 43 H 7.362235 2.559426 4.513481 5.764925 5.379232 44 H 4.116298 2.312027 6.117381 3.363946 2.073313 45 H 3.467061 3.840517 6.736786 2.723479 2.044203 46 H 4.223228 4.648316 5.540782 2.597673 5.136546 47 H 3.519785 4.382471 6.628251 3.930017 5.937655 48 H 4.645530 3.479584 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369985 0.000000 9 N 9.054762 11.118569 7.617961 0.000000 10 C 1.321463 1.358149 5.684375 9.804871 0.000000 11 C 2.203912 1.321067 5.609525 11.213225 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686647 15 C 5.701332 6.828673 3.158159 10.330165 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970722 7.986578 2.304866 7.760597 7.291203 18 C 5.179647 7.298705 1.376074 6.856901 6.481157 19 C 8.123486 10.249049 6.472283 1.163106 8.961498 20 C 5.543224 7.773822 2.454793 5.390106 6.759352 21 C 6.428043 8.687607 3.724288 4.831489 7.607556 22 C 7.140846 9.393417 4.867670 3.508739 8.206830 23 C 7.074982 9.270468 5.075589 2.592414 8.036614 24 C 6.278058 8.416188 4.238681 3.510313 7.233299 25 C 5.461803 7.628881 2.857959 4.833288 6.554322 26 C 3.973128 4.237704 4.397291 11.261238 4.555882 27 C 4.306032 4.256419 5.162084 11.415144 4.607968 28 C 5.374678 4.788535 6.517169 12.725478 5.426394 29 C 6.075613 5.274471 7.189313 13.820897 6.123907 30 C 5.844867 5.255021 6.664907 13.702743 6.084068 31 C 4.863506 4.757732 5.332415 12.488345 5.351305 32 H 2.100195 2.150191 6.305846 9.492906 1.081520 33 H 3.231397 2.149503 6.096886 12.160634 3.145877 34 H 3.215204 4.952781 1.886205 8.089022 4.320763 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833186 8.878421 3.348575 7.721188 8.143072 37 H 6.789362 9.014189 4.065527 5.637403 8.000900 38 H 7.960795 10.200348 5.828472 3.488161 8.998034 39 H 6.553260 8.562927 4.881167 3.491555 7.378172 40 H 5.082672 7.124937 2.510172 5.649857 6.142103 41 H 4.087129 4.311840 4.908374 10.601510 4.392291 42 H 7.014007 5.981916 8.265830 14.819539 6.933747 43 H 6.649475 5.951446 7.426411 14.619588 6.870481 44 H 3.259906 3.972064 4.056102 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837726 2.961512 9.584256 6.563031 47 H 6.612393 7.834055 3.474205 10.542284 7.678917 48 H 6.031913 6.810613 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157778 4.731240 4.782363 3.914766 4.693073 18 C 6.607504 4.329352 4.228261 3.662575 4.347081 19 C 10.255321 8.881936 8.854906 8.891195 9.230873 20 C 7.302618 5.296238 5.227622 4.916970 5.465818 21 C 8.277810 6.320311 6.464061 6.130411 6.765715 22 C 9.145675 7.396438 7.525161 7.324780 7.873889 23 C 9.144782 7.595420 7.558364 7.516199 7.905340 24 C 8.270963 6.769331 6.535598 6.570653 6.833231 25 C 7.307349 5.578849 5.286448 5.210644 5.525603 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700320 29 C 4.499373 5.047047 4.346427 5.135893 5.141430 30 C 4.216910 4.365987 3.844300 4.425988 4.669971 31 C 3.567981 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517557 4.804598 5.818222 34 H 4.332335 2.655349 1.921439 2.481889 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520508 6.465020 6.754732 6.299439 7.054214 38 H 9.978340 8.251566 8.485372 8.259168 8.860078 39 H 8.524659 7.238988 6.883353 7.046531 7.167087 40 H 6.771526 5.112189 4.579719 4.582264 4.737720 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323758 6.092046 5.430716 6.189908 6.113287 43 H 4.887070 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975602 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574172 11.411025 7.713875 32 H 6.739374 7.894312 6.994672 8.745331 7.059648 33 H 5.679147 7.568717 7.151868 11.172784 7.997379 34 H 2.424750 4.144303 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848277 42 H 7.645020 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365430 5.085532 4.956771 9.801680 6.065379 45 H 2.553874 3.867074 3.481357 8.045467 4.411941 46 H 2.756371 4.800559 4.171949 8.521962 5.053761 47 H 2.703925 4.534187 4.422466 9.434049 5.598216 48 H 3.435145 5.727663 5.398548 10.192758 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954985 7.855398 6.654578 27 C 8.633070 9.528062 9.278425 8.067606 6.997940 28 C 10.019391 10.912662 10.638099 9.406800 8.363914 29 C 10.783243 11.777613 11.630053 10.452829 9.326673 30 C 10.267816 11.365254 11.381503 10.296973 9.078109 31 C 8.911571 10.035401 10.113938 9.080403 7.826863 32 H 7.815038 8.242703 7.965914 7.218391 6.735219 33 H 9.003844 9.957541 10.011641 9.117078 8.071529 34 H 5.037920 5.927033 5.773604 4.665939 3.477659 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182390 8.961104 8.579663 7.317742 6.351704 42 H 11.861979 12.843988 12.667138 11.470234 10.367495 43 H 11.001614 12.151912 12.251218 11.212003 9.959649 44 H 7.011072 8.165896 8.486417 7.727019 6.498548 45 H 5.331028 6.429758 6.739302 6.040872 4.858975 46 H 6.418156 7.396988 7.259360 6.092516 4.865234 47 H 6.812548 7.961431 8.093352 7.110576 5.799032 48 H 7.820031 8.912545 8.891832 7.767240 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009756 7.080835 33 H 3.016664 3.475630 3.844171 3.842938 3.421604 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273446 9.077545 10.450599 11.100091 10.459764 38 H 9.979027 10.546943 11.932387 12.768462 12.311796 39 H 8.082394 8.108497 9.392278 10.531070 10.517872 40 H 5.845020 6.075996 7.420131 8.429798 8.270161 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950042 4.022318 45 H 3.452970 4.466231 5.684616 6.107065 5.411057 46 H 3.330418 3.686631 4.789003 5.494761 5.261224 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948035 4.905846 0.000000 35 H 2.820245 7.100360 4.729304 3.486571 0.000000 36 H 7.826259 8.696697 8.495382 5.183619 5.218129 37 H 9.080038 8.276679 9.182673 5.566870 6.814254 38 H 10.967368 8.990337 10.795872 6.949316 8.936980 39 H 9.379707 7.272010 9.393618 4.964569 8.061608 40 H 7.076890 6.391858 7.492059 2.708582 5.603827 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770683 4.605266 6.933631 6.069756 43 H 2.137511 7.887333 3.957582 6.553600 4.570695 44 H 2.790853 5.162017 2.696435 3.638414 2.573029 45 H 4.093714 4.605176 3.798236 2.549039 3.051990 46 H 4.262054 7.297024 6.143956 2.625832 3.063587 47 H 4.436293 8.521725 6.748872 3.875792 2.519325 48 H 3.083325 7.767557 5.618454 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738285 10.001003 7.256687 5.387783 42 H 11.086180 12.184635 13.839237 11.506452 9.451104 43 H 9.709748 11.110117 13.067596 11.484895 9.192068 44 H 5.972025 7.013514 8.967404 8.253070 6.073551 45 H 4.766379 5.423578 7.242294 6.626335 4.570945 46 H 5.816780 6.864187 8.428456 6.312129 3.970635 47 H 5.434123 7.013611 8.902068 7.516041 5.117404 48 H 6.732828 8.113100 9.909843 8.021481 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501834 0.000000 45 H 4.540992 7.162563 6.063695 1.773791 0.000000 46 H 3.524724 6.459279 6.096526 4.759946 4.396382 47 H 4.917932 6.929748 6.018900 4.919119 4.841877 48 H 3.562174 5.192645 4.591943 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754931764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211048029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000202 -0.000003279 -0.000002174 2 9 -0.000000426 -0.000001548 -0.000000913 3 9 0.000002381 0.000003130 0.000001482 4 8 0.000000691 0.000000858 0.000000366 5 7 -0.000002129 0.000000850 0.000000911 6 7 -0.000002355 0.000001438 0.000001631 7 7 -0.000003007 0.000002353 0.000002302 8 7 0.000000429 -0.000000999 -0.000000747 9 7 -0.000000005 0.000001664 0.000001180 10 6 -0.000002860 0.000002441 0.000002350 11 6 -0.000002469 0.000001335 0.000001553 12 6 -0.000001561 -0.000000472 0.000000114 13 6 0.000000230 -0.000000051 -0.000000142 14 6 0.000000809 -0.000001382 -0.000001025 15 6 0.000002530 -0.000001050 -0.000001310 16 6 0.000000331 -0.000001687 -0.000001320 17 6 -0.000000459 -0.000002851 -0.000001829 18 6 -0.000000011 -0.000001653 -0.000001001 19 6 -0.000000241 0.000001214 0.000000604 20 6 -0.000000035 -0.000000936 -0.000000563 21 6 -0.000000864 -0.000001380 -0.000000782 22 6 -0.000000711 -0.000000802 -0.000000326 23 6 -0.000000045 0.000000427 0.000000359 24 6 0.000000713 0.000000929 0.000000529 25 6 0.000000725 0.000000232 0.000000038 26 6 0.000000610 0.000000358 0.000000091 27 6 0.000001370 0.000001568 0.000000653 28 6 0.000001657 0.000001943 0.000000987 29 6 0.000001373 0.000001239 0.000000464 30 6 0.000000616 0.000000054 -0.000000160 31 6 0.000000195 -0.000000379 -0.000000210 32 1 -0.000003198 0.000003197 0.000002923 33 1 -0.000002345 0.000000878 0.000001216 34 1 0.000000577 0.000000480 0.000000246 35 1 0.000000409 -0.000002014 -0.000001457 36 1 -0.000000809 -0.000003573 -0.000002150 37 1 -0.000001523 -0.000002280 -0.000001169 38 1 -0.000001497 -0.000001101 -0.000000399 39 1 0.000001325 0.000001843 0.000000894 40 1 0.000001341 0.000000638 0.000000080 41 1 0.000001604 0.000002157 0.000001009 42 1 0.000001604 0.000001603 0.000000667 43 1 0.000000284 -0.000000558 -0.000000461 44 1 -0.000001933 -0.000001027 -0.000000256 45 1 -0.000001823 -0.000000709 -0.000000001 46 1 0.000002910 -0.000000339 -0.000000964 47 1 0.000002947 -0.000001936 -0.000002029 48 1 0.000002847 -0.000000826 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001479 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 0.000000043 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= -2.46D-11 DEPred=-8.92D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.29092134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.682244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979337 6.700012 2 9 0 -2.025400 10.793230 2.825093 3 9 0 2.451677 9.492866 0.044070 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086018 11.149278 5.102097 6 7 0 2.097036 10.862110 5.947818 7 7 0 2.723919 12.460371 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275752 11.919161 10 6 0 3.051918 11.675317 5.531694 11 6 0 1.478415 12.094220 4.228388 12 6 0 -0.145751 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387627 8.317735 4.367625 15 6 0 -1.372936 7.095173 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037198 7.762375 19 6 0 3.017749 4.747219 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088962 6.423720 10.051641 22 6 0 0.858303 5.861497 10.892578 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254643 5.360301 8.967729 25 6 0 1.298008 5.921760 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196461 9.331183 2.025188 28 6 0 1.340239 9.811714 0.731409 29 6 0 0.380232 10.610026 0.125280 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706874 6.015549 33 1 0 0.832297 12.479285 3.452401 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950289 4.120625 36 1 0 -2.739347 7.102442 8.975453 37 1 0 -0.985495 6.858456 10.482490 38 1 0 0.698664 5.841887 11.965735 39 1 0 3.168179 4.945495 8.554067 40 1 0 1.458371 5.944506 7.063045 41 1 0 1.968580 8.716736 2.471415 42 1 0 0.527764 10.969070 -0.887534 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971806 11.058742 4.865904 45 1 0 -0.284884 10.075108 6.172403 46 1 0 -0.491635 6.482792 3.646401 47 1 0 -2.267365 6.486078 3.597055 48 1 0 -1.343681 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409638 3.872007 5.494757 2.820821 0.000000 6 N 5.900382 5.172101 6.070819 3.049359 1.349025 7 N 7.599712 5.296341 5.338191 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345937 12.621066 13.042050 8.930289 10.058118 10 C 7.183435 5.820904 5.936110 3.981188 2.079912 11 C 6.562087 3.992309 5.022230 3.733605 1.345459 12 C 4.052522 3.007926 5.791904 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744952 3.805656 5.650542 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185549 11.506147 12.151089 7.896966 9.060641 20 C 3.980606 7.581417 9.433486 4.692535 5.971658 21 C 4.701472 8.664029 10.771536 6.005359 6.943303 22 C 6.076017 9.885446 11.550576 6.884255 7.844881 23 C 6.760731 10.151467 11.126322 6.686702 7.898272 24 C 6.290504 9.250268 9.836087 5.538532 7.058403 25 C 4.973170 7.935841 8.919437 4.408861 6.047638 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601594 4.083432 1.345136 4.031297 4.577840 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972918 6.895238 6.558644 4.701456 3.121802 33 H 6.741799 3.376793 4.812256 4.220656 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242251 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783302 37 H 4.427795 8.671768 11.301101 6.508257 7.186859 38 H 6.778391 10.746519 12.590823 7.903380 8.684928 39 H 7.116038 9.694865 9.675330 5.733503 7.398542 40 H 4.910515 7.321681 7.927391 3.573681 5.574371 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884020 4.509231 2.597788 5.988426 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116282 2.312026 6.117376 3.363946 2.073312 45 H 3.467047 3.840518 6.736782 2.723480 2.044203 46 H 4.223233 4.648318 5.540796 2.597672 5.136548 47 H 3.519798 4.382468 6.628260 3.930017 5.937656 48 H 4.645538 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369992 0.000000 9 N 9.054771 11.118585 7.617959 0.000000 10 C 1.321463 1.358149 5.684382 9.804886 0.000000 11 C 2.203912 1.321067 5.609530 11.213235 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464170 13 C 3.271240 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701329 6.828678 3.158156 10.330158 6.702249 16 C 4.694708 6.388078 1.303779 8.880655 5.952212 17 C 5.970713 7.986567 2.304866 7.760595 7.291194 18 C 5.179644 7.298703 1.376074 6.856899 6.481156 19 C 8.123494 10.249063 6.472281 1.163106 8.961511 20 C 5.543225 7.773825 2.454793 5.390104 6.759356 21 C 6.428005 8.687569 3.724283 4.831489 7.607517 22 C 7.140815 9.393386 4.867666 3.508739 8.206798 23 C 7.074989 9.270479 5.075587 2.592414 8.036626 24 C 6.278105 8.416242 4.238683 3.510313 7.233354 25 C 5.461852 7.628934 2.857963 4.833287 6.554378 26 C 3.973120 4.237705 4.397290 11.261236 4.555877 27 C 4.306019 4.256418 5.162085 11.415142 4.607958 28 C 5.374662 4.788529 6.517170 12.725476 5.426380 29 C 6.075599 5.274463 7.189314 13.820895 6.123893 30 C 5.844857 5.255014 6.664906 13.702741 6.084058 31 C 4.863500 4.757729 5.332414 12.488343 5.351299 32 H 2.100195 2.150191 6.305853 9.492925 1.081520 33 H 3.231397 2.149503 6.096890 12.160643 3.145877 34 H 3.215206 4.952792 1.886204 8.089019 4.320769 35 H 5.083466 6.093352 3.317979 10.926395 6.121089 36 H 6.833175 8.878406 3.348575 7.721183 8.143060 37 H 6.789292 9.014115 4.065518 5.637404 8.000827 38 H 7.960742 10.200292 5.828467 3.488161 8.997978 39 H 6.553336 8.563016 4.881171 3.491554 7.378263 40 H 5.082760 7.125030 2.510180 5.649857 6.142200 41 H 4.087114 4.311842 4.908376 10.601508 4.392281 42 H 7.013992 5.981906 8.265831 14.819537 6.933731 43 H 6.649467 5.951438 7.426411 14.619586 6.870471 44 H 3.259907 3.972060 4.056101 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136072 3.755719 46 H 5.583562 6.837736 2.961507 9.584245 6.563035 47 H 6.612392 7.834060 3.474205 10.542279 7.678919 48 H 6.031907 6.810615 4.159308 11.274602 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505982 1.501771 2.481235 17 C 7.157765 4.731228 4.782358 3.914766 4.693078 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255330 8.881936 8.854904 8.891193 9.230867 20 C 7.302618 5.296234 5.227620 4.916969 5.465817 21 C 8.277773 6.320280 6.464042 6.130404 6.765718 22 C 9.145644 7.396413 7.525145 7.324774 7.873889 23 C 9.144788 7.595419 7.558362 7.516197 7.905335 24 C 8.271007 6.769356 6.535612 6.570655 6.833220 25 C 7.307393 5.578877 5.286465 5.210648 5.525592 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178252 4.690024 3.804088 4.784903 4.700328 29 C 4.499370 5.047044 4.346427 5.135895 5.141437 30 C 4.216907 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157886 6.590126 7.546890 33 H 1.080694 2.850100 3.517565 4.804601 5.818230 34 H 4.332345 2.655350 1.921439 2.481889 3.060530 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520439 6.464964 6.754698 6.299427 7.054220 38 H 9.978288 8.251527 8.485348 8.259160 8.860081 39 H 8.524734 7.239032 6.883379 7.046536 7.167071 40 H 6.771608 5.112243 4.579755 4.582271 4.737701 41 H 3.838569 3.799111 2.721611 3.875427 3.839137 42 H 5.323754 6.092043 5.430716 6.189911 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735366 1.090693 2.193075 2.816791 4.230335 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693799 0.000000 20 C 3.590370 2.535812 1.466908 4.227000 0.000000 21 C 4.717154 3.032716 2.500881 3.717197 1.402932 22 C 5.972012 4.410615 3.771937 2.451385 2.424002 23 C 6.314824 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708565 27 C 4.869857 7.216865 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411023 7.713872 32 H 6.739376 7.894305 6.994673 8.745349 7.059653 33 H 5.679145 7.568702 7.151862 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025994 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747359 2.727750 4.584868 2.162749 38 H 6.863148 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834809 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365425 5.085519 4.956763 9.801681 6.065374 45 H 2.553872 3.867060 3.481349 8.045468 4.411937 46 H 2.756371 4.800563 4.171947 8.521952 5.053756 47 H 2.703928 4.534199 4.422471 9.434045 5.598218 48 H 3.435145 5.727668 5.398547 10.192749 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954983 7.855412 6.654594 27 C 8.633052 9.528046 9.278423 8.067622 6.997958 28 C 10.019373 10.912646 10.638098 9.406816 8.363931 29 C 10.783225 11.777597 11.630051 10.452844 9.326690 30 C 10.267798 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035384 10.113936 9.080416 7.826877 32 H 7.815001 8.242672 7.965928 7.218454 6.735280 33 H 9.003807 9.957511 10.011646 9.117118 8.071569 34 H 5.037902 5.927018 5.773602 4.665952 3.477677 35 H 6.797525 8.063910 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182373 8.961088 8.579661 7.317758 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011042 8.165871 8.486417 7.727042 6.498573 45 H 5.330995 6.429732 6.739302 6.040898 4.859005 46 H 6.418157 7.396987 7.259351 6.092501 4.865219 47 H 6.812562 7.961441 8.093350 7.110560 5.799016 48 H 7.820031 8.912543 8.891824 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434303 6.219941 7.009739 7.080823 33 H 3.016674 3.475644 3.844182 3.842945 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018009 9.196483 37 H 8.273414 9.077514 10.450567 11.100058 10.459731 38 H 9.979002 10.546917 11.932361 12.768435 12.311771 39 H 8.082421 8.108526 9.392308 10.531098 10.517898 40 H 5.845054 6.076033 7.420166 8.429831 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969321 4.898437 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686642 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287160 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948041 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696687 8.495363 5.183615 5.218130 37 H 9.080005 8.276605 9.182605 5.566841 6.814242 38 H 10.967342 8.990278 10.795822 6.949294 8.936972 39 H 9.379732 7.272113 9.393686 4.964594 8.061615 40 H 7.076920 6.391961 7.492133 2.708626 5.603836 41 H 3.371056 5.069971 4.050956 3.173845 4.530289 42 H 3.392062 7.770664 4.605271 6.933632 6.069757 43 H 2.137511 7.887322 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696428 3.638414 2.573028 45 H 4.093714 4.605179 3.798232 2.549040 3.051992 46 H 4.262059 7.297026 6.143969 2.625829 3.063587 47 H 4.436293 8.521726 6.748878 3.875792 2.519323 48 H 3.083328 7.767552 5.618463 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755939 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738254 10.000978 7.256718 5.387823 42 H 11.086178 12.184603 13.839211 11.506480 9.451136 43 H 9.709744 11.110084 13.067570 11.484920 9.192096 44 H 5.972010 7.013460 8.967366 8.253110 6.073599 45 H 4.766364 5.423519 7.242253 6.626379 4.571002 46 H 5.816784 6.864192 8.428458 6.312108 3.970609 47 H 5.434137 7.013635 8.902085 7.516016 5.117372 48 H 6.732835 8.113102 9.909843 8.021467 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459290 6.096532 4.759945 4.396382 47 H 4.917939 6.929754 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757618196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213734297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2194 1107. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000325 -0.000003254 -0.000002068 2 9 -0.000000511 -0.000001514 -0.000000899 3 9 0.000002386 0.000003109 0.000001505 4 8 0.000000718 0.000000874 0.000000472 5 7 -0.000002169 0.000000741 0.000001185 6 7 -0.000002442 0.000001473 0.000001573 7 7 -0.000002963 0.000002395 0.000002315 8 7 0.000000459 -0.000001017 -0.000000822 9 7 -0.000000037 0.000001655 0.000001160 10 6 -0.000002889 0.000002424 0.000002336 11 6 -0.000002494 0.000001249 0.000001338 12 6 -0.000001403 -0.000000178 0.000000150 13 6 0.000000046 -0.000000193 -0.000000071 14 6 0.000000912 -0.000001168 -0.000001159 15 6 0.000002432 -0.000001151 -0.000001418 16 6 0.000000405 -0.000001818 -0.000001189 17 6 -0.000000370 -0.000002896 -0.000001796 18 6 -0.000000102 -0.000001600 -0.000001053 19 6 -0.000000046 0.000001145 0.000000777 20 6 -0.000000109 -0.000000871 -0.000000717 21 6 -0.000000859 -0.000001463 -0.000000611 22 6 -0.000001010 -0.000000694 -0.000000244 23 6 0.000000034 0.000000377 0.000000301 24 6 0.000000751 0.000000947 0.000000423 25 6 0.000000769 0.000000303 -0.000000054 26 6 0.000000643 0.000000326 0.000000056 27 6 0.000001280 0.000001518 0.000000771 28 6 0.000001697 0.000002013 0.000000764 29 6 0.000001294 0.000001221 0.000000537 30 6 0.000000567 0.000000043 -0.000000057 31 6 0.000000338 -0.000000362 -0.000000458 32 1 -0.000003185 0.000003178 0.000002954 33 1 -0.000002335 0.000000920 0.000001199 34 1 0.000000590 0.000000526 0.000000094 35 1 0.000000448 -0.000002037 -0.000001449 36 1 -0.000000876 -0.000003528 -0.000002187 37 1 -0.000001515 -0.000002352 -0.000001166 38 1 -0.000001501 -0.000001150 -0.000000388 39 1 0.000001380 0.000001876 0.000000890 40 1 0.000001374 0.000000657 0.000000122 41 1 0.000001642 0.000002125 0.000001044 42 1 0.000001624 0.000001595 0.000000662 43 1 0.000000309 -0.000000570 -0.000000435 44 1 -0.000001914 -0.000001077 -0.000000136 45 1 -0.000001823 -0.000000741 -0.000000059 46 1 0.000002962 -0.000000337 -0.000000939 47 1 0.000002975 -0.000001901 -0.000002007 48 1 0.000002845 -0.000000819 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000041 Search for a local minimum. Step number 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= -1.50D-11 DEPred=-1.68D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.71860810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05969 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56540 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.474587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979337 6.700014 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097041 10.862111 5.947821 7 7 0 2.723938 12.460355 4.473065 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815126 4.275758 11.919164 10 6 0 3.051929 11.675309 5.531693 11 6 0 1.478433 12.094209 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095181 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088985 6.423676 10.051639 22 6 0 0.858280 5.861454 10.892575 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254667 5.360350 8.967736 25 6 0 1.298029 5.921807 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706863 6.015551 33 1 0 0.832320 12.479271 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739353 7.102436 8.975452 37 1 0 -0.985537 6.858374 10.482486 38 1 0 0.698624 5.841808 11.965730 39 1 0 3.168220 4.945580 8.554078 40 1 0 1.458411 5.944586 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971799 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491643 6.482799 3.646400 47 1 0 -2.267372 6.486088 3.597063 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409648 3.872007 5.494765 2.820818 0.000000 6 N 5.900389 5.172103 6.070835 3.049362 1.349025 7 N 7.599723 5.296343 5.338196 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058116 10 C 7.183443 5.820906 5.936125 3.981185 2.079912 11 C 6.562099 3.992310 5.022229 3.733594 1.345459 12 C 4.052532 3.007925 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523714 4.946849 5.864755 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506149 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771552 6.005377 6.943339 22 C 6.076017 9.885461 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898271 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919421 4.408844 6.047603 26 C 5.252983 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972924 6.895241 6.558664 4.701455 3.121802 33 H 6.741813 3.376793 4.812245 4.220643 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783314 37 H 4.427793 8.671800 11.301129 6.508288 7.186922 38 H 6.778389 10.746542 12.590847 7.903403 8.684976 39 H 7.116041 9.694845 9.675302 5.733477 7.398485 40 H 4.910521 7.321658 7.927357 3.573640 5.574303 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116294 2.312028 6.117382 3.363946 2.073313 45 H 3.467059 3.840518 6.736785 2.723479 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519787 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054766 11.118575 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804877 0.000000 11 C 2.203912 1.321067 5.609527 11.213229 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970721 7.986577 2.304866 7.760596 7.291202 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123490 10.249054 6.472282 1.163106 8.961503 20 C 5.543227 7.773824 2.454793 5.390106 6.759355 21 C 6.428043 8.687607 3.724288 4.831489 7.607556 22 C 7.140847 9.393417 4.867670 3.508739 8.206831 23 C 7.074986 9.270472 5.075589 2.592414 8.036619 24 C 6.278065 8.416196 4.238681 3.510313 7.233307 25 C 5.461809 7.628888 2.857959 4.833288 6.554330 26 C 3.973127 4.237703 4.397291 11.261238 4.555881 27 C 4.306031 4.256419 5.162084 11.415145 4.607967 28 C 5.374677 4.788534 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863505 4.757731 5.332415 12.488345 5.351304 32 H 2.100195 2.150191 6.305849 9.492913 1.081520 33 H 3.231397 2.149503 6.096887 12.160637 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833184 8.878419 3.348575 7.721188 8.143070 37 H 6.789359 9.014186 4.065526 5.637403 8.000897 38 H 7.960794 10.200347 5.828472 3.488161 8.998034 39 H 6.553269 8.562937 4.881167 3.491555 7.378183 40 H 5.082681 7.124946 2.510173 5.649857 6.142113 41 H 4.087128 4.311840 4.908374 10.601511 4.392290 42 H 7.014005 5.981914 8.265830 14.819540 6.933745 43 H 6.649474 5.951444 7.426412 14.619588 6.870479 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136072 3.755717 46 H 5.583564 6.837726 2.961511 9.584254 6.563032 47 H 6.612393 7.834056 3.474204 10.542282 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255325 8.881937 8.854907 8.891195 9.230872 20 C 7.302619 5.296238 5.227622 4.916970 5.465818 21 C 8.277809 6.320310 6.464060 6.130411 6.765715 22 C 9.145675 7.396438 7.525161 7.324780 7.873888 23 C 9.144785 7.595421 7.558365 7.516199 7.905339 24 C 8.270968 6.769334 6.535599 6.570653 6.833229 25 C 7.307354 5.578852 5.286450 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499372 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684900 5.841261 4.953399 5.698794 37 H 8.520505 6.465016 6.754730 6.299438 7.054214 38 H 9.978339 8.251565 8.485371 8.259167 8.860077 39 H 8.524668 7.238993 6.883355 7.046531 7.167084 40 H 6.771534 5.112193 4.579722 4.582264 4.737718 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894312 6.994673 8.745338 7.059651 33 H 5.679147 7.568715 7.151868 11.172788 7.997380 34 H 2.424750 4.144302 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085529 4.956770 9.801681 6.065378 45 H 2.553874 3.867072 3.481356 8.045468 4.411941 46 H 2.756372 4.800560 4.171949 8.521960 5.053760 47 H 2.703925 4.534188 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855399 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997942 28 C 10.019390 10.912661 10.638100 9.406802 8.363916 29 C 10.783243 11.777613 11.630053 10.452830 9.326675 30 C 10.267816 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080404 7.826864 32 H 7.815039 8.242705 7.965919 7.218400 6.735227 33 H 9.003843 9.957540 10.011644 9.117083 8.071533 34 H 5.037919 5.927033 5.773605 4.665940 3.477661 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843987 12.667138 11.470236 10.367496 43 H 11.001613 12.151911 12.251218 11.212004 9.959650 44 H 7.011070 8.165894 8.486418 7.727021 6.498550 45 H 5.331027 6.429757 6.739303 6.040875 4.858978 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093351 7.110573 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080834 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077543 10.450597 11.100089 10.459762 38 H 9.979026 10.546941 11.932386 12.768460 12.311795 39 H 8.082396 8.108499 9.392281 10.531072 10.517874 40 H 5.845023 6.075998 7.420134 8.429801 8.270164 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330418 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826258 8.696696 8.495379 5.183619 5.218129 37 H 9.080037 8.276676 9.182669 5.566868 6.814254 38 H 10.967366 8.990337 10.795871 6.949315 8.936979 39 H 9.379709 7.272023 9.393625 4.964571 8.061608 40 H 7.076892 6.391869 7.492065 2.708586 5.603827 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605266 6.933631 6.069756 43 H 2.137511 7.887331 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625831 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767557 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738283 10.001002 7.256690 5.387786 42 H 11.086179 12.184633 13.839236 11.506454 9.451107 43 H 9.709747 11.110116 13.067595 11.484897 9.192070 44 H 5.972021 7.013510 8.967402 8.253073 6.073555 45 H 4.766377 5.423575 7.242292 6.626339 4.570949 46 H 5.816781 6.864187 8.428455 6.312126 3.970632 47 H 5.434125 7.013612 8.902068 7.516037 5.117400 48 H 6.732829 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501834 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759945 4.396382 47 H 4.917932 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754922028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211038273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000029 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1355 726. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000147 -0.000003293 -0.000002183 2 9 -0.000000418 -0.000001551 -0.000000911 3 9 0.000002367 0.000003135 0.000001487 4 8 0.000000713 0.000000853 0.000000350 5 7 -0.000002274 0.000000862 0.000000803 6 7 -0.000002250 0.000001408 0.000001750 7 7 -0.000003072 0.000002268 0.000002349 8 7 0.000000457 -0.000000999 -0.000000762 9 7 -0.000000075 0.000001710 0.000001117 10 6 -0.000002833 0.000002528 0.000002252 11 6 -0.000002288 0.000001427 0.000001585 12 6 -0.000001619 -0.000000569 0.000000093 13 6 0.000000248 -0.000000032 -0.000000139 14 6 0.000000792 -0.000001407 -0.000000988 15 6 0.000002541 -0.000001039 -0.000001293 16 6 0.000000257 -0.000001643 -0.000001389 17 6 -0.000000469 -0.000002846 -0.000001838 18 6 -0.000000021 -0.000001680 -0.000000906 19 6 0.000000149 0.000000977 0.000000947 20 6 -0.000000032 -0.000000941 -0.000000539 21 6 -0.000000884 -0.000001356 -0.000000899 22 6 -0.000000922 -0.000000701 -0.000000252 23 6 -0.000000204 0.000000521 0.000000238 24 6 0.000000739 0.000000943 0.000000267 25 6 0.000000636 0.000000270 0.000000056 26 6 0.000000615 0.000000359 0.000000098 27 6 0.000001399 0.000001573 0.000000616 28 6 0.000001654 0.000001936 0.000001007 29 6 0.000001388 0.000001232 0.000000461 30 6 0.000000633 0.000000056 -0.000000192 31 6 0.000000150 -0.000000361 -0.000000175 32 1 -0.000003234 0.000003189 0.000002911 33 1 -0.000002362 0.000000865 0.000001219 34 1 0.000000574 0.000000471 0.000000275 35 1 0.000000405 -0.000002009 -0.000001457 36 1 -0.000000795 -0.000003573 -0.000002158 37 1 -0.000001501 -0.000002287 -0.000001159 38 1 -0.000001468 -0.000001119 -0.000000340 39 1 0.000001382 0.000001811 0.000000912 40 1 0.000001355 0.000000632 0.000000078 41 1 0.000001600 0.000002158 0.000001010 42 1 0.000001599 0.000001604 0.000000671 43 1 0.000000280 -0.000000556 -0.000000461 44 1 -0.000001940 -0.000001006 -0.000000275 45 1 -0.000001821 -0.000000715 0.000000030 46 1 0.000002906 -0.000000342 -0.000000967 47 1 0.000002943 -0.000001938 -0.000002030 48 1 0.000002847 -0.000000824 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000054 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= 9.55D-12 DEPred=-1.47D-11 R=-6.48D-01 Trust test=-6.48D-01 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.54501749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.017815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700013 2 9 0 -2.025400 10.793228 2.825092 3 9 0 2.451680 9.492869 0.044072 4 8 0 1.048680 8.394973 4.494280 5 7 0 1.086016 11.149279 5.102096 6 7 0 2.097035 10.862113 5.947816 7 7 0 2.723913 12.460376 4.473073 8 7 0 -0.528069 7.361679 6.474253 9 7 0 3.815122 4.275747 11.919160 10 6 0 3.051915 11.675323 5.531692 11 6 0 1.478410 12.094223 4.228387 12 6 0 -0.145753 10.401599 5.140512 13 6 0 -0.086173 9.166720 4.198456 14 6 0 -1.387626 8.317734 4.367624 15 6 0 -1.372934 7.095171 3.442897 16 6 0 -1.517966 7.870655 5.795367 17 6 0 -2.201394 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017747 4.747214 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088958 6.423727 10.051641 22 6 0 0.858306 5.861502 10.892578 23 6 0 2.036639 5.325509 10.352122 24 6 0 2.254639 5.360291 8.967727 25 6 0 1.298003 5.921752 8.135584 26 6 0 0.055865 9.646918 2.763072 27 6 0 1.196462 9.331184 2.025189 28 6 0 1.340242 9.811716 0.731410 29 6 0 0.380234 10.610027 0.125281 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706881 6.015546 33 1 0 0.832291 12.479287 3.452402 34 1 0 0.863562 7.954275 5.347329 35 1 0 -2.244385 8.950287 4.120624 36 1 0 -2.739345 7.102447 8.975455 37 1 0 -0.985488 6.858470 10.482491 38 1 0 0.698671 5.841898 11.965737 39 1 0 3.168171 4.945478 8.554065 40 1 0 1.458364 5.944492 7.063043 41 1 0 1.968582 8.716738 2.471416 42 1 0 0.527766 10.969072 -0.887533 43 1 0 -1.546208 11.552198 0.428220 44 1 0 -0.971808 11.058740 4.865905 45 1 0 -0.284884 10.075108 6.172403 46 1 0 -0.491632 6.482791 3.646402 47 1 0 -2.267362 6.486076 3.597054 48 1 0 -1.343678 7.408170 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886195 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409634 3.872006 5.494756 2.820822 0.000000 6 N 5.900381 5.172100 6.070815 3.049360 1.349025 7 N 7.599709 5.296339 5.338189 4.397086 2.190286 8 N 2.553981 5.228183 7.400548 2.733885 4.339816 9 N 9.345938 12.621067 13.042050 8.930290 10.058123 10 C 7.183433 5.820902 5.936106 3.981189 2.079912 11 C 6.562083 3.992307 5.022230 3.733607 1.345459 12 C 4.052518 3.007926 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744955 3.805656 5.650543 2.942635 5.023462 16 C 1.736254 4.197791 7.174055 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307125 8.760775 4.033849 5.280170 19 C 8.185550 11.506148 12.151090 7.896967 9.060645 20 C 3.980606 7.581417 9.433486 4.692535 5.971659 21 C 4.701472 8.664026 10.771533 6.005356 6.943299 22 C 6.076017 9.885444 11.550574 6.884253 7.844879 23 C 6.760731 10.151467 11.126322 6.686702 7.898276 24 C 6.290504 9.250270 9.836090 5.538535 7.058412 25 C 4.973169 7.935843 8.919440 4.408864 6.047647 26 C 5.252979 2.376876 3.627205 2.355871 2.964681 27 C 6.423210 3.627371 2.350859 2.644757 3.575615 28 C 7.601593 4.083432 1.345136 4.031297 4.577838 29 C 7.845133 3.620721 2.354894 4.943828 5.055453 30 C 6.921909 2.347262 3.613300 4.794862 4.640914 31 C 5.589398 1.356428 4.072390 3.682822 3.634039 32 H 7.972916 6.895237 6.558639 4.701457 3.121802 33 H 6.741794 3.376790 4.812258 4.220658 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008385 6.783299 37 H 4.427795 8.671764 11.301096 6.508252 7.186851 38 H 6.778391 10.746516 12.590819 7.903377 8.684923 39 H 7.116037 9.694869 9.675335 5.733508 7.398555 40 H 4.910514 7.321685 7.927397 3.573688 5.574385 41 H 6.562864 4.515395 2.593793 2.245380 3.690075 42 H 8.884019 4.509231 2.597788 5.988426 6.018286 43 H 7.362229 2.559426 4.513481 5.764925 5.379225 44 H 4.116276 2.312027 6.117376 3.363946 2.073312 45 H 3.467044 3.840519 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540798 2.597672 5.136549 47 H 3.519802 4.382468 6.628261 3.930017 5.937656 48 H 4.645540 3.479585 4.927687 3.331680 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369995 0.000000 9 N 9.054777 11.118593 7.617959 0.000000 10 C 1.321463 1.358149 5.684385 9.804895 0.000000 11 C 2.203912 1.321067 5.609532 11.213242 2.085665 12 C 2.427738 3.594304 3.341579 9.958146 3.464170 13 C 3.271240 4.338222 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701329 6.828678 3.158155 10.330156 6.702249 16 C 4.694710 6.388078 1.303779 8.880656 5.952213 17 C 5.970712 7.986565 2.304866 7.760595 7.291193 18 C 5.179646 7.298705 1.376074 6.856900 6.481158 19 C 8.123500 10.249071 6.472281 1.163106 8.961520 20 C 5.543229 7.773828 2.454793 5.390105 6.759360 21 C 6.428003 8.687566 3.724283 4.831489 7.607515 22 C 7.140814 9.393385 4.867665 3.508739 8.206798 23 C 7.074994 9.270485 5.075587 2.592414 8.036633 24 C 6.278117 8.416255 4.238683 3.510313 7.233368 25 C 5.461863 7.628946 2.857963 4.833288 6.554391 26 C 3.973118 4.237704 4.397291 11.261237 4.555875 27 C 4.306016 4.256417 5.162085 11.415143 4.607955 28 C 5.374659 4.788527 6.517170 12.725476 5.426376 29 C 6.075596 5.274459 7.189314 13.820896 6.123889 30 C 5.844855 5.255010 6.664907 13.702742 6.084055 31 C 4.863498 4.757726 5.332414 12.488344 5.351297 32 H 2.100195 2.150191 6.305858 9.492936 1.081520 33 H 3.231397 2.149503 6.096891 12.160648 3.145877 34 H 3.215208 4.952795 1.886205 8.089020 4.320772 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833174 8.878403 3.348575 7.721184 8.143058 37 H 6.789284 9.014107 4.065516 5.637405 8.000819 38 H 7.960738 10.200288 5.828466 3.488161 8.997974 39 H 6.553353 8.563035 4.881172 3.491554 7.378284 40 H 5.082778 7.125048 2.510181 5.649858 6.142220 41 H 4.087112 4.311842 4.908376 10.601509 4.392279 42 H 7.013989 5.981902 8.265831 14.819538 6.933727 43 H 6.649465 5.951434 7.426411 14.619587 6.870467 44 H 3.259908 3.972060 4.056101 10.893673 4.124779 45 H 2.518602 4.198820 2.740976 9.136074 3.755719 46 H 5.583562 6.837737 2.961505 9.584243 6.563036 47 H 6.612393 7.834060 3.474203 10.542277 7.678920 48 H 6.031906 6.810615 4.159307 11.274600 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808415 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157762 4.731225 4.782357 3.914766 4.693080 18 C 6.607500 4.329344 4.228257 3.662574 4.347081 19 C 10.255336 8.881938 8.854905 8.891193 9.230865 20 C 7.302620 5.296234 5.227619 4.916968 5.465816 21 C 8.277769 6.320276 6.464039 6.130404 6.765718 22 C 9.145643 7.396410 7.525143 7.324773 7.873889 23 C 9.144793 7.595420 7.558362 7.516196 7.905333 24 C 8.271017 6.769361 6.535614 6.570655 6.833216 25 C 7.307403 5.578882 5.286468 5.210648 5.525589 26 C 3.187489 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632024 3.689369 28 C 4.178251 4.690024 3.804088 4.784903 4.700329 29 C 4.499368 5.047044 4.346427 5.135895 5.141438 30 C 4.216905 4.365984 3.844300 4.425989 4.669976 31 C 3.567979 3.092198 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157886 6.590127 7.546890 33 H 1.080694 2.850100 3.517566 4.804601 5.818231 34 H 4.332348 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077249 5.684885 5.841256 4.953400 5.698801 37 H 8.520430 6.464956 6.754693 6.299425 7.054221 38 H 9.978283 8.251522 8.485344 8.259159 8.860081 39 H 8.524749 7.239040 6.883384 7.046537 7.167067 40 H 6.771623 5.112252 4.579761 4.582272 4.737697 41 H 3.838570 3.799110 2.721611 3.875428 3.839138 42 H 5.323752 6.092042 5.430716 6.189911 6.113296 43 H 4.887063 5.048847 4.694347 5.099590 5.383623 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975613 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032717 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531578 4.942592 3.759861 2.451936 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430581 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827457 6.574168 11.411024 7.713872 32 H 6.739378 7.894306 6.994676 8.745359 7.059659 33 H 5.679145 7.568698 7.151862 11.172797 7.997379 34 H 2.424750 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747360 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882282 4.631280 2.673335 3.409523 40 H 3.765056 4.026039 2.680507 4.594613 2.152364 41 H 4.890861 7.114602 6.242680 9.660329 6.848277 42 H 7.645022 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365423 5.085514 4.956761 9.801682 6.065373 45 H 2.553872 3.867057 3.481348 8.045470 4.411936 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703929 4.534201 4.422472 9.434043 5.598217 48 H 3.435145 5.727670 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970771 9.003453 8.954983 7.855414 6.654597 27 C 8.633049 9.528044 9.278423 8.067624 6.997961 28 C 10.019371 10.912643 10.638098 9.406818 8.363934 29 C 10.783223 11.777595 11.630051 10.452846 9.326692 30 C 10.267795 11.365235 11.381501 10.296989 9.078126 31 C 8.911549 10.035382 10.113936 9.080418 7.826880 32 H 7.814999 8.242673 7.965937 7.218470 6.735294 33 H 9.003803 9.957509 10.011650 9.117127 8.071577 34 H 5.037899 5.927016 5.773602 4.665955 3.477680 35 H 6.797524 8.063910 8.384375 7.524872 6.151459 36 H 2.939964 4.261267 5.278517 5.289144 4.289477 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182370 8.961085 8.579662 7.317761 6.351726 42 H 11.861958 12.843969 12.667136 11.470251 10.367514 43 H 11.001593 12.151893 12.251216 11.212018 9.959665 44 H 7.011037 8.165868 8.486417 7.727046 6.498577 45 H 5.330990 6.429728 6.739303 6.040903 4.859010 46 H 6.418156 7.396986 7.259349 6.092497 4.865215 47 H 6.812564 7.961442 8.093348 7.110556 5.799012 48 H 7.820031 8.912542 8.891823 7.767226 6.490854 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397462 1.386406 32 H 5.525006 5.434300 6.219936 7.009734 7.080819 33 H 3.016675 3.475645 3.844183 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273409 9.077509 10.450562 11.100053 10.459726 38 H 9.978999 10.546914 11.932358 12.768432 12.311767 39 H 8.082425 8.108531 9.392312 10.531102 10.517902 40 H 5.845059 6.076039 7.420172 8.429836 8.270196 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330425 3.686643 4.789017 5.494773 5.261233 47 H 4.010466 4.750103 5.682130 6.005827 5.437568 48 H 2.665611 3.207455 3.968777 4.287162 3.890910 31 32 33 34 35 31 C 0.000000 32 H 6.388411 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948044 4.905860 0.000000 35 H 2.820244 7.100361 4.729302 3.486572 0.000000 36 H 7.826253 8.696687 8.495358 5.183614 5.218130 37 H 9.080000 8.276598 9.182596 5.566836 6.814240 38 H 10.967339 8.990275 10.795817 6.949291 8.936971 39 H 9.379736 7.272136 9.393700 4.964599 8.061616 40 H 7.076924 6.391982 7.492146 2.708633 5.603836 41 H 3.371056 5.069969 4.050958 3.173845 4.530289 42 H 3.392062 7.770658 4.605271 6.933632 6.069757 43 H 2.137511 7.887317 3.957578 6.553601 4.570694 44 H 2.790850 5.162018 2.696427 3.638414 2.573027 45 H 4.093714 4.605180 3.798232 2.549041 3.051993 46 H 4.262060 7.297027 6.143971 2.625828 3.063587 47 H 4.436294 8.521727 6.748878 3.875791 2.519323 48 H 3.083328 7.767551 5.618464 3.725682 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325231 0.000000 38 H 4.727655 2.463702 0.000000 39 H 6.303081 4.962988 4.305985 0.000000 40 H 4.755937 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738250 10.000975 7.256723 5.387830 42 H 11.086178 12.184598 13.839207 11.506485 9.451141 43 H 9.709742 11.110080 13.067567 11.484924 9.192100 44 H 5.972005 7.013451 8.967361 8.253117 6.073606 45 H 4.766360 5.423510 7.242248 6.626387 4.571011 46 H 5.816786 6.864193 8.428458 6.312103 3.970603 47 H 5.434140 7.013638 8.902087 7.516010 5.117365 48 H 6.732837 8.113102 9.909843 8.021463 5.636971 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501831 0.000000 45 H 4.540989 7.162560 6.063694 1.773792 0.000000 46 H 3.524737 6.459292 6.096534 4.759944 4.396382 47 H 4.917940 6.929756 6.018901 4.919116 4.841879 48 H 3.562178 5.192654 4.591949 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757385593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213501645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000032 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1092 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000390 -0.000003243 -0.000002047 2 9 -0.000000509 -0.000001514 -0.000000902 3 9 0.000002399 0.000003103 0.000001495 4 8 0.000000703 0.000000876 0.000000485 5 7 -0.000002074 0.000000705 0.000001274 6 7 -0.000002520 0.000001528 0.000001464 7 7 -0.000002869 0.000002478 0.000002280 8 7 0.000000440 -0.000001019 -0.000000806 9 7 -0.000000048 0.000001661 0.000001150 10 6 -0.000002926 0.000002327 0.000002424 11 6 -0.000002635 0.000001161 0.000001342 12 6 -0.000001355 -0.000000123 0.000000162 13 6 0.000000054 -0.000000172 -0.000000073 14 6 0.000000918 -0.000001163 -0.000001190 15 6 0.000002437 -0.000001154 -0.000001425 16 6 0.000000499 -0.000001866 -0.000001108 17 6 -0.000000385 -0.000002902 -0.000001776 18 6 -0.000000084 -0.000001558 -0.000001196 19 6 -0.000000172 0.000001221 0.000000667 20 6 -0.000000099 -0.000000879 -0.000000699 21 6 -0.000000837 -0.000001482 -0.000000579 22 6 -0.000000905 -0.000000749 -0.000000274 23 6 0.000000051 0.000000369 0.000000312 24 6 0.000000749 0.000000939 0.000000549 25 6 0.000000797 0.000000292 -0.000000050 26 6 0.000000620 0.000000331 0.000000054 27 6 0.000001256 0.000001514 0.000000803 28 6 0.000001705 0.000002014 0.000000748 29 6 0.000001266 0.000001234 0.000000542 30 6 0.000000560 0.000000036 -0.000000032 31 6 0.000000378 -0.000000378 -0.000000479 32 1 -0.000003157 0.000003188 0.000002958 33 1 -0.000002342 0.000000941 0.000001171 34 1 0.000000584 0.000000532 0.000000076 35 1 0.000000443 -0.000002038 -0.000001450 36 1 -0.000000888 -0.000003527 -0.000002181 37 1 -0.000001525 -0.000002354 -0.000001164 38 1 -0.000001504 -0.000001153 -0.000000412 39 1 0.000001360 0.000001893 0.000000896 40 1 0.000001374 0.000000662 0.000000131 41 1 0.000001646 0.000002123 0.000001044 42 1 0.000001627 0.000001595 0.000000657 43 1 0.000000315 -0.000000573 -0.000000436 44 1 -0.000001909 -0.000001086 -0.000000126 45 1 -0.000001817 -0.000000735 -0.000000092 46 1 0.000002956 -0.000000332 -0.000000938 47 1 0.000002970 -0.000001904 -0.000002006 48 1 0.000002843 -0.000000821 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001481 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 0.000000054 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.82D-11 DEPred=-2.02D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.97388313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03112 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.279467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979338 6.700015 2 9 0 -2.025396 10.793242 2.825096 3 9 0 2.451661 9.492843 0.044059 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086027 11.149278 5.102095 6 7 0 2.097041 10.862111 5.947822 7 7 0 2.723939 12.460353 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815126 4.275758 11.919164 10 6 0 3.051930 11.675308 5.531693 11 6 0 1.478435 12.094208 4.228377 12 6 0 -0.145746 10.401607 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095182 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201399 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088986 6.423673 10.051639 22 6 0 0.858279 5.861451 10.892575 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254668 5.360353 8.967737 25 6 0 1.298031 5.921810 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331174 2.025183 28 6 0 1.340229 9.811700 0.731401 29 6 0 0.380224 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706863 6.015553 33 1 0 0.832322 12.479270 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739353 7.102437 8.975452 37 1 0 -0.985540 6.858368 10.482486 38 1 0 0.698621 5.841803 11.965730 39 1 0 3.168223 4.945586 8.554078 40 1 0 1.458414 5.944591 7.063056 41 1 0 1.968570 8.716725 2.471409 42 1 0 0.527753 10.969055 -0.887542 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971799 11.058752 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491643 6.482800 3.646400 47 1 0 -2.267372 6.486088 3.597064 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409648 3.872007 5.494766 2.820818 0.000000 6 N 5.900389 5.172103 6.070838 3.049362 1.349025 7 N 7.599722 5.296343 5.338197 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621069 13.042053 8.930292 10.058116 10 C 7.183443 5.820906 5.936128 3.981184 2.079912 11 C 6.562099 3.992310 5.022229 3.733592 1.345459 12 C 4.052532 3.007925 5.791909 2.422979 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744947 3.805657 5.650532 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296614 9.523714 4.946849 5.864755 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664048 10.771553 6.005378 6.943341 22 C 6.076017 9.885462 11.550592 6.884272 7.844913 23 C 6.760733 10.151470 11.126324 6.686705 7.898271 24 C 6.290507 9.250257 9.836071 5.538517 7.058368 25 C 4.973173 7.935829 8.919420 4.408843 6.047600 26 C 5.252983 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575623 28 C 7.601593 4.083432 1.345136 4.031297 4.577848 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895241 6.558667 4.701454 3.121802 33 H 6.741814 3.376794 4.812243 4.220641 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452020 7.208235 10.603322 6.008389 6.783314 37 H 4.427793 8.671802 11.301131 6.508290 7.186926 38 H 6.778389 10.746544 12.590849 7.903405 8.684979 39 H 7.116042 9.694844 9.675300 5.733475 7.398481 40 H 4.910521 7.321656 7.927355 3.573638 5.574299 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884020 4.509231 2.597788 5.988425 6.018297 43 H 7.362234 2.559426 4.513481 5.764925 5.379232 44 H 4.116294 2.312028 6.117382 3.363946 2.073313 45 H 3.467059 3.840518 6.736786 2.723478 2.044203 46 H 4.223230 4.648317 5.540781 2.597672 5.136546 47 H 3.519787 4.382472 6.628250 3.930017 5.937655 48 H 4.645531 3.479584 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369986 0.000000 9 N 9.054767 11.118574 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804876 0.000000 11 C 2.203912 1.321067 5.609526 11.213229 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701332 6.828672 3.158158 10.330164 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970720 7.986577 2.304866 7.760597 7.291201 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123490 10.249054 6.472283 1.163106 8.961502 20 C 5.543226 7.773824 2.454793 5.390106 6.759354 21 C 6.428045 8.687609 3.724288 4.831489 7.607558 22 C 7.140849 9.393419 4.867670 3.508739 8.206832 23 C 7.074986 9.270471 5.075589 2.592414 8.036618 24 C 6.278063 8.416192 4.238680 3.510314 7.233303 25 C 5.461807 7.628884 2.857959 4.833288 6.554326 26 C 3.973128 4.237703 4.397291 11.261239 4.555882 27 C 4.306033 4.256419 5.162084 11.415145 4.607968 28 C 5.374679 4.788534 6.517169 12.725479 5.426395 29 C 6.075614 5.274470 7.189313 13.820898 6.123907 30 C 5.844867 5.255020 6.664907 13.702744 6.084068 31 C 4.863506 4.757731 5.332416 12.488346 5.351305 32 H 2.100195 2.150191 6.305848 9.492912 1.081520 33 H 3.231397 2.149503 6.096887 12.160637 3.145877 34 H 3.215206 4.952781 1.886205 8.089023 4.320764 35 H 5.083466 6.093352 3.317979 10.926397 6.121088 36 H 6.833183 8.878419 3.348575 7.721188 8.143069 37 H 6.789363 9.014190 4.065527 5.637403 8.000901 38 H 7.960797 10.200351 5.828472 3.488161 8.998037 39 H 6.553265 8.562931 4.881166 3.491555 7.378177 40 H 5.082676 7.124940 2.510172 5.649857 6.142107 41 H 4.087130 4.311839 4.908374 10.601511 4.392291 42 H 7.014007 5.981915 8.265830 14.819540 6.933747 43 H 6.649475 5.951445 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837725 2.961511 9.584254 6.563031 47 H 6.612393 7.834055 3.474203 10.542281 7.678917 48 H 6.031914 6.810612 4.159311 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157777 4.731238 4.782362 3.914766 4.693073 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255325 8.881938 8.854907 8.891195 9.230872 20 C 7.302619 5.296239 5.227623 4.916970 5.465818 21 C 8.277811 6.320312 6.464061 6.130411 6.765715 22 C 9.145677 7.396439 7.525162 7.324780 7.873888 23 C 9.144785 7.595421 7.558365 7.516199 7.905339 24 C 8.270966 6.769333 6.535599 6.570653 6.833229 25 C 7.307351 5.578851 5.286449 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534754 3.002503 27 C 3.545128 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700320 29 C 4.499372 5.047048 4.346427 5.135892 5.141430 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332335 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684900 5.841261 4.953399 5.698794 37 H 8.520509 6.465020 6.754732 6.299439 7.054214 38 H 9.978342 8.251567 8.485373 8.259168 8.860077 39 H 8.524663 7.238991 6.883354 7.046530 7.167085 40 H 6.771528 5.112190 4.579720 4.582263 4.737719 41 H 3.838562 3.799114 2.721611 3.875424 3.839130 42 H 5.323757 6.092047 5.430716 6.189908 6.113287 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975601 4.208213 2.769951 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879993 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739374 7.894311 6.994673 8.745337 7.059650 33 H 5.679147 7.568716 7.151868 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365429 5.085529 4.956770 9.801682 6.065379 45 H 2.553874 3.867072 3.481356 8.045469 4.411941 46 H 2.756372 4.800560 4.171949 8.521960 5.053760 47 H 2.703925 4.534188 4.422466 9.434046 5.598214 48 H 3.435145 5.727664 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003472 8.954986 7.855398 6.654579 27 C 8.633070 9.528063 9.278425 8.067607 6.997941 28 C 10.019392 10.912662 10.638100 9.406801 8.363915 29 C 10.783244 11.777614 11.630054 10.452830 9.326674 30 C 10.267817 11.365254 11.381504 10.296974 9.078110 31 C 8.911571 10.035401 10.113939 9.080404 7.826864 32 H 7.815041 8.242707 7.965918 7.218396 6.735223 33 H 9.003845 9.957543 10.011644 9.117081 8.071530 34 H 5.037920 5.927034 5.773605 4.665940 3.477660 35 H 6.797532 8.063916 8.384377 7.524868 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182390 8.961104 8.579663 7.317742 6.351704 42 H 11.861979 12.843988 12.667139 11.470235 10.367495 43 H 11.001614 12.151912 12.251219 11.212004 9.959650 44 H 7.011072 8.165896 8.486418 7.727020 6.498549 45 H 5.331029 6.429759 6.739304 6.040874 4.858976 46 H 6.418155 7.396987 7.259358 6.092515 4.865233 47 H 6.812547 7.961429 8.093350 7.110573 5.799030 48 H 7.820031 8.912544 8.891831 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219960 7.009756 7.080835 33 H 3.016663 3.475630 3.844170 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273447 9.077545 10.450599 11.100091 10.459764 38 H 9.979028 10.546943 11.932388 12.768462 12.311797 39 H 8.082395 8.108497 9.392279 10.531071 10.517873 40 H 5.845021 6.075996 7.420132 8.429799 8.270162 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330418 3.686630 4.789003 5.494760 5.261224 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948036 4.905846 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826258 8.696695 8.495379 5.183619 5.218129 37 H 9.080039 8.276680 9.182674 5.566870 6.814255 38 H 10.967368 8.990340 10.795874 6.949317 8.936980 39 H 9.379708 7.272017 9.393621 4.964570 8.061608 40 H 7.076891 6.391863 7.492061 2.708583 5.603827 41 H 3.371056 5.069985 4.050940 3.173843 4.530286 42 H 3.392062 7.770683 4.605265 6.933631 6.069755 43 H 2.137511 7.887332 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262054 7.297024 6.143954 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767557 5.618453 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738284 10.001004 7.256688 5.387783 42 H 11.086179 12.184636 13.839238 11.506453 9.451105 43 H 9.709747 11.110118 13.067597 11.484896 9.192069 44 H 5.972021 7.013514 8.967405 8.253071 6.073552 45 H 4.766377 5.423579 7.242295 6.626337 4.570946 46 H 5.816781 6.864187 8.428455 6.312127 3.970633 47 H 5.434124 7.013610 8.902066 7.516038 5.117402 48 H 6.732829 8.113100 9.909843 8.021479 5.636989 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524723 6.459279 6.096526 4.759946 4.396381 47 H 4.917932 6.929748 6.018900 4.919119 4.841877 48 H 3.562174 5.192645 4.591943 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754768580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210884832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000034 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1100 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000178 -0.000003288 -0.000002205 2 9 -0.000000384 -0.000001558 -0.000000926 3 9 0.000002382 0.000003131 0.000001471 4 8 0.000000690 0.000000851 0.000000336 5 7 -0.000002131 0.000000850 0.000000846 6 7 -0.000002333 0.000001474 0.000001625 7 7 -0.000002991 0.000002374 0.000002250 8 7 0.000000377 -0.000000988 -0.000000697 9 7 -0.000000058 0.000001702 0.000001132 10 6 -0.000002872 0.000002404 0.000002390 11 6 -0.000002432 0.000001343 0.000001654 12 6 -0.000001615 -0.000000569 0.000000095 13 6 0.000000295 0.000000018 -0.000000157 14 6 0.000000762 -0.000001441 -0.000000992 15 6 0.000002563 -0.000001024 -0.000001276 16 6 0.000000343 -0.000001655 -0.000001370 17 6 -0.000000461 -0.000002851 -0.000001813 18 6 0.000000024 -0.000001660 -0.000001024 19 6 0.000000024 0.000001045 0.000000835 20 6 -0.000000039 -0.000000951 -0.000000516 21 6 -0.000000870 -0.000001359 -0.000000873 22 6 -0.000000815 -0.000000755 -0.000000286 23 6 -0.000000185 0.000000510 0.000000285 24 6 0.000000726 0.000000946 0.000000347 25 6 0.000000672 0.000000241 0.000000067 26 6 0.000000594 0.000000369 0.000000105 27 6 0.000001401 0.000001574 0.000000621 28 6 0.000001651 0.000001918 0.000001043 29 6 0.000001381 0.000001249 0.000000438 30 6 0.000000630 0.000000055 -0.000000184 31 6 0.000000130 -0.000000367 -0.000000134 32 1 -0.000003206 0.000003214 0.000002898 33 1 -0.000002344 0.000000868 0.000001209 34 1 0.000000579 0.000000462 0.000000295 35 1 0.000000394 -0.000002004 -0.000001459 36 1 -0.000000792 -0.000003585 -0.000002146 37 1 -0.000001524 -0.000002286 -0.000001164 38 1 -0.000001487 -0.000001124 -0.000000369 39 1 0.000001362 0.000001836 0.000000911 40 1 0.000001351 0.000000651 0.000000073 41 1 0.000001597 0.000002162 0.000001001 42 1 0.000001598 0.000001603 0.000000668 43 1 0.000000281 -0.000000555 -0.000000466 44 1 -0.000001940 -0.000001012 -0.000000290 45 1 -0.000001828 -0.000000707 0.000000023 46 1 0.000002894 -0.000000339 -0.000000971 47 1 0.000002935 -0.000001945 -0.000002033 48 1 0.000002846 -0.000000827 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000041 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= -2.27D-12 DEPred=-2.28D-11 R= 9.97D-02 Trust test= 9.97D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.08255382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.112335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793232 2.825094 3 9 0 2.451673 9.492861 0.044067 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086019 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947818 7 7 0 2.723922 12.460369 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815123 4.275751 11.919162 10 6 0 3.051920 11.675318 5.531693 11 6 0 1.478418 12.094219 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215792 20 6 0 0.113350 6.455740 8.663743 21 6 0 -0.088967 6.423711 10.051640 22 6 0 0.858297 5.861487 10.892577 23 6 0 2.036639 5.325512 10.352124 24 6 0 2.254648 5.360310 8.967731 25 6 0 1.298012 5.921770 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331181 2.025187 28 6 0 1.340237 9.811711 0.731407 29 6 0 0.380230 10.610024 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018653 11.706875 6.015549 33 1 0 0.832301 12.479282 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120626 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985504 6.858439 10.482489 38 1 0 0.698655 5.841869 11.965734 39 1 0 3.168187 4.945511 8.554070 40 1 0 1.458379 5.944523 7.063047 41 1 0 1.968578 8.716734 2.471413 42 1 0 0.527761 10.969066 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058744 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482793 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343683 7.408173 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872006 5.494760 2.820821 0.000000 6 N 5.900383 5.172101 6.070823 3.049361 1.349025 7 N 7.599714 5.296340 5.338193 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042052 8.930291 10.058121 10 C 7.183437 5.820903 5.936114 3.981188 2.079912 11 C 6.562088 3.992308 5.022231 3.733602 1.345459 12 C 4.052523 3.007925 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650539 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946846 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060643 20 C 3.980606 7.581418 9.433486 4.692536 5.971660 21 C 4.701471 8.664032 10.771539 6.005363 6.943312 22 C 6.076017 9.885449 11.550580 6.884259 7.844889 23 C 6.760732 10.151468 11.126324 6.686703 7.898274 24 C 6.290505 9.250266 9.836085 5.538530 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972919 6.895238 6.558649 4.701457 3.121802 33 H 6.741801 3.376791 4.812254 4.220653 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783304 37 H 4.427795 8.671775 11.301107 6.508264 7.186874 38 H 6.778390 10.746524 12.590829 7.903385 8.684940 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927384 3.573673 5.574358 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379227 44 H 4.116283 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840518 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540793 2.597672 5.136548 47 H 3.519797 4.382469 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054774 11.118587 7.617960 0.000000 10 C 1.321463 1.358149 5.684382 9.804889 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271241 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158156 10.330159 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970715 7.986569 2.304866 7.760595 7.291196 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123497 10.249065 6.472282 1.163106 8.961514 20 C 5.543228 7.773827 2.454793 5.390105 6.759358 21 C 6.428015 8.687579 3.724284 4.831489 7.607528 22 C 7.140825 9.393395 4.867666 3.508739 8.206808 23 C 7.074991 9.270481 5.075588 2.592414 8.036628 24 C 6.278100 8.416236 4.238682 3.510313 7.233348 25 C 5.461846 7.628927 2.857962 4.833288 6.554371 26 C 3.973122 4.237704 4.397291 11.261238 4.555878 27 C 4.306022 4.256418 5.162085 11.415144 4.607960 28 C 5.374666 4.788530 6.517170 12.725477 5.426383 29 C 6.075602 5.274464 7.189313 13.820897 6.123895 30 C 5.844859 5.255014 6.664907 13.702742 6.084059 31 C 4.863500 4.757728 5.332414 12.488345 5.351299 32 H 2.100195 2.150191 6.305854 9.492928 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952791 1.886205 8.089021 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833177 8.878409 3.348575 7.721185 8.143062 37 H 6.789308 9.014132 4.065519 5.637404 8.000844 38 H 7.960756 10.200307 5.828468 3.488161 8.997993 39 H 6.553326 8.563003 4.881170 3.491554 7.378250 40 H 5.082746 7.125015 2.510179 5.649857 6.142185 41 H 4.087119 4.311842 4.908375 10.601510 4.392284 42 H 7.013995 5.981907 8.265831 14.819539 6.933734 43 H 6.649468 5.951437 7.426411 14.619588 6.870472 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583563 6.837734 2.961507 9.584246 6.563035 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731229 4.782358 3.914766 4.693077 18 C 6.607502 4.329347 4.228258 3.662574 4.347081 19 C 10.255332 8.881938 8.854906 8.891193 9.230867 20 C 7.302619 5.296235 5.227620 4.916969 5.465816 21 C 8.277782 6.320287 6.464046 6.130406 6.765717 22 C 9.145653 7.396419 7.525149 7.324775 7.873888 23 C 9.144790 7.595420 7.558363 7.516197 7.905335 24 C 8.271001 6.769352 6.535610 6.570654 6.833221 25 C 7.307387 5.578872 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216906 4.365985 3.844299 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332344 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953399 5.698799 37 H 8.520454 6.464976 6.754705 6.299429 7.054218 38 H 9.978301 8.251536 8.485353 8.259161 8.860080 39 H 8.524722 7.239025 6.883375 7.046535 7.167073 40 H 6.771594 5.112233 4.579749 4.582270 4.737704 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113293 43 H 4.887065 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739377 7.894307 6.994675 8.745352 7.059656 33 H 5.679145 7.568704 7.151864 11.172794 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867062 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422470 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970777 9.003458 8.954984 7.855410 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997955 28 C 10.019377 10.912649 10.638099 9.406813 8.363928 29 C 10.783229 11.777601 11.630052 10.452841 9.326687 30 C 10.267802 11.365241 11.381502 10.296985 9.078121 31 C 8.911556 10.035388 10.113937 9.080414 7.826875 32 H 7.815011 8.242683 7.965931 7.218447 6.735272 33 H 9.003816 9.957519 10.011648 9.117112 8.071563 34 H 5.037906 5.927021 5.773603 4.665950 3.477674 35 H 6.797526 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961091 8.579663 7.317756 6.351720 42 H 11.861964 12.843975 12.667137 11.470247 10.367508 43 H 11.001599 12.151899 12.251217 11.212014 9.959661 44 H 7.011047 8.165876 8.486417 7.727038 6.498568 45 H 5.331002 6.429737 6.739303 6.040894 4.858999 46 H 6.418156 7.396986 7.259352 6.092502 4.865221 47 H 6.812559 7.961438 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434307 6.219945 7.009742 7.080825 33 H 3.016671 3.475641 3.844180 3.842943 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273420 9.077520 10.450574 11.100065 10.459737 38 H 9.979008 10.546923 11.932367 12.768441 12.311776 39 H 8.082416 8.108521 9.392303 10.531093 10.517894 40 H 5.845048 6.076026 7.420160 8.429825 8.270186 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411056 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948041 4.905856 0.000000 35 H 2.820244 7.100361 4.729302 3.486571 0.000000 36 H 7.826254 8.696689 8.495365 5.183616 5.218130 37 H 9.080011 8.276622 9.182619 5.566847 6.814244 38 H 10.967348 8.990294 10.795834 6.949299 8.936973 39 H 9.379727 7.272099 9.393675 4.964590 8.061614 40 H 7.076914 6.391945 7.492120 2.708618 5.603834 41 H 3.371056 5.069975 4.050953 3.173844 4.530288 42 H 3.392062 7.770667 4.605269 6.933632 6.069756 43 H 2.137511 7.887323 3.957579 6.553600 4.570694 44 H 2.790851 5.162018 2.696430 3.638414 2.573028 45 H 4.093714 4.605179 3.798233 2.549040 3.051992 46 H 4.262058 7.297026 6.143966 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727652 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738260 10.000984 7.256713 5.387816 42 H 11.086178 12.184609 13.839217 11.506476 9.451131 43 H 9.709744 11.110091 13.067576 11.484916 9.192091 44 H 5.972011 7.013470 8.967374 8.253103 6.073590 45 H 4.766366 5.423531 7.242262 6.626371 4.570991 46 H 5.816784 6.864191 8.428457 6.312111 3.970613 47 H 5.434135 7.013629 8.902081 7.516020 5.117377 48 H 6.732834 8.113101 9.909843 8.021468 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524732 6.459288 6.096532 4.759945 4.396381 47 H 4.917937 6.929753 6.018901 4.919117 4.841878 48 H 3.562176 5.192651 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756587705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212703830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2795 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000301 -0.000003276 -0.000002052 2 9 -0.000000521 -0.000001512 -0.000000899 3 9 0.000002381 0.000003115 0.000001500 4 8 0.000000696 0.000000866 0.000000440 5 7 -0.000002182 0.000000656 0.000001199 6 7 -0.000002442 0.000001496 0.000001533 7 7 -0.000002879 0.000002369 0.000002383 8 7 0.000000480 -0.000001010 -0.000000872 9 7 -0.000000078 0.000001686 0.000001122 10 6 -0.000002897 0.000002457 0.000002301 11 6 -0.000002493 0.000001275 0.000001391 12 6 -0.000001419 -0.000000231 0.000000163 13 6 0.000000117 -0.000000159 -0.000000068 14 6 0.000000888 -0.000001223 -0.000001140 15 6 0.000002460 -0.000001116 -0.000001387 16 6 0.000000442 -0.000001806 -0.000001181 17 6 -0.000000514 -0.000002870 -0.000001769 18 6 -0.000000098 -0.000001567 -0.000001136 19 6 -0.000000121 0.000001181 0.000000709 20 6 -0.000000072 -0.000000907 -0.000000620 21 6 -0.000000879 -0.000001448 -0.000000596 22 6 -0.000000872 -0.000000763 -0.000000294 23 6 0.000000037 0.000000376 0.000000335 24 6 0.000000761 0.000000936 0.000000549 25 6 0.000000804 0.000000277 -0.000000076 26 6 0.000000612 0.000000345 0.000000081 27 6 0.000001296 0.000001526 0.000000750 28 6 0.000001701 0.000002002 0.000000785 29 6 0.000001278 0.000001235 0.000000540 30 6 0.000000589 0.000000035 -0.000000074 31 6 0.000000360 -0.000000369 -0.000000449 32 1 -0.000003208 0.000003180 0.000002938 33 1 -0.000002378 0.000000928 0.000001147 34 1 0.000000575 0.000000535 0.000000113 35 1 0.000000437 -0.000002036 -0.000001449 36 1 -0.000000856 -0.000003540 -0.000002181 37 1 -0.000001515 -0.000002338 -0.000001173 38 1 -0.000001505 -0.000001140 -0.000000395 39 1 0.000001362 0.000001877 0.000000889 40 1 0.000001362 0.000000661 0.000000104 41 1 0.000001643 0.000002125 0.000001045 42 1 0.000001621 0.000001594 0.000000666 43 1 0.000000310 -0.000000571 -0.000000439 44 1 -0.000001915 -0.000001059 -0.000000166 45 1 -0.000001821 -0.000000722 -0.000000055 46 1 0.000002948 -0.000000336 -0.000000944 47 1 0.000002964 -0.000001913 -0.000002013 48 1 0.000002844 -0.000000824 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000036 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= -1.36D-12 DEPred=-1.11D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.43237860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 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R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.825427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979337 6.700014 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086027 11.149278 5.102095 6 7 0 2.097040 10.862111 5.947822 7 7 0 2.723938 12.460354 4.473066 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815126 4.275758 11.919164 10 6 0 3.051929 11.675308 5.531694 11 6 0 1.478433 12.094209 4.228378 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198456 14 6 0 -1.387629 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861455 10.892575 23 6 0 2.036642 5.325516 10.352125 24 6 0 2.254666 5.360349 8.967736 25 6 0 1.298029 5.921806 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706863 6.015553 33 1 0 0.832320 12.479271 3.452385 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739353 7.102437 8.975452 37 1 0 -0.985536 6.858376 10.482486 38 1 0 0.698625 5.841810 11.965730 39 1 0 3.168219 4.945579 8.554077 40 1 0 1.458410 5.944584 7.063055 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971799 11.058751 4.865906 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267372 6.486087 3.597063 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872008 5.494766 2.820818 0.000000 6 N 5.900388 5.172103 6.070836 3.049362 1.349025 7 N 7.599722 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058115 10 C 7.183442 5.820906 5.936126 3.981184 2.079912 11 C 6.562099 3.992311 5.022229 3.733593 1.345459 12 C 4.052532 3.007925 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296614 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060638 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664047 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884271 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898271 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919421 4.408844 6.047603 26 C 5.252983 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895241 6.558665 4.701454 3.121802 33 H 6.741813 3.376794 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783314 37 H 4.427794 8.671799 11.301129 6.508287 7.186920 38 H 6.778389 10.746542 12.590846 7.903403 8.684974 39 H 7.116041 9.694846 9.675302 5.733477 7.398486 40 H 4.910520 7.321658 7.927358 3.573641 5.574304 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362234 2.559426 4.513481 5.764925 5.379232 44 H 4.116294 2.312028 6.117382 3.363946 2.073313 45 H 3.467058 3.840518 6.736786 2.723479 2.044203 46 H 4.223230 4.648317 5.540783 2.597673 5.136546 47 H 3.519788 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479584 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406960 6.369986 0.000000 9 N 9.054766 11.118574 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804876 0.000000 11 C 2.203912 1.321067 5.609526 11.213229 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970720 7.986576 2.304866 7.760597 7.291201 18 C 5.179647 7.298705 1.376074 6.856901 6.481157 19 C 8.123489 10.249053 6.472283 1.163106 8.961502 20 C 5.543226 7.773823 2.454793 5.390106 6.759354 21 C 6.428041 8.687605 3.724288 4.831489 7.607553 22 C 7.140845 9.393416 4.867669 3.508739 8.206829 23 C 7.074985 9.270471 5.075589 2.592414 8.036618 24 C 6.278066 8.416195 4.238681 3.510313 7.233306 25 C 5.461810 7.628887 2.857959 4.833288 6.554329 26 C 3.973128 4.237703 4.397291 11.261238 4.555881 27 C 4.306032 4.256418 5.162084 11.415144 4.607967 28 C 5.374678 4.788534 6.517169 12.725478 5.426394 29 C 6.075613 5.274470 7.189313 13.820898 6.123906 30 C 5.844866 5.255020 6.664907 13.702743 6.084067 31 C 4.863506 4.757731 5.332415 12.488346 5.351305 32 H 2.100195 2.150191 6.305848 9.492912 1.081520 33 H 3.231397 2.149503 6.096887 12.160637 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878418 3.348575 7.721188 8.143069 37 H 6.789356 9.014183 4.065526 5.637403 8.000894 38 H 7.960792 10.200345 5.828472 3.488161 8.998031 39 H 6.553270 8.562937 4.881167 3.491555 7.378183 40 H 5.082682 7.124947 2.510173 5.649857 6.142114 41 H 4.087129 4.311839 4.908374 10.601510 4.392290 42 H 7.014006 5.981914 8.265830 14.819539 6.933746 43 H 6.649475 5.951445 7.426412 14.619589 6.870480 44 H 3.259906 3.972064 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961511 9.584253 6.563031 47 H 6.612393 7.834055 3.474204 10.542282 7.678917 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255324 8.881937 8.854907 8.891195 9.230872 20 C 7.302619 5.296238 5.227622 4.916970 5.465818 21 C 8.277808 6.320309 6.464060 6.130411 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873888 23 C 9.144784 7.595421 7.558364 7.516199 7.905339 24 C 8.270968 6.769335 6.535599 6.570653 6.833228 25 C 7.307354 5.578853 5.286450 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499372 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684899 5.841261 4.953399 5.698794 37 H 8.520503 6.465015 6.754729 6.299438 7.054214 38 H 9.978337 8.251564 8.485371 8.259167 8.860077 39 H 8.524668 7.238994 6.883356 7.046531 7.167084 40 H 6.771534 5.112194 4.579723 4.582264 4.737717 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323757 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739374 7.894310 6.994672 8.745336 7.059649 33 H 5.679147 7.568715 7.151867 11.172787 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660330 6.848277 42 H 7.645020 10.048100 9.606400 13.834811 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085529 4.956770 9.801682 6.065378 45 H 2.553874 3.867072 3.481356 8.045469 4.411941 46 H 2.756371 4.800560 4.171949 8.521959 5.053760 47 H 2.703925 4.534189 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855399 6.654580 27 C 8.633068 9.528061 9.278425 8.067608 6.997942 28 C 10.019390 10.912661 10.638099 9.406802 8.363916 29 C 10.783242 11.777612 11.630053 10.452830 9.326675 30 C 10.267815 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815036 8.242703 7.965918 7.218400 6.735227 33 H 9.003842 9.957539 10.011643 9.117083 8.071533 34 H 5.037919 5.927032 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961102 8.579663 7.317743 6.351705 42 H 11.861977 12.843987 12.667138 11.470236 10.367497 43 H 11.001613 12.151911 12.251218 11.212004 9.959651 44 H 7.011069 8.165894 8.486418 7.727022 6.498551 45 H 5.331026 6.429756 6.739303 6.040876 4.858978 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093350 7.110573 5.799029 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009755 7.080834 33 H 3.016663 3.475630 3.844171 3.842938 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077543 10.450596 11.100088 10.459761 38 H 9.979025 10.546941 11.932385 12.768460 12.311795 39 H 8.082397 8.108499 9.392281 10.531073 10.517875 40 H 5.845023 6.075999 7.420134 8.429801 8.270164 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948036 4.905846 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495379 5.183618 5.218129 37 H 9.080036 8.276673 9.182668 5.566868 6.814253 38 H 10.967366 8.990333 10.795870 6.949315 8.936979 39 H 9.379709 7.272023 9.393626 4.964572 8.061609 40 H 7.076893 6.391870 7.492066 2.708587 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770682 4.605266 6.933631 6.069756 43 H 2.137511 7.887332 3.957581 6.553600 4.570695 44 H 2.790853 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625831 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767557 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738282 10.001001 7.256690 5.387787 42 H 11.086179 12.184633 13.839235 11.506455 9.451107 43 H 9.709747 11.110115 13.067594 11.484898 9.192071 44 H 5.972021 7.013510 8.967401 8.253074 6.073556 45 H 4.766376 5.423574 7.242291 6.626340 4.570951 46 H 5.816781 6.864187 8.428455 6.312126 3.970631 47 H 5.434125 7.013612 8.902068 7.516037 5.117400 48 H 6.732829 8.113100 9.909843 8.021478 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501834 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018900 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755078307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211194545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000185 -0.000003290 -0.000002173 2 9 -0.000000419 -0.000001552 -0.000000910 3 9 0.000002380 0.000003130 0.000001481 4 8 0.000000691 0.000000847 0.000000363 5 7 -0.000002147 0.000000801 0.000000920 6 7 -0.000002355 0.000001462 0.000001629 7 7 -0.000002980 0.000002342 0.000002330 8 7 0.000000433 -0.000000989 -0.000000757 9 7 -0.000000021 0.000001675 0.000001166 10 6 -0.000002858 0.000002456 0.000002315 11 6 -0.000002436 0.000001361 0.000001573 12 6 -0.000001576 -0.000000489 0.000000110 13 6 0.000000250 -0.000000045 -0.000000144 14 6 0.000000797 -0.000001391 -0.000001022 15 6 0.000002536 -0.000001041 -0.000001300 16 6 0.000000324 -0.000001679 -0.000001333 17 6 -0.000000491 -0.000002838 -0.000001821 18 6 -0.000000020 -0.000001655 -0.000001012 19 6 -0.000000213 0.000001196 0.000000627 20 6 -0.000000033 -0.000000943 -0.000000537 21 6 -0.000000869 -0.000001378 -0.000000772 22 6 -0.000000705 -0.000000807 -0.000000334 23 6 -0.000000064 0.000000437 0.000000357 24 6 0.000000718 0.000000931 0.000000530 25 6 0.000000740 0.000000226 0.000000029 26 6 0.000000589 0.000000370 0.000000097 27 6 0.000001381 0.000001567 0.000000644 28 6 0.000001665 0.000001936 0.000000991 29 6 0.000001365 0.000001246 0.000000461 30 6 0.000000620 0.000000052 -0.000000162 31 6 0.000000188 -0.000000376 -0.000000203 32 1 -0.000003209 0.000003198 0.000002915 33 1 -0.000002357 0.000000878 0.000001201 34 1 0.000000585 0.000000474 0.000000260 35 1 0.000000405 -0.000002010 -0.000001458 36 1 -0.000000799 -0.000003575 -0.000002150 37 1 -0.000001523 -0.000002280 -0.000001171 38 1 -0.000001498 -0.000001104 -0.000000398 39 1 0.000001328 0.000001844 0.000000894 40 1 0.000001340 0.000000642 0.000000072 41 1 0.000001605 0.000002156 0.000001009 42 1 0.000001604 0.000001602 0.000000666 43 1 0.000000284 -0.000000558 -0.000000461 44 1 -0.000001939 -0.000001020 -0.000000269 45 1 -0.000001827 -0.000000707 0.000000007 46 1 0.000002908 -0.000000340 -0.000000965 47 1 0.000002945 -0.000001937 -0.000002030 48 1 0.000002847 -0.000000825 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000042 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 5.41D-11 DEPred=-8.83D-12 R=-6.13D+00 Trust test=-6.13D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.88553266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.487738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700013 2 9 0 -2.025400 10.793229 2.825093 3 9 0 2.451677 9.492866 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102097 6 7 0 2.097035 10.862112 5.947819 7 7 0 2.723918 12.460372 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275750 11.919160 10 6 0 3.051917 11.675319 5.531695 11 6 0 1.478415 12.094221 4.228387 12 6 0 -0.145752 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095173 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215791 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088961 6.423722 10.051641 22 6 0 0.858303 5.861497 10.892577 23 6 0 2.036640 5.325511 10.352122 24 6 0 2.254642 5.360299 8.967728 25 6 0 1.298007 5.921759 8.135584 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196461 9.331183 2.025188 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018650 11.706877 6.015551 33 1 0 0.832297 12.479284 3.452400 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102446 8.975455 37 1 0 -0.985493 6.858459 10.482490 38 1 0 0.698666 5.841888 11.965735 39 1 0 3.168177 4.945491 8.554066 40 1 0 1.458370 5.944503 7.063044 41 1 0 1.968580 8.716737 2.471415 42 1 0 0.527764 10.969070 -0.887534 43 1 0 -1.546208 11.552199 0.428219 44 1 0 -0.971807 11.058742 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491634 6.482792 3.646401 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409636 3.872006 5.494758 2.820821 0.000000 6 N 5.900380 5.172101 6.070820 3.049360 1.349025 7 N 7.599710 5.296341 5.338191 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345937 12.621066 13.042049 8.930289 10.058120 10 C 7.183433 5.820904 5.936111 3.981188 2.079912 11 C 6.562085 3.992309 5.022230 3.733604 1.345459 12 C 4.052520 3.007925 5.791904 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185549 11.506147 12.151089 7.896966 9.060642 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664029 10.771535 6.005358 6.943303 22 C 6.076017 9.885446 11.550575 6.884255 7.844881 23 C 6.760731 10.151467 11.126322 6.686702 7.898273 24 C 6.290504 9.250269 9.836087 5.538533 7.058405 25 C 4.973170 7.935842 8.919438 4.408861 6.047640 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895238 6.558645 4.701456 3.121802 33 H 6.741797 3.376792 4.812255 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242251 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783300 37 H 4.427795 8.671768 11.301100 6.508256 7.186858 38 H 6.778391 10.746519 12.590822 7.903379 8.684928 39 H 7.116038 9.694866 9.675331 5.733504 7.398545 40 H 4.910515 7.321682 7.927392 3.573682 5.574374 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116279 2.312026 6.117377 3.363946 2.073312 45 H 3.467045 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136548 47 H 3.519800 4.382468 6.628259 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054773 11.118587 7.617959 0.000000 10 C 1.321463 1.358149 5.684382 9.804888 0.000000 11 C 2.203912 1.321067 5.609531 11.213237 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338221 2.938146 9.937353 4.232989 14 C 4.594968 5.837582 2.467947 10.021573 5.686649 15 C 5.701329 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388078 1.303779 8.880655 5.952211 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123496 10.249065 6.472281 1.163106 8.961513 20 C 5.543226 7.773825 2.454793 5.390104 6.759356 21 C 6.428005 8.687568 3.724283 4.831489 7.607516 22 C 7.140815 9.393385 4.867666 3.508739 8.206798 23 C 7.074990 9.270480 5.075587 2.592414 8.036627 24 C 6.278108 8.416245 4.238683 3.510313 7.233357 25 C 5.461854 7.628936 2.857963 4.833287 6.554380 26 C 3.973120 4.237705 4.397291 11.261236 4.555877 27 C 4.306019 4.256418 5.162085 11.415142 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426381 29 C 6.075600 5.274463 7.189313 13.820895 6.123893 30 C 5.844858 5.255014 6.664906 13.702741 6.084058 31 C 4.863500 4.757729 5.332414 12.488343 5.351299 32 H 2.100195 2.150191 6.305854 9.492927 1.081520 33 H 3.231397 2.149503 6.096890 12.160644 3.145877 34 H 3.215207 4.952792 1.886204 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833172 8.878404 3.348575 7.721184 8.143057 37 H 6.789290 9.014113 4.065518 5.637404 8.000825 38 H 7.960741 10.200291 5.828467 3.488161 8.997977 39 H 6.553341 8.563019 4.881171 3.491554 7.378268 40 H 5.082764 7.125033 2.510180 5.649857 6.142204 41 H 4.087116 4.311842 4.908376 10.601508 4.392282 42 H 7.013993 5.981906 8.265831 14.819537 6.933732 43 H 6.649468 5.951438 7.426411 14.619586 6.870471 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755719 46 H 5.583562 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474204 10.542278 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255332 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296234 5.227620 4.916968 5.465816 21 C 8.277772 6.320280 6.464041 6.130404 6.765718 22 C 9.145644 7.396413 7.525145 7.324774 7.873889 23 C 9.144790 7.595420 7.558362 7.516197 7.905334 24 C 8.271009 6.769358 6.535612 6.570655 6.833218 25 C 7.307395 5.578878 5.286466 5.210648 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499370 5.047044 4.346427 5.135895 5.141437 30 C 4.216907 4.365984 3.844299 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332345 2.655350 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684887 5.841256 4.953400 5.698801 37 H 8.520437 6.464963 6.754698 6.299427 7.054220 38 H 9.978288 8.251527 8.485347 8.259160 8.860081 39 H 8.524737 7.239034 6.883380 7.046536 7.167070 40 H 6.771610 5.112245 4.579756 4.582271 4.737700 41 H 3.838569 3.799111 2.721611 3.875427 3.839137 42 H 5.323754 6.092043 5.430716 6.189911 6.113294 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230335 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693799 0.000000 20 C 3.590370 2.535812 1.466908 4.227000 0.000000 21 C 4.717154 3.032716 2.500881 3.717197 1.402932 22 C 5.972012 4.410615 3.771937 2.451385 2.424002 23 C 6.314824 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217686 5.717796 10.209226 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517752 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994672 8.745351 7.059654 33 H 5.679145 7.568700 7.151862 11.172793 7.997378 34 H 2.424749 4.144299 3.120726 7.025994 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747359 2.727750 4.584868 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834809 10.572074 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365425 5.085517 4.956763 9.801682 6.065374 45 H 2.553871 3.867058 3.481349 8.045469 4.411937 46 H 2.756371 4.800564 4.171947 8.521951 5.053756 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954983 7.855412 6.654595 27 C 8.633052 9.528046 9.278423 8.067622 6.997959 28 C 10.019373 10.912645 10.638097 9.406816 8.363932 29 C 10.783225 11.777597 11.630051 10.452844 9.326690 30 C 10.267798 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035384 10.113936 9.080417 7.826878 32 H 7.814999 8.242672 7.965930 7.218457 6.735282 33 H 9.003807 9.957511 10.011648 9.117120 8.071570 34 H 5.037902 5.927018 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384375 7.524872 6.151458 36 H 2.939963 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961087 8.579661 7.317759 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011041 8.165871 8.486418 7.727043 6.498574 45 H 5.330994 6.429732 6.739303 6.040900 4.859006 46 H 6.418156 7.396986 7.259350 6.092499 4.865217 47 H 6.812562 7.961441 8.093348 7.110559 5.799014 48 H 7.820031 8.912542 8.891823 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219942 7.009740 7.080824 33 H 3.016673 3.475643 3.844181 3.842944 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196483 37 H 8.273413 9.077513 10.450566 11.100057 10.459730 38 H 9.979002 10.546917 11.932361 12.768435 12.311770 39 H 8.082421 8.108527 9.392308 10.531099 10.517899 40 H 5.845055 6.076034 7.420167 8.429832 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686642 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948041 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495361 5.183615 5.218130 37 H 9.080004 8.276602 9.182604 5.566840 6.814242 38 H 10.967342 8.990277 10.795822 6.949294 8.936972 39 H 9.379732 7.272118 9.393688 4.964595 8.061615 40 H 7.076921 6.391965 7.492135 2.708627 5.603836 41 H 3.371056 5.069972 4.050955 3.173845 4.530289 42 H 3.392062 7.770664 4.605270 6.933632 6.069757 43 H 2.137511 7.887322 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143969 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767552 5.618463 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755939 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738253 10.000978 7.256719 5.387824 42 H 11.086178 12.184602 13.839210 11.506481 9.451137 43 H 9.709743 11.110084 13.067570 11.484921 9.192097 44 H 5.972008 7.013459 8.967366 8.253112 6.073601 45 H 4.766362 5.423517 7.242253 6.626382 4.571004 46 H 5.816785 6.864192 8.428457 6.312106 3.970607 47 H 5.434138 7.013635 8.902085 7.516014 5.117369 48 H 6.732836 8.113102 9.909843 8.021465 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459290 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757729323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213845408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000028 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000003252 -0.000002075 2 9 -0.000000511 -0.000001513 -0.000000905 3 9 0.000002386 0.000003110 0.000001501 4 8 0.000000701 0.000000881 0.000000455 5 7 -0.000002113 0.000000742 0.000001190 6 7 -0.000002467 0.000001479 0.000001533 7 7 -0.000002945 0.000002417 0.000002295 8 7 0.000000440 -0.000001026 -0.000000791 9 7 -0.000000040 0.000001658 0.000001156 10 6 -0.000002897 0.000002393 0.000002380 11 6 -0.000002554 0.000001226 0.000001354 12 6 -0.000001398 -0.000000179 0.000000161 13 6 0.000000074 -0.000000178 -0.000000072 14 6 0.000000905 -0.000001191 -0.000001154 15 6 0.000002441 -0.000001142 -0.000001410 16 6 0.000000435 -0.000001817 -0.000001173 17 6 -0.000000375 -0.000002900 -0.000001791 18 6 -0.000000073 -0.000001588 -0.000001097 19 6 -0.000000046 0.000001143 0.000000777 20 6 -0.000000107 -0.000000876 -0.000000703 21 6 -0.000000863 -0.000001455 -0.000000632 22 6 -0.000000994 -0.000000702 -0.000000248 23 6 0.000000026 0.000000382 0.000000303 24 6 0.000000746 0.000000952 0.000000420 25 6 0.000000760 0.000000301 -0.000000051 26 6 0.000000645 0.000000329 0.000000060 27 6 0.000001278 0.000001522 0.000000768 28 6 0.000001696 0.000002005 0.000000781 29 6 0.000001295 0.000001224 0.000000532 30 6 0.000000569 0.000000044 -0.000000061 31 6 0.000000344 -0.000000369 -0.000000444 32 1 -0.000003176 0.000003183 0.000002952 33 1 -0.000002333 0.000000920 0.000001193 34 1 0.000000580 0.000000530 0.000000099 35 1 0.000000444 -0.000002036 -0.000001449 36 1 -0.000000875 -0.000003534 -0.000002180 37 1 -0.000001518 -0.000002350 -0.000001166 38 1 -0.000001502 -0.000001150 -0.000000385 39 1 0.000001379 0.000001877 0.000000892 40 1 0.000001373 0.000000659 0.000000127 41 1 0.000001639 0.000002128 0.000001041 42 1 0.000001623 0.000001595 0.000000661 43 1 0.000000308 -0.000000569 -0.000000438 44 1 -0.000001910 -0.000001079 -0.000000143 45 1 -0.000001822 -0.000000732 -0.000000065 46 1 0.000002955 -0.000000335 -0.000000940 47 1 0.000002971 -0.000001905 -0.000002009 48 1 0.000002844 -0.000000821 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000042 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -3.23D-11 DEPred=-1.49D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.79239641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 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0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.453615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723937 12.460355 4.473065 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861455 10.892575 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254666 5.360348 8.967736 25 6 0 1.298029 5.921805 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015552 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985535 6.858377 10.482487 38 1 0 0.698625 5.841811 11.965730 39 1 0 3.168218 4.945576 8.554077 40 1 0 1.458409 5.944583 7.063055 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183442 5.820906 5.936126 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884270 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058372 25 C 4.973173 7.935830 8.919421 4.408844 6.047605 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701455 3.121802 33 H 6.741812 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671799 11.301128 6.508286 7.186920 38 H 6.778389 10.746542 12.590846 7.903403 8.684975 39 H 7.116041 9.694846 9.675303 5.733478 7.398488 40 H 4.910520 7.321659 7.927358 3.573642 5.574306 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479584 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123491 10.249055 6.472282 1.163106 8.961504 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428042 8.687606 3.724288 4.831489 7.607554 22 C 7.140846 9.393417 4.867669 3.508739 8.206830 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278068 8.416198 4.238681 3.510313 7.233309 25 C 5.461812 7.628890 2.857959 4.833288 6.554332 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863506 4.757731 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878418 3.348575 7.721188 8.143068 37 H 6.789356 9.014184 4.065526 5.637403 8.000895 38 H 7.960792 10.200346 5.828472 3.488161 8.998032 39 H 6.553273 8.562940 4.881167 3.491555 7.378187 40 H 5.082685 7.124949 2.510173 5.649857 6.142117 41 H 4.087129 4.311839 4.908374 10.601510 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951444 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961511 9.584252 6.563031 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227622 4.916970 5.465817 21 C 8.277808 6.320309 6.464060 6.130411 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270970 6.769336 6.535600 6.570653 6.833228 25 C 7.307356 5.578853 5.286450 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520503 6.465015 6.754729 6.299438 7.054214 38 H 9.978338 8.251564 8.485370 8.259167 8.860077 39 H 8.524671 7.238995 6.883357 7.046531 7.167083 40 H 6.771537 5.112196 4.579723 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745339 7.059651 33 H 5.679146 7.568714 7.151868 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521959 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855400 6.654580 27 C 8.633068 9.528061 9.278425 8.067608 6.997943 28 C 10.019390 10.912661 10.638100 9.406802 8.363916 29 C 10.783242 11.777612 11.630054 10.452831 9.326675 30 C 10.267815 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815037 8.242704 7.965921 7.218403 6.735230 33 H 9.003842 9.957540 10.011645 9.117085 8.071535 34 H 5.037919 5.927032 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667138 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165894 8.486419 7.727023 6.498552 45 H 5.331026 6.429756 6.739304 6.040876 4.858979 46 H 6.418155 7.396987 7.259357 6.092513 4.865231 47 H 6.812548 7.961430 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219957 7.009754 7.080834 33 H 3.016663 3.475631 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450596 11.100088 10.459761 38 H 9.979025 10.546940 11.932385 12.768460 12.311795 39 H 8.082397 8.108500 9.392282 10.531073 10.517875 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495378 5.183618 5.218129 37 H 9.080036 8.276673 9.182667 5.566867 6.814253 38 H 10.967366 8.990335 10.795870 6.949315 8.936979 39 H 9.379710 7.272028 9.393628 4.964572 8.061609 40 H 7.076893 6.391873 7.492068 2.708587 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770681 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256691 5.387787 42 H 11.086179 12.184632 13.839235 11.506455 9.451108 43 H 9.709747 11.110115 13.067594 11.484898 9.192071 44 H 5.972020 7.013509 8.967401 8.253075 6.073557 45 H 4.766376 5.423573 7.242291 6.626341 4.570952 46 H 5.816782 6.864187 8.428455 6.312125 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117398 48 H 6.732829 8.113100 9.909843 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018900 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755067456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211183686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1390 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000134 -0.000003305 -0.000002168 2 9 -0.000000416 -0.000001553 -0.000000907 3 9 0.000002370 0.000003134 0.000001486 4 8 0.000000714 0.000000843 0.000000348 5 7 -0.000002286 0.000000806 0.000000834 6 7 -0.000002255 0.000001426 0.000001741 7 7 -0.000003037 0.000002257 0.000002381 8 7 0.000000471 -0.000000989 -0.000000786 9 7 -0.000000096 0.000001723 0.000001098 10 6 -0.000002839 0.000002548 0.000002215 11 6 -0.000002265 0.000001455 0.000001590 12 6 -0.000001625 -0.000000573 0.000000090 13 6 0.000000256 -0.000000039 -0.000000137 14 6 0.000000790 -0.000001406 -0.000000997 15 6 0.000002543 -0.000001033 -0.000001288 16 6 0.000000260 -0.000001645 -0.000001389 17 6 -0.000000510 -0.000002832 -0.000001830 18 6 -0.000000049 -0.000001671 -0.000000926 19 6 0.000000179 0.000000959 0.000000972 20 6 -0.000000030 -0.000000947 -0.000000515 21 6 -0.000000889 -0.000001356 -0.000000867 22 6 -0.000000917 -0.000000704 -0.000000260 23 6 -0.000000217 0.000000527 0.000000239 24 6 0.000000747 0.000000939 0.000000279 25 6 0.000000660 0.000000261 0.000000036 26 6 0.000000586 0.000000372 0.000000109 27 6 0.000001410 0.000001568 0.000000614 28 6 0.000001659 0.000001938 0.000000995 29 6 0.000001372 0.000001240 0.000000465 30 6 0.000000639 0.000000051 -0.000000187 31 6 0.000000152 -0.000000355 -0.000000189 32 1 -0.000003243 0.000003188 0.000002907 33 1 -0.000002377 0.000000868 0.000001202 34 1 0.000000580 0.000000468 0.000000283 35 1 0.000000402 -0.000002006 -0.000001457 36 1 -0.000000786 -0.000003573 -0.000002164 37 1 -0.000001500 -0.000002286 -0.000001164 38 1 -0.000001468 -0.000001119 -0.000000342 39 1 0.000001383 0.000001811 0.000000910 40 1 0.000001352 0.000000634 0.000000069 41 1 0.000001606 0.000002154 0.000001013 42 1 0.000001600 0.000001602 0.000000673 43 1 0.000000284 -0.000000559 -0.000000460 44 1 -0.000001945 -0.000001000 -0.000000284 45 1 -0.000001826 -0.000000714 0.000000035 46 1 0.000002907 -0.000000343 -0.000000967 47 1 0.000002942 -0.000001939 -0.000002030 48 1 0.000002847 -0.000000823 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001480 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 0.000000055 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= -2.73D-12 DEPred=-1.45D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.64789697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 -0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.027282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.979342 6.700014 2 9 0 -2.025401 10.793227 2.825092 3 9 0 2.451680 9.492870 0.044072 4 8 0 1.048680 8.394974 4.494280 5 7 0 1.086015 11.149280 5.102096 6 7 0 2.097034 10.862113 5.947817 7 7 0 2.723913 12.460376 4.473074 8 7 0 -0.528069 7.361678 6.474253 9 7 0 3.815122 4.275746 11.919159 10 6 0 3.051914 11.675323 5.531693 11 6 0 1.478410 12.094223 4.228388 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317733 4.367624 15 6 0 -1.372933 7.095171 3.442897 16 6 0 -1.517966 7.870655 5.795367 17 6 0 -2.201394 7.295555 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747213 11.215790 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088957 6.423729 10.051641 22 6 0 0.858307 5.861504 10.892578 23 6 0 2.036639 5.325509 10.352122 24 6 0 2.254638 5.360289 8.967727 25 6 0 1.298002 5.921750 8.135583 26 6 0 0.055865 9.646918 2.763072 27 6 0 1.196463 9.331184 2.025190 28 6 0 1.340242 9.811716 0.731410 29 6 0 0.380235 10.610027 0.125281 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449550 2.143189 32 1 0 4.018647 11.706881 6.015549 33 1 0 0.832291 12.479287 3.452401 34 1 0 0.863562 7.954275 5.347329 35 1 0 -2.244385 8.950287 4.120624 36 1 0 -2.739345 7.102449 8.975456 37 1 0 -0.985486 6.858473 10.482491 38 1 0 0.698673 5.841901 11.965737 39 1 0 3.168169 4.945474 8.554064 40 1 0 1.458362 5.944489 7.063043 41 1 0 1.968582 8.716739 2.471417 42 1 0 0.527766 10.969072 -0.887533 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971809 11.058740 4.865904 45 1 0 -0.284885 10.075108 6.172403 46 1 0 -0.491632 6.482790 3.646402 47 1 0 -2.267361 6.486075 3.597054 48 1 0 -1.343677 7.408169 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886195 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409633 3.872006 5.494756 2.820822 0.000000 6 N 5.900378 5.172101 6.070816 3.049360 1.349025 7 N 7.599707 5.296340 5.338189 4.397085 2.190286 8 N 2.553981 5.228183 7.400548 2.733885 4.339816 9 N 9.345938 12.621067 13.042049 8.930290 10.058123 10 C 7.183431 5.820903 5.936107 3.981189 2.079912 11 C 6.562082 3.992308 5.022229 3.733606 1.345459 12 C 4.052517 3.007926 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744955 3.805656 5.650543 2.942635 5.023462 16 C 1.736254 4.197791 7.174055 2.924963 4.243904 17 C 1.715453 6.296605 9.523715 4.946845 5.864740 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060646 20 C 3.980606 7.581417 9.433485 4.692534 5.971659 21 C 4.701472 8.664026 10.771532 6.005355 6.943298 22 C 6.076017 9.885444 11.550573 6.884252 7.844877 23 C 6.760731 10.151467 11.126322 6.686702 7.898276 24 C 6.290504 9.250271 9.836090 5.538535 7.058413 25 C 4.973169 7.935844 8.919440 4.408864 6.047648 26 C 5.252979 2.376875 3.627205 2.355871 2.964681 27 C 6.423210 3.627371 2.350859 2.644757 3.575615 28 C 7.601593 4.083432 1.345136 4.031297 4.577838 29 C 7.845133 3.620721 2.354894 4.943828 5.055454 30 C 6.921909 2.347262 3.613300 4.794862 4.640914 31 C 5.589397 1.356428 4.072390 3.682822 3.634040 32 H 7.972914 6.895237 6.558640 4.701457 3.121802 33 H 6.741793 3.376791 4.812256 4.220657 2.134195 34 H 4.089752 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008384 6.783297 37 H 4.427796 8.671763 11.301095 6.508251 7.186848 38 H 6.778391 10.746515 12.590818 7.903376 8.684921 39 H 7.116037 9.694870 9.675336 5.733509 7.398557 40 H 4.910514 7.321686 7.927397 3.573689 5.574388 41 H 6.562864 4.515395 2.593793 2.245380 3.690075 42 H 8.884019 4.509231 2.597788 5.988426 6.018287 43 H 7.362228 2.559426 4.513481 5.764925 5.379226 44 H 4.116275 2.312027 6.117376 3.363946 2.073312 45 H 3.467042 3.840519 6.736782 2.723480 2.044203 46 H 4.223236 4.648318 5.540798 2.597672 5.136549 47 H 3.519803 4.382468 6.628261 3.930017 5.937656 48 H 4.645540 3.479585 4.927687 3.331680 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369994 0.000000 9 N 9.054778 11.118593 7.617959 0.000000 10 C 1.321463 1.358149 5.684385 9.804894 0.000000 11 C 2.203912 1.321067 5.609532 11.213242 2.085665 12 C 2.427738 3.594304 3.341579 9.958147 3.464170 13 C 3.271240 4.338222 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021573 5.686649 15 C 5.701329 6.828678 3.158155 10.330155 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986563 2.304867 7.760595 7.291191 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123500 10.249071 6.472281 1.163106 8.961519 20 C 5.543228 7.773827 2.454793 5.390105 6.759359 21 C 6.428000 8.687564 3.724283 4.831489 7.607512 22 C 7.140812 9.393383 4.867665 3.508739 8.206796 23 C 7.074994 9.270485 5.075587 2.592414 8.036632 24 C 6.278118 8.416256 4.238683 3.510313 7.233369 25 C 5.461865 7.628947 2.857963 4.833288 6.554392 26 C 3.973119 4.237704 4.397291 11.261237 4.555876 27 C 4.306017 4.256417 5.162085 11.415142 4.607956 28 C 5.374660 4.788527 6.517170 12.725476 5.426377 29 C 6.075597 5.274460 7.189314 13.820896 6.123890 30 C 5.844855 5.255011 6.664907 13.702741 6.084056 31 C 4.863498 4.757727 5.332414 12.488344 5.351297 32 H 2.100195 2.150191 6.305857 9.492935 1.081520 33 H 3.231397 2.149503 6.096891 12.160648 3.145877 34 H 3.215208 4.952795 1.886205 8.089020 4.320772 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833171 8.878401 3.348575 7.721184 8.143055 37 H 6.789281 9.014103 4.065516 5.637405 8.000815 38 H 7.960735 10.200285 5.828466 3.488161 8.997971 39 H 6.553356 8.563037 4.881172 3.491554 7.378286 40 H 5.082781 7.125051 2.510181 5.649858 6.142223 41 H 4.087113 4.311841 4.908376 10.601508 4.392280 42 H 7.013990 5.981902 8.265831 14.819537 6.933728 43 H 6.649465 5.951435 7.426411 14.619587 6.870468 44 H 3.259907 3.972060 4.056101 10.893674 4.124779 45 H 2.518602 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837737 2.961505 9.584242 6.563036 47 H 6.612393 7.834060 3.474203 10.542276 7.678920 48 H 6.031907 6.810615 4.159307 11.274599 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808415 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952538 2.505981 1.501771 2.481235 17 C 7.157761 4.731224 4.782356 3.914766 4.693080 18 C 6.607500 4.329344 4.228256 3.662574 4.347081 19 C 10.255336 8.881938 8.854905 8.891193 9.230864 20 C 7.302619 5.296234 5.227619 4.916968 5.465815 21 C 8.277767 6.320275 6.464038 6.130403 6.765718 22 C 9.145641 7.396409 7.525143 7.324773 7.873889 23 C 9.144793 7.595420 7.558362 7.516196 7.905332 24 C 8.271018 6.769362 6.535615 6.570655 6.833216 25 C 7.307404 5.578883 5.286468 5.210648 5.525588 26 C 3.187489 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632024 3.689369 28 C 4.178251 4.690024 3.804088 4.784903 4.700329 29 C 4.499368 5.047044 4.346427 5.135895 5.141438 30 C 4.216905 4.365984 3.844300 4.425989 4.669976 31 C 3.567979 3.092198 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590127 7.546890 33 H 1.080694 2.850101 3.517566 4.804601 5.818231 34 H 4.332348 2.655351 1.921439 2.481889 3.060528 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077247 5.684884 5.841255 4.953400 5.698802 37 H 8.520427 6.464955 6.754692 6.299425 7.054221 38 H 9.978281 8.251521 8.485344 8.259159 8.860081 39 H 8.524751 7.239042 6.883385 7.046537 7.167066 40 H 6.771625 5.112254 4.579762 4.582272 4.737696 41 H 3.838569 3.799110 2.721611 3.875428 3.839138 42 H 5.323752 6.092042 5.430716 6.189911 6.113296 43 H 4.887063 5.048847 4.694347 5.099590 5.383623 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184983 46 H 5.975613 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032717 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531578 4.942592 3.759861 2.451936 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217685 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976491 8.526248 12.819067 9.499192 30 C 5.863992 8.199379 7.934063 12.647956 9.046595 31 C 4.512832 6.827457 6.574168 11.411024 7.713872 32 H 6.739377 7.894303 6.994674 8.745358 7.059657 33 H 5.679145 7.568697 7.151861 11.172797 7.997379 34 H 2.424749 4.144298 3.120725 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824643 2.747360 2.727750 4.584869 2.162749 38 H 6.863148 5.078827 4.648896 2.671866 3.409189 39 H 6.174703 5.882282 4.631280 2.673335 3.409523 40 H 3.765056 4.026039 2.680507 4.594613 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645022 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365424 5.085513 4.956761 9.801683 6.065374 45 H 2.553871 3.867055 3.481347 8.045471 4.411937 46 H 2.756371 4.800565 4.171947 8.521949 5.053754 47 H 2.703929 4.534202 4.422472 9.434042 5.598217 48 H 3.435145 5.727670 5.398547 10.192747 6.505007 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970770 9.003452 8.954983 7.855415 6.654597 27 C 8.633049 9.528043 9.278423 8.067625 6.997961 28 C 10.019370 10.912643 10.638097 9.406818 8.363934 29 C 10.783222 11.777594 11.630051 10.452846 9.326692 30 C 10.267795 11.365235 11.381501 10.296989 9.078127 31 C 8.911549 10.035382 10.113936 9.080419 7.826880 32 H 7.814996 8.242670 7.965936 7.218471 6.735295 33 H 9.003802 9.957508 10.011650 9.117128 8.071578 34 H 5.037899 5.927015 5.773602 4.665955 3.477680 35 H 6.797524 8.063910 8.384375 7.524872 6.151459 36 H 2.939965 4.261268 5.278517 5.289144 4.289477 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182369 8.961085 8.579661 7.317761 6.351726 42 H 11.861957 12.843968 12.667136 11.470252 10.367514 43 H 11.001592 12.151893 12.251216 11.212018 9.959666 44 H 7.011036 8.165868 8.486418 7.727047 6.498578 45 H 5.330989 6.429728 6.739304 6.040905 4.859011 46 H 6.418156 7.396986 7.259348 6.092496 4.865214 47 H 6.812564 7.961442 8.093347 7.110555 5.799011 48 H 7.820031 8.912542 8.891822 7.767225 6.490853 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434301 6.219938 7.009736 7.080820 33 H 3.016674 3.475644 3.844182 3.842944 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271949 8.292408 9.588923 10.018008 9.196482 37 H 8.273408 9.077508 10.450561 11.100052 10.459725 38 H 9.978998 10.546913 11.932357 12.768431 12.311767 39 H 8.082426 8.108531 9.392313 10.531103 10.517903 40 H 5.845060 6.076040 7.420173 8.429837 8.270197 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969321 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330425 3.686643 4.789017 5.494773 5.261233 47 H 4.010466 4.750103 5.682130 6.005827 5.437568 48 H 2.665611 3.207455 3.968777 4.287162 3.890910 31 32 33 34 35 31 C 0.000000 32 H 6.388411 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948043 4.905860 0.000000 35 H 2.820244 7.100361 4.729302 3.486572 0.000000 36 H 7.826252 8.696683 8.495357 5.183614 5.218130 37 H 9.079999 8.276593 9.182593 5.566835 6.814240 38 H 10.967338 8.990271 10.795815 6.949290 8.936971 39 H 9.379737 7.272139 9.393701 4.964599 8.061616 40 H 7.076925 6.391985 7.492148 2.708635 5.603837 41 H 3.371056 5.069969 4.050957 3.173845 4.530289 42 H 3.392062 7.770659 4.605270 6.933632 6.069757 43 H 2.137511 7.887319 3.957579 6.553601 4.570694 44 H 2.790850 5.162018 2.696427 3.638415 2.573027 45 H 4.093714 4.605180 3.798232 2.549041 3.051993 46 H 4.262060 7.297027 6.143971 2.625827 3.063587 47 H 4.436294 8.521727 6.748878 3.875791 2.519323 48 H 3.083328 7.767552 5.618464 3.725682 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325231 0.000000 38 H 4.727655 2.463702 0.000000 39 H 6.303081 4.962988 4.305985 0.000000 40 H 4.755937 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738248 10.000974 7.256724 5.387831 42 H 11.086177 12.184597 13.839206 11.506485 9.451142 43 H 9.709742 11.110079 13.067566 11.484925 9.192101 44 H 5.972004 7.013450 8.967360 8.253119 6.073608 45 H 4.766359 5.423508 7.242247 6.626389 4.571013 46 H 5.816786 6.864193 8.428457 6.312102 3.970602 47 H 5.434141 7.013639 8.902087 7.516009 5.117363 48 H 6.732837 8.113102 9.909843 8.021462 5.636970 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501831 0.000000 45 H 4.540989 7.162560 6.063694 1.773792 0.000000 46 H 3.524737 6.459292 6.096534 4.759945 4.396381 47 H 4.917940 6.929756 6.018902 4.919116 4.841879 48 H 3.562178 5.192655 4.591950 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757622193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213738234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000032 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000401 -0.000003235 -0.000002068 2 9 -0.000000511 -0.000001511 -0.000000905 3 9 0.000002393 0.000003106 0.000001496 4 8 0.000000692 0.000000883 0.000000476 5 7 -0.000002034 0.000000739 0.000001251 6 7 -0.000002533 0.000001516 0.000001454 7 7 -0.000002894 0.000002487 0.000002256 8 7 0.000000417 -0.000001031 -0.000000765 9 7 -0.000000030 0.000001650 0.000001166 10 6 -0.000002916 0.000002309 0.000002459 11 6 -0.000002676 0.000001143 0.000001345 12 6 -0.000001352 -0.000000117 0.000000171 13 6 0.000000064 -0.000000169 -0.000000076 14 6 0.000000915 -0.000001174 -0.000001181 15 6 0.000002439 -0.000001154 -0.000001424 16 6 0.000000502 -0.000001857 -0.000001111 17 6 -0.000000352 -0.000002912 -0.000001781 18 6 -0.000000042 -0.000001567 -0.000001189 19 6 -0.000000192 0.000001233 0.000000650 20 6 -0.000000099 -0.000000877 -0.000000709 21 6 -0.000000836 -0.000001476 -0.000000624 22 6 -0.000000908 -0.000000748 -0.000000269 23 6 0.000000057 0.000000366 0.000000310 24 6 0.000000740 0.000000946 0.000000532 25 6 0.000000767 0.000000301 -0.000000029 26 6 0.000000645 0.000000325 0.000000046 27 6 0.000001248 0.000001522 0.000000799 28 6 0.000001705 0.000002005 0.000000768 29 6 0.000001283 0.000001229 0.000000534 30 6 0.000000555 0.000000043 -0.000000041 31 6 0.000000377 -0.000000388 -0.000000456 32 1 -0.000003149 0.000003189 0.000002960 33 1 -0.000002329 0.000000934 0.000001183 34 1 0.000000579 0.000000536 0.000000076 35 1 0.000000445 -0.000002039 -0.000001450 36 1 -0.000000894 -0.000003530 -0.000002172 37 1 -0.000001527 -0.000002355 -0.000001160 38 1 -0.000001504 -0.000001154 -0.000000407 39 1 0.000001360 0.000001893 0.000000899 40 1 0.000001377 0.000000661 0.000000140 41 1 0.000001638 0.000002128 0.000001039 42 1 0.000001625 0.000001596 0.000000655 43 1 0.000000310 -0.000000569 -0.000000439 44 1 -0.000001904 -0.000001091 -0.000000126 45 1 -0.000001816 -0.000000729 -0.000000094 46 1 0.000002953 -0.000000330 -0.000000938 47 1 0.000002970 -0.000001905 -0.000002007 48 1 0.000002843 -0.000000822 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003530 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000055 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -4.55D-13 DEPred=-2.03D-11 R= 2.24D-02 Trust test= 2.24D-02 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.15116083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03112 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.294843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451662 9.492843 0.044059 4 8 0 1.048678 8.394977 4.494279 5 7 0 1.086027 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947822 7 7 0 2.723939 12.460354 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051929 11.675309 5.531694 11 6 0 1.478434 12.094209 4.228376 12 6 0 -0.145746 10.401607 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317744 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088986 6.423674 10.051639 22 6 0 0.858280 5.861452 10.892575 23 6 0 2.036641 5.325516 10.352125 24 6 0 2.254667 5.360351 8.967736 25 6 0 1.298030 5.921809 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331174 2.025184 28 6 0 1.340229 9.811700 0.731402 29 6 0 0.380224 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015553 33 1 0 0.832321 12.479270 3.452383 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739352 7.102439 8.975452 37 1 0 -0.985539 6.858371 10.482486 38 1 0 0.698622 5.841805 11.965730 39 1 0 3.168221 4.945582 8.554078 40 1 0 1.458412 5.944589 7.063056 41 1 0 1.968571 8.716725 2.471409 42 1 0 0.527754 10.969055 -0.887542 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971799 11.058752 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491642 6.482800 3.646400 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494766 2.820818 0.000000 6 N 5.900388 5.172103 6.070838 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397072 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339813 9 N 9.345939 12.621069 13.042053 8.930293 10.058117 10 C 7.183442 5.820906 5.936127 3.981184 2.079912 11 C 6.562098 3.992310 5.022229 3.733592 1.345459 12 C 4.052531 3.007925 5.791909 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744947 3.805657 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664048 10.771552 6.005378 6.943340 22 C 6.076017 9.885462 11.550592 6.884272 7.844912 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919420 4.408843 6.047602 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575623 28 C 7.601593 4.083432 1.345136 4.031297 4.577848 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558667 4.701454 3.121802 33 H 6.741813 3.376793 4.812243 4.220641 2.134196 34 H 4.089755 4.771523 5.745772 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452020 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671801 11.301131 6.508289 7.186925 38 H 6.778389 10.746543 12.590848 7.903405 8.684978 39 H 7.116042 9.694845 9.675301 5.733476 7.398484 40 H 4.910521 7.321657 7.927356 3.573640 5.574301 41 H 6.562862 4.515394 2.593793 2.245379 3.690082 42 H 8.884020 4.509231 2.597788 5.988425 6.018297 43 H 7.362233 2.559426 4.513481 5.764925 5.379232 44 H 4.116292 2.312028 6.117383 3.363946 2.073313 45 H 3.467058 3.840518 6.736786 2.723478 2.044203 46 H 4.223231 4.648317 5.540781 2.597672 5.136546 47 H 3.519788 4.382472 6.628250 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970719 7.986576 2.304866 7.760597 7.291200 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123491 10.249055 6.472283 1.163106 8.961504 20 C 5.543227 7.773824 2.454793 5.390106 6.759355 21 C 6.428044 8.687608 3.724288 4.831489 7.607557 22 C 7.140849 9.393419 4.867670 3.508739 8.206832 23 C 7.074987 9.270472 5.075589 2.592414 8.036620 24 C 6.278065 8.416195 4.238680 3.510314 7.233306 25 C 5.461809 7.628886 2.857959 4.833288 6.554328 26 C 3.973128 4.237703 4.397291 11.261239 4.555882 27 C 4.306033 4.256418 5.162084 11.415145 4.607968 28 C 5.374679 4.788534 6.517169 12.725479 5.426395 29 C 6.075613 5.274470 7.189313 13.820898 6.123907 30 C 5.844867 5.255020 6.664907 13.702744 6.084068 31 C 4.863506 4.757731 5.332416 12.488346 5.351305 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878418 3.348575 7.721188 8.143068 37 H 6.789361 9.014188 4.065527 5.637403 8.000899 38 H 7.960796 10.200350 5.828472 3.488161 8.998036 39 H 6.553268 8.562935 4.881166 3.491555 7.378181 40 H 5.082680 7.124943 2.510172 5.649857 6.142111 41 H 4.087130 4.311839 4.908374 10.601511 4.392291 42 H 7.014007 5.981914 8.265830 14.819540 6.933746 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056103 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136074 3.755716 46 H 5.583564 6.837725 2.961511 9.584253 6.563031 47 H 6.612393 7.834055 3.474203 10.542280 7.678917 48 H 6.031914 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914122 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916970 5.465817 21 C 8.277811 6.320311 6.464061 6.130411 6.765715 22 C 9.145677 7.396439 7.525162 7.324780 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905339 24 C 8.270968 6.769334 6.535599 6.570652 6.833228 25 C 7.307353 5.578852 5.286449 5.210644 5.525601 26 C 3.187484 2.502484 1.520228 2.534754 3.002503 27 C 3.545128 3.557049 2.528891 3.632020 3.689361 28 C 4.178250 4.690028 3.804088 4.784899 4.700320 29 C 4.499371 5.047048 4.346427 5.135892 5.141430 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804597 5.818221 34 H 4.332335 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684899 5.841261 4.953399 5.698794 37 H 8.520508 6.465019 6.754731 6.299439 7.054214 38 H 9.978341 8.251567 8.485372 8.259168 8.860077 39 H 8.524666 7.238993 6.883355 7.046530 7.167084 40 H 6.771531 5.112192 4.579721 4.582263 4.737718 41 H 3.838562 3.799114 2.721611 3.875423 3.839130 42 H 5.323756 6.092047 5.430716 6.189908 6.113287 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739374 7.894310 6.994673 8.745338 7.059650 33 H 5.679146 7.568715 7.151868 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365429 5.085528 4.956770 9.801682 6.065379 45 H 2.553874 3.867071 3.481356 8.045469 4.411942 46 H 2.756372 4.800561 4.171949 8.521959 5.053759 47 H 2.703925 4.534188 4.422465 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855399 6.654579 27 C 8.633070 9.528062 9.278425 8.067607 6.997941 28 C 10.019391 10.912662 10.638100 9.406802 8.363915 29 C 10.783243 11.777614 11.630054 10.452830 9.326674 30 C 10.267816 11.365254 11.381504 10.296975 9.078110 31 C 8.911571 10.035401 10.113939 9.080404 7.826864 32 H 7.815040 8.242706 7.965920 7.218399 6.735226 33 H 9.003845 9.957542 10.011645 9.117082 8.071532 34 H 5.037920 5.927034 5.773605 4.665940 3.477660 35 H 6.797532 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182390 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843988 12.667139 11.470235 10.367496 43 H 11.001614 12.151912 12.251219 11.212004 9.959650 44 H 7.011071 8.165896 8.486419 7.727021 6.498550 45 H 5.331028 6.429758 6.739304 6.040875 4.858977 46 H 6.418154 7.396987 7.259357 6.092513 4.865232 47 H 6.812547 7.961429 8.093349 7.110572 5.799029 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009756 7.080835 33 H 3.016662 3.475629 3.844170 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273446 9.077545 10.450598 11.100090 10.459763 38 H 9.979027 10.546942 11.932387 12.768462 12.311796 39 H 8.082396 8.108498 9.392280 10.531072 10.517874 40 H 5.845022 6.075997 7.420133 8.429800 8.270163 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684616 6.107066 5.411057 46 H 3.330418 3.686630 4.789003 5.494760 5.261224 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905846 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495379 5.183619 5.218129 37 H 9.080038 8.276678 9.182672 5.566869 6.814254 38 H 10.967368 8.990338 10.795874 6.949316 8.936980 39 H 9.379709 7.272021 9.393623 4.964571 8.061608 40 H 7.076892 6.391867 7.492063 2.708585 5.603827 41 H 3.371056 5.069985 4.050940 3.173843 4.530286 42 H 3.392062 7.770683 4.605265 6.933631 6.069755 43 H 2.137511 7.887332 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262054 7.297024 6.143954 2.625830 3.063587 47 H 4.436293 8.521725 6.748871 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738284 10.001003 7.256689 5.387785 42 H 11.086179 12.184635 13.839237 11.506454 9.451106 43 H 9.709747 11.110117 13.067596 11.484897 9.192069 44 H 5.972020 7.013512 8.967404 8.253073 6.073554 45 H 4.766376 5.423577 7.242294 6.626339 4.570948 46 H 5.816782 6.864187 8.428455 6.312126 3.970632 47 H 5.434125 7.013610 8.902066 7.516037 5.117400 48 H 6.732829 8.113100 9.909843 8.021478 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524723 6.459279 6.096526 4.759946 4.396381 47 H 4.917932 6.929749 6.018900 4.919119 4.841877 48 H 3.562174 5.192645 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754861482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210977720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000035 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000169 -0.000003296 -0.000002196 2 9 -0.000000380 -0.000001561 -0.000000925 3 9 0.000002384 0.000003130 0.000001470 4 8 0.000000695 0.000000843 0.000000337 5 7 -0.000002152 0.000000815 0.000000855 6 7 -0.000002331 0.000001487 0.000001627 7 7 -0.000002971 0.000002366 0.000002268 8 7 0.000000385 -0.000000977 -0.000000718 9 7 -0.000000069 0.000001709 0.000001122 10 6 -0.000002873 0.000002417 0.000002363 11 6 -0.000002409 0.000001362 0.000001664 12 6 -0.000001621 -0.000000574 0.000000091 13 6 0.000000295 0.000000017 -0.000000156 14 6 0.000000760 -0.000001436 -0.000000994 15 6 0.000002564 -0.000001024 -0.000001275 16 6 0.000000344 -0.000001660 -0.000001371 17 6 -0.000000483 -0.000002844 -0.000001806 18 6 0.000000001 -0.000001656 -0.000001033 19 6 0.000000035 0.000001039 0.000000843 20 6 -0.000000041 -0.000000952 -0.000000509 21 6 -0.000000868 -0.000001363 -0.000000846 22 6 -0.000000809 -0.000000757 -0.000000289 23 6 -0.000000192 0.000000513 0.000000289 24 6 0.000000732 0.000000942 0.000000357 25 6 0.000000691 0.000000235 0.000000057 26 6 0.000000577 0.000000377 0.000000111 27 6 0.000001405 0.000001570 0.000000623 28 6 0.000001656 0.000001920 0.000001033 29 6 0.000001369 0.000001253 0.000000441 30 6 0.000000633 0.000000052 -0.000000181 31 6 0.000000128 -0.000000362 -0.000000139 32 1 -0.000003213 0.000003213 0.000002896 33 1 -0.000002353 0.000000871 0.000001199 34 1 0.000000585 0.000000461 0.000000300 35 1 0.000000393 -0.000002002 -0.000001459 36 1 -0.000000788 -0.000003584 -0.000002150 37 1 -0.000001524 -0.000002286 -0.000001165 38 1 -0.000001487 -0.000001125 -0.000000375 39 1 0.000001362 0.000001838 0.000000911 40 1 0.000001351 0.000000653 0.000000067 41 1 0.000001603 0.000002158 0.000001004 42 1 0.000001599 0.000001602 0.000000669 43 1 0.000000284 -0.000000558 -0.000000465 44 1 -0.000001942 -0.000001008 -0.000000296 45 1 -0.000001831 -0.000000709 0.000000026 46 1 0.000002894 -0.000000340 -0.000000971 47 1 0.000002934 -0.000001945 -0.000002032 48 1 0.000002846 -0.000000826 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003584 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000041 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= -6.37D-12 DEPred=-2.29D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.93828991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429964D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.036357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793232 2.825094 3 9 0 2.451673 9.492860 0.044067 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086019 11.149279 5.102096 6 7 0 2.097036 10.862113 5.947819 7 7 0 2.723922 12.460369 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815123 4.275750 11.919162 10 6 0 3.051920 11.675318 5.531694 11 6 0 1.478419 12.094218 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387626 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295552 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215792 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088967 6.423711 10.051640 22 6 0 0.858298 5.861487 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254648 5.360310 8.967730 25 6 0 1.298012 5.921770 8.135586 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331181 2.025187 28 6 0 1.340237 9.811711 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018652 11.706875 6.015550 33 1 0 0.832302 12.479281 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950291 4.120626 36 1 0 -2.739347 7.102444 8.975454 37 1 0 -0.985504 6.858439 10.482489 38 1 0 0.698655 5.841869 11.965734 39 1 0 3.168187 4.945511 8.554069 40 1 0 1.458379 5.944523 7.063047 41 1 0 1.968578 8.716734 2.471413 42 1 0 0.527761 10.969066 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058744 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491635 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343683 7.408173 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872006 5.494760 2.820821 0.000000 6 N 5.900383 5.172101 6.070824 3.049361 1.349025 7 N 7.599713 5.296340 5.338193 4.397081 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042051 8.930291 10.058121 10 C 7.183436 5.820904 5.936115 3.981188 2.079912 11 C 6.562088 3.992308 5.022230 3.733602 1.345459 12 C 4.052523 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650539 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946846 5.864745 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060643 20 C 3.980606 7.581418 9.433486 4.692535 5.971659 21 C 4.701472 8.664032 10.771539 6.005362 6.943312 22 C 6.076017 9.885449 11.550580 6.884259 7.844889 23 C 6.760732 10.151468 11.126323 6.686703 7.898274 24 C 6.290505 9.250266 9.836084 5.538530 7.058398 25 C 4.973170 7.935839 8.919434 4.408857 6.047633 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845133 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972918 6.895238 6.558650 4.701456 3.121802 33 H 6.741801 3.376791 4.812253 4.220652 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783304 37 H 4.427795 8.671775 11.301107 6.508264 7.186873 38 H 6.778390 10.746524 12.590828 7.903385 8.684940 39 H 7.116039 9.694861 9.675325 5.733498 7.398532 40 H 4.910516 7.321676 7.927384 3.573673 5.574358 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597789 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312026 6.117378 3.363946 2.073313 45 H 3.467048 3.840518 6.736783 2.723479 2.044203 46 H 4.223234 4.648318 5.540792 2.597672 5.136548 47 H 3.519797 4.382469 6.628257 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369991 0.000000 9 N 9.054774 11.118586 7.617960 0.000000 10 C 1.321463 1.358149 5.684382 9.804888 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158156 10.330158 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970714 7.986568 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481157 19 C 8.123497 10.249065 6.472282 1.163106 8.961514 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428015 8.687579 3.724284 4.831489 7.607527 22 C 7.140824 9.393395 4.867667 3.508739 8.206807 23 C 7.074991 9.270480 5.075588 2.592414 8.036627 24 C 6.278100 8.416235 4.238682 3.510313 7.233348 25 C 5.461845 7.628926 2.857962 4.833288 6.554370 26 C 3.973122 4.237704 4.397291 11.261238 4.555878 27 C 4.306023 4.256418 5.162085 11.415144 4.607961 28 C 5.374667 4.788531 6.517170 12.725477 5.426384 29 C 6.075603 5.274464 7.189313 13.820897 6.123896 30 C 5.844859 5.255014 6.664906 13.702742 6.084060 31 C 4.863501 4.757728 5.332414 12.488345 5.351300 32 H 2.100195 2.150191 6.305854 9.492927 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952790 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833176 8.878408 3.348575 7.721185 8.143061 37 H 6.789307 9.014131 4.065519 5.637404 8.000843 38 H 7.960755 10.200306 5.828468 3.488161 8.997992 39 H 6.553326 8.563002 4.881170 3.491554 7.378250 40 H 5.082746 7.125014 2.510179 5.649857 6.142185 41 H 4.087120 4.311842 4.908375 10.601510 4.392285 42 H 7.013996 5.981907 8.265831 14.819539 6.933735 43 H 6.649469 5.951438 7.426411 14.619588 6.870472 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583563 6.837733 2.961507 9.584246 6.563034 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157766 4.731229 4.782358 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255332 8.881938 8.854906 8.891193 9.230867 20 C 7.302619 5.296235 5.227620 4.916969 5.465816 21 C 8.277781 6.320287 6.464046 6.130406 6.765717 22 C 9.145653 7.396419 7.525149 7.324775 7.873888 23 C 9.144790 7.595420 7.558363 7.516197 7.905335 24 C 8.271001 6.769353 6.535610 6.570654 6.833220 25 C 7.307387 5.578872 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567979 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332344 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077254 5.684890 5.841257 4.953399 5.698799 37 H 8.520453 6.464976 6.754705 6.299429 7.054218 38 H 9.978301 8.251536 8.485353 8.259161 8.860080 39 H 8.524722 7.239025 6.883375 7.046535 7.167073 40 H 6.771593 5.112233 4.579749 4.582269 4.737704 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113293 43 H 4.887065 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526248 12.819068 9.499193 30 C 5.863992 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994674 8.745351 7.059655 33 H 5.679145 7.568704 7.151863 11.172794 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365425 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867061 3.481350 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422470 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970777 9.003458 8.954984 7.855410 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997955 28 C 10.019377 10.912649 10.638099 9.406813 8.363928 29 C 10.783229 11.777601 11.630052 10.452841 9.326687 30 C 10.267802 11.365241 11.381502 10.296985 9.078121 31 C 8.911556 10.035388 10.113937 9.080414 7.826875 32 H 7.815010 8.242682 7.965930 7.218446 6.735272 33 H 9.003816 9.957519 10.011648 9.117112 8.071562 34 H 5.037906 5.927021 5.773603 4.665950 3.477674 35 H 6.797526 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961091 8.579663 7.317756 6.351719 42 H 11.861964 12.843975 12.667137 11.470247 10.367508 43 H 11.001599 12.151899 12.251217 11.212014 9.959660 44 H 7.011048 8.165877 8.486418 7.727038 6.498569 45 H 5.331002 6.429738 6.739303 6.040894 4.859000 46 H 6.418156 7.396986 7.259351 6.092502 4.865220 47 H 6.812558 7.961438 8.093348 7.110561 5.799018 48 H 7.820031 8.912542 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434307 6.219946 7.009743 7.080826 33 H 3.016671 3.475640 3.844179 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273420 9.077520 10.450574 11.100065 10.459737 38 H 9.979008 10.546923 11.932367 12.768441 12.311776 39 H 8.082416 8.108521 9.392303 10.531093 10.517894 40 H 5.845048 6.076026 7.420160 8.429825 8.270186 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411056 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437567 48 H 2.665611 3.207453 3.968773 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948041 4.905855 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495365 5.183616 5.218130 37 H 9.080012 8.276621 9.182619 5.566847 6.814244 38 H 10.967348 8.990293 10.795834 6.949299 8.936974 39 H 9.379727 7.272099 9.393675 4.964590 8.061614 40 H 7.076914 6.391945 7.492119 2.708618 5.603834 41 H 3.371056 5.069976 4.050952 3.173844 4.530288 42 H 3.392062 7.770668 4.605269 6.933632 6.069756 43 H 2.137511 7.887323 3.957579 6.553600 4.570694 44 H 2.790851 5.162018 2.696430 3.638415 2.573028 45 H 4.093714 4.605179 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143966 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727652 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738260 10.000984 7.256713 5.387816 42 H 11.086178 12.184609 13.839217 11.506475 9.451130 43 H 9.709744 11.110091 13.067576 11.484916 9.192091 44 H 5.972010 7.013471 8.967374 8.253103 6.073590 45 H 4.766365 5.423531 7.242262 6.626372 4.570991 46 H 5.816784 6.864191 8.428456 6.312111 3.970612 47 H 5.434135 7.013629 8.902081 7.516019 5.117376 48 H 6.732834 8.113101 9.909843 8.021468 5.636976 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524732 6.459288 6.096532 4.759945 4.396381 47 H 4.917937 6.929753 6.018901 4.919117 4.841878 48 H 3.562175 5.192651 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756683644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212799766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000303 -0.000003275 -0.000002057 2 9 -0.000000525 -0.000001509 -0.000000900 3 9 0.000002378 0.000003117 0.000001501 4 8 0.000000688 0.000000869 0.000000430 5 7 -0.000002163 0.000000672 0.000001190 6 7 -0.000002441 0.000001483 0.000001529 7 7 -0.000002893 0.000002371 0.000002374 8 7 0.000000477 -0.000001018 -0.000000857 9 7 -0.000000076 0.000001685 0.000001123 10 6 -0.000002901 0.000002452 0.000002316 11 6 -0.000002505 0.000001273 0.000001391 12 6 -0.000001420 -0.000000235 0.000000170 13 6 0.000000128 -0.000000156 -0.000000067 14 6 0.000000887 -0.000001234 -0.000001137 15 6 0.000002463 -0.000001112 -0.000001384 16 6 0.000000444 -0.000001798 -0.000001181 17 6 -0.000000512 -0.000002873 -0.000001771 18 6 -0.000000083 -0.000001566 -0.000001137 19 6 -0.000000120 0.000001180 0.000000710 20 6 -0.000000069 -0.000000909 -0.000000616 21 6 -0.000000883 -0.000001443 -0.000000616 22 6 -0.000000871 -0.000000765 -0.000000294 23 6 0.000000037 0.000000377 0.000000332 24 6 0.000000758 0.000000939 0.000000543 25 6 0.000000792 0.000000280 -0.000000070 26 6 0.000000621 0.000000345 0.000000081 27 6 0.000001296 0.000001530 0.000000744 28 6 0.000001700 0.000001998 0.000000795 29 6 0.000001283 0.000001234 0.000000539 30 6 0.000000591 0.000000036 -0.000000080 31 6 0.000000361 -0.000000373 -0.000000443 32 1 -0.000003204 0.000003180 0.000002939 33 1 -0.000002375 0.000000924 0.000001150 34 1 0.000000569 0.000000538 0.000000117 35 1 0.000000437 -0.000002035 -0.000001449 36 1 -0.000000855 -0.000003542 -0.000002178 37 1 -0.000001516 -0.000002337 -0.000001173 38 1 -0.000001505 -0.000001140 -0.000000391 39 1 0.000001362 0.000001876 0.000000890 40 1 0.000001362 0.000000661 0.000000106 41 1 0.000001639 0.000002128 0.000001043 42 1 0.000001620 0.000001594 0.000000665 43 1 0.000000308 -0.000000570 -0.000000440 44 1 -0.000001913 -0.000001059 -0.000000169 45 1 -0.000001821 -0.000000718 -0.000000054 46 1 0.000002946 -0.000000335 -0.000000945 47 1 0.000002963 -0.000001914 -0.000002014 48 1 0.000002844 -0.000000824 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000035 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.91D-11 DEPred=-1.04D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.32888057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.266168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862111 5.947822 7 7 0 2.723938 12.460355 4.473065 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815126 4.275758 11.919164 10 6 0 3.051928 11.675309 5.531694 11 6 0 1.478433 12.094209 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747223 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088984 6.423678 10.051639 22 6 0 0.858282 5.861456 10.892575 23 6 0 2.036641 5.325516 10.352125 24 6 0 2.254666 5.360348 8.967736 25 6 0 1.298028 5.921805 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706864 6.015553 33 1 0 0.832320 12.479271 3.452385 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102437 8.975452 37 1 0 -0.985535 6.858378 10.482487 38 1 0 0.698626 5.841812 11.965730 39 1 0 3.168218 4.945576 8.554077 40 1 0 1.458409 5.944582 7.063055 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865906 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267372 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494766 2.820818 0.000000 6 N 5.900388 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058116 10 C 7.183442 5.820906 5.936126 3.981184 2.079912 11 C 6.562098 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007925 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664046 10.771551 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898271 24 C 6.290507 9.250259 9.836073 5.538519 7.058372 25 C 4.973173 7.935831 8.919421 4.408844 6.047604 26 C 5.252983 2.376876 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558665 4.701454 3.121802 33 H 6.741812 3.376794 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783313 37 H 4.427794 8.671799 11.301128 6.508286 7.186919 38 H 6.778389 10.746541 12.590846 7.903402 8.684974 39 H 7.116041 9.694846 9.675303 5.733478 7.398488 40 H 4.910520 7.321659 7.927358 3.573642 5.574306 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362234 2.559426 4.513481 5.764925 5.379232 44 H 4.116293 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519788 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369986 0.000000 9 N 9.054767 11.118575 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804877 0.000000 11 C 2.203912 1.321067 5.609527 11.213229 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970719 7.986576 2.304866 7.760597 7.291200 18 C 5.179647 7.298705 1.376074 6.856901 6.481157 19 C 8.123490 10.249054 6.472283 1.163106 8.961503 20 C 5.543226 7.773824 2.454793 5.390106 6.759354 21 C 6.428040 8.687605 3.724288 4.831489 7.607553 22 C 7.140845 9.393415 4.867669 3.508739 8.206828 23 C 7.074986 9.270472 5.075589 2.592414 8.036619 24 C 6.278067 8.416197 4.238681 3.510313 7.233308 25 C 5.461811 7.628889 2.857959 4.833288 6.554331 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415144 4.607967 28 C 5.374677 4.788534 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123906 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863506 4.757731 5.332415 12.488346 5.351305 32 H 2.100195 2.150191 6.305848 9.492913 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878418 3.348575 7.721188 8.143068 37 H 6.789355 9.014182 4.065526 5.637403 8.000893 38 H 7.960791 10.200344 5.828472 3.488161 8.998030 39 H 6.553272 8.562940 4.881167 3.491555 7.378186 40 H 5.082685 7.124949 2.510173 5.649857 6.142117 41 H 4.087129 4.311839 4.908374 10.601510 4.392290 42 H 7.014006 5.981914 8.265830 14.819540 6.933745 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961511 9.584253 6.563031 47 H 6.612393 7.834055 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255325 8.881937 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916970 5.465817 21 C 8.277807 6.320309 6.464059 6.130411 6.765715 22 C 9.145673 7.396437 7.525160 7.324779 7.873888 23 C 9.144785 7.595421 7.558365 7.516199 7.905338 24 C 8.270970 6.769336 6.535600 6.570653 6.833228 25 C 7.307355 5.578853 5.286450 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499372 5.047048 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684899 5.841261 4.953399 5.698794 37 H 8.520502 6.465014 6.754728 6.299438 7.054214 38 H 9.978337 8.251563 8.485370 8.259167 8.860077 39 H 8.524670 7.238995 6.883357 7.046531 7.167083 40 H 6.771536 5.112196 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739374 7.894310 6.994672 8.745337 7.059650 33 H 5.679146 7.568714 7.151867 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660330 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085529 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756371 4.800560 4.171948 8.521959 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654580 27 C 8.633068 9.528061 9.278425 8.067608 6.997943 28 C 10.019390 10.912661 10.638099 9.406802 8.363916 29 C 10.783242 11.777612 11.630053 10.452831 9.326675 30 C 10.267815 11.365252 11.381504 10.296975 9.078111 31 C 8.911569 10.035400 10.113939 9.080405 7.826865 32 H 7.815036 8.242702 7.965919 7.218402 6.735229 33 H 9.003841 9.957539 10.011644 9.117084 8.071534 34 H 5.037918 5.927032 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667138 11.470236 10.367497 43 H 11.001612 12.151911 12.251218 11.212005 9.959651 44 H 7.011069 8.165894 8.486418 7.727023 6.498552 45 H 5.331026 6.429756 6.739304 6.040877 4.858979 46 H 6.418155 7.396987 7.259357 6.092513 4.865231 47 H 6.812548 7.961430 8.093350 7.110572 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009755 7.080834 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450596 11.100088 10.459761 38 H 9.979025 10.546940 11.932385 12.768459 12.311794 39 H 8.082397 8.108500 9.392282 10.531073 10.517875 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495378 5.183618 5.218129 37 H 9.080035 8.276671 9.182667 5.566867 6.814253 38 H 10.967366 8.990332 10.795869 6.949314 8.936979 39 H 9.379710 7.272027 9.393627 4.964573 8.061609 40 H 7.076894 6.391873 7.492068 2.708588 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770681 4.605265 6.933631 6.069756 43 H 2.137511 7.887332 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256691 5.387787 42 H 11.086179 12.184632 13.839235 11.506455 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192071 44 H 5.972020 7.013508 8.967401 8.253075 6.073557 45 H 4.766376 5.423572 7.242291 6.626342 4.570952 46 H 5.816781 6.864187 8.428455 6.312125 3.970630 47 H 5.434126 7.013613 8.902068 7.516036 5.117398 48 H 6.732829 8.113100 9.909843 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018900 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755125276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211241505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000020 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2279 2079. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 78. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000180 -0.000003294 -0.000002171 2 9 -0.000000416 -0.000001553 -0.000000908 3 9 0.000002380 0.000003130 0.000001481 4 8 0.000000694 0.000000842 0.000000364 5 7 -0.000002158 0.000000782 0.000000921 6 7 -0.000002354 0.000001472 0.000001633 7 7 -0.000002975 0.000002338 0.000002337 8 7 0.000000438 -0.000000983 -0.000000765 9 7 -0.000000025 0.000001677 0.000001163 10 6 -0.000002855 0.000002459 0.000002303 11 6 -0.000002426 0.000001374 0.000001578 12 6 -0.000001578 -0.000000489 0.000000107 13 6 0.000000247 -0.000000049 -0.000000142 14 6 0.000000797 -0.000001385 -0.000001024 15 6 0.000002534 -0.000001043 -0.000001300 16 6 0.000000319 -0.000001681 -0.000001335 17 6 -0.000000495 -0.000002834 -0.000001821 18 6 -0.000000031 -0.000001657 -0.000001010 19 6 -0.000000202 0.000001191 0.000000636 20 6 -0.000000035 -0.000000943 -0.000000537 21 6 -0.000000868 -0.000001381 -0.000000762 22 6 -0.000000710 -0.000000805 -0.000000333 23 6 -0.000000070 0.000000440 0.000000355 24 6 0.000000721 0.000000930 0.000000529 25 6 0.000000746 0.000000225 0.000000026 26 6 0.000000580 0.000000373 0.000000099 27 6 0.000001383 0.000001565 0.000000646 28 6 0.000001670 0.000001937 0.000000984 29 6 0.000001359 0.000001248 0.000000462 30 6 0.000000620 0.000000051 -0.000000161 31 6 0.000000186 -0.000000374 -0.000000205 32 1 -0.000003212 0.000003198 0.000002914 33 1 -0.000002360 0.000000877 0.000001198 34 1 0.000000590 0.000000473 0.000000261 35 1 0.000000405 -0.000002009 -0.000001458 36 1 -0.000000797 -0.000003573 -0.000002152 37 1 -0.000001523 -0.000002281 -0.000001172 38 1 -0.000001497 -0.000001105 -0.000000400 39 1 0.000001329 0.000001845 0.000000894 40 1 0.000001340 0.000000644 0.000000069 41 1 0.000001607 0.000002154 0.000001011 42 1 0.000001604 0.000001602 0.000000666 43 1 0.000000286 -0.000000559 -0.000000460 44 1 -0.000001940 -0.000001019 -0.000000271 45 1 -0.000001829 -0.000000708 0.000000007 46 1 0.000002909 -0.000000340 -0.000000965 47 1 0.000002945 -0.000001937 -0.000002030 48 1 0.000002847 -0.000000825 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000041 Search for a local minimum. Step number 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= 7.73D-12 DEPred=-8.27D-12 R=-9.35D-01 Trust test=-9.35D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.64804519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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D66 1.32996 -0.00000 0.00000 -0.00001 -0.00001 1.32995 D67 0.27576 -0.00000 0.00000 -0.00001 -0.00001 0.27575 D68 -2.86661 0.00000 0.00000 -0.00000 -0.00000 -2.86661 D69 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D70 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D71 3.09987 -0.00000 0.00000 -0.00000 -0.00000 3.09986 D72 -0.02914 -0.00000 0.00000 -0.00000 -0.00000 -0.02914 D73 2.85501 -0.00000 0.00000 -0.00003 -0.00003 2.85497 D74 -0.28480 -0.00000 0.00000 -0.00003 -0.00003 -0.28484 D75 -0.29978 -0.00000 0.00000 -0.00004 -0.00004 -0.29982 D76 2.84359 -0.00000 0.00000 -0.00004 -0.00004 2.84356 D77 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D78 -0.03021 -0.00000 0.00000 -0.00000 -0.00000 -0.03021 D79 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D80 3.10961 -0.00000 0.00000 -0.00000 -0.00000 3.10961 D81 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D82 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D83 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D84 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0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.373250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700013 2 9 0 -2.025400 10.793229 2.825093 3 9 0 2.451677 9.492866 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102097 6 7 0 2.097034 10.862112 5.947819 7 7 0 2.723918 12.460372 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275749 11.919160 10 6 0 3.051917 11.675319 5.531695 11 6 0 1.478415 12.094220 4.228387 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095173 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747216 11.215791 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088961 6.423721 10.051641 22 6 0 0.858303 5.861496 10.892577 23 6 0 2.036640 5.325511 10.352122 24 6 0 2.254643 5.360299 8.967728 25 6 0 1.298007 5.921759 8.135584 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196461 9.331182 2.025188 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380232 10.610026 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018650 11.706877 6.015552 33 1 0 0.832298 12.479284 3.452399 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102446 8.975455 37 1 0 -0.985494 6.858458 10.482490 38 1 0 0.698665 5.841887 11.965735 39 1 0 3.168178 4.945492 8.554066 40 1 0 1.458370 5.944505 7.063045 41 1 0 1.968580 8.716737 2.471415 42 1 0 0.527764 10.969069 -0.887534 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971807 11.058742 4.865904 45 1 0 -0.284885 10.075109 6.172403 46 1 0 -0.491634 6.482792 3.646401 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494758 2.820821 0.000000 6 N 5.900380 5.172101 6.070820 3.049360 1.349025 7 N 7.599710 5.296341 5.338191 4.397082 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621066 13.042049 8.930289 10.058120 10 C 7.183433 5.820904 5.936112 3.981188 2.079912 11 C 6.562085 3.992309 5.022230 3.733603 1.345459 12 C 4.052520 3.007925 5.791904 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760774 4.033849 5.280169 19 C 8.185549 11.506147 12.151089 7.896966 9.060642 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664029 10.771535 6.005358 6.943303 22 C 6.076017 9.885446 11.550576 6.884255 7.844881 23 C 6.760731 10.151467 11.126322 6.686702 7.898273 24 C 6.290504 9.250269 9.836087 5.538532 7.058405 25 C 4.973170 7.935841 8.919437 4.408861 6.047640 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895239 6.558646 4.701456 3.121802 33 H 6.741797 3.376793 4.812254 4.220654 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783300 37 H 4.427795 8.671769 11.301100 6.508257 7.186859 38 H 6.778391 10.746519 12.590822 7.903380 8.684929 39 H 7.116038 9.694866 9.675330 5.733504 7.398544 40 H 4.910515 7.321682 7.927391 3.573681 5.574373 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116279 2.312026 6.117377 3.363946 2.073312 45 H 3.467045 3.840518 6.736783 2.723480 2.044203 46 H 4.223235 4.648318 5.540795 2.597672 5.136548 47 H 3.519800 4.382469 6.628259 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054773 11.118586 7.617959 0.000000 10 C 1.321463 1.358149 5.684382 9.804888 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338221 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021573 5.686649 15 C 5.701330 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880655 5.952211 17 C 5.970711 7.986565 2.304866 7.760595 7.291191 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123496 10.249065 6.472281 1.163106 8.961513 20 C 5.543226 7.773825 2.454793 5.390104 6.759356 21 C 6.428005 8.687569 3.724283 4.831489 7.607517 22 C 7.140816 9.393386 4.867666 3.508739 8.206798 23 C 7.074990 9.270480 5.075587 2.592414 8.036627 24 C 6.278108 8.416244 4.238683 3.510313 7.233356 25 C 5.461854 7.628935 2.857962 4.833287 6.554379 26 C 3.973121 4.237705 4.397291 11.261236 4.555877 27 C 4.306020 4.256418 5.162085 11.415142 4.607959 28 C 5.374664 4.788530 6.517170 12.725476 5.426381 29 C 6.075601 5.274463 7.189313 13.820895 6.123894 30 C 5.844858 5.255014 6.664906 13.702741 6.084059 31 C 4.863500 4.757729 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305854 9.492927 1.081520 33 H 3.231397 2.149503 6.096890 12.160644 3.145877 34 H 3.215207 4.952792 1.886204 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833172 8.878404 3.348575 7.721184 8.143057 37 H 6.789291 9.014115 4.065518 5.637404 8.000826 38 H 7.960742 10.200292 5.828467 3.488161 8.997978 39 H 6.553340 8.563018 4.881171 3.491554 7.378266 40 H 5.082763 7.125032 2.510180 5.649857 6.142203 41 H 4.087116 4.311841 4.908375 10.601508 4.392282 42 H 7.013994 5.981906 8.265831 14.819537 6.933732 43 H 6.649468 5.951438 7.426411 14.619587 6.870472 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755719 46 H 5.583563 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255331 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296234 5.227620 4.916968 5.465816 21 C 8.277773 6.320280 6.464042 6.130405 6.765718 22 C 9.145645 7.396414 7.525145 7.324774 7.873889 23 C 9.144789 7.595420 7.558362 7.516197 7.905334 24 C 8.271008 6.769357 6.535612 6.570655 6.833218 25 C 7.307394 5.578878 5.286465 5.210647 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499370 5.047044 4.346427 5.135895 5.141437 30 C 4.216907 4.365984 3.844299 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332345 2.655351 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684887 5.841256 4.953400 5.698801 37 H 8.520438 6.464964 6.754698 6.299427 7.054220 38 H 9.978289 8.251528 8.485348 8.259160 8.860081 39 H 8.524735 7.239033 6.883380 7.046536 7.167070 40 H 6.771609 5.112245 4.579756 4.582271 4.737700 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323754 6.092043 5.430716 6.189910 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693799 0.000000 20 C 3.590370 2.535813 1.466908 4.227000 0.000000 21 C 4.717154 3.032716 2.500881 3.717197 1.402932 22 C 5.972013 4.410615 3.771937 2.451385 2.424002 23 C 6.314824 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850567 6.217686 5.717796 10.209226 6.708564 27 C 4.869856 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199379 7.934063 12.647955 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994672 8.745351 7.059653 33 H 5.679145 7.568701 7.151862 11.172793 7.997378 34 H 2.424749 4.144299 3.120726 7.025994 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747359 2.727750 4.584868 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834809 10.572074 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365425 5.085517 4.956763 9.801682 6.065375 45 H 2.553871 3.867058 3.481349 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053756 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954983 7.855412 6.654594 27 C 8.633052 9.528046 9.278423 8.067622 6.997958 28 C 10.019373 10.912645 10.638097 9.406816 8.363931 29 C 10.783225 11.777597 11.630051 10.452844 9.326690 30 C 10.267798 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035384 10.113936 9.080416 7.826878 32 H 7.815000 8.242672 7.965930 7.218456 6.735281 33 H 9.003808 9.957512 10.011647 9.117119 8.071570 34 H 5.037902 5.927018 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182373 8.961087 8.579661 7.317758 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011042 8.165872 8.486418 7.727043 6.498574 45 H 5.330995 6.429732 6.739303 6.040900 4.859006 46 H 6.418156 7.396986 7.259350 6.092499 4.865217 47 H 6.812562 7.961440 8.093348 7.110559 5.799014 48 H 7.820031 8.912542 8.891823 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434305 6.219943 7.009741 7.080824 33 H 3.016673 3.475642 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273413 9.077513 10.450567 11.100058 10.459731 38 H 9.979002 10.546917 11.932361 12.768435 12.311771 39 H 8.082421 8.108526 9.392308 10.531098 10.517898 40 H 5.845054 6.076033 7.420167 8.429831 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948041 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495361 5.183614 5.218130 37 H 9.080005 8.276603 9.182605 5.566840 6.814242 38 H 10.967342 8.990277 10.795823 6.949294 8.936972 39 H 9.379732 7.272116 9.393687 4.964595 8.061615 40 H 7.076920 6.391964 7.492133 2.708627 5.603835 41 H 3.371056 5.069973 4.050954 3.173845 4.530289 42 H 3.392062 7.770665 4.605270 6.933632 6.069757 43 H 2.137511 7.887322 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738254 10.000978 7.256719 5.387824 42 H 11.086178 12.184602 13.839211 11.506480 9.451137 43 H 9.709743 11.110084 13.067570 11.484921 9.192096 44 H 5.972008 7.013460 8.967367 8.253111 6.073600 45 H 4.766362 5.423518 7.242254 6.626381 4.571003 46 H 5.816785 6.864192 8.428457 6.312106 3.970607 47 H 5.434138 7.013635 8.902085 7.516014 5.117370 48 H 6.732836 8.113102 9.909843 8.021465 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459290 6.096533 4.759945 4.396381 47 H 4.917939 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757728869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213844954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000342 -0.000003251 -0.000002079 2 9 -0.000000513 -0.000001512 -0.000000907 3 9 0.000002384 0.000003111 0.000001501 4 8 0.000000695 0.000000883 0.000000448 5 7 -0.000002104 0.000000747 0.000001187 6 7 -0.000002469 0.000001472 0.000001523 7 7 -0.000002944 0.000002420 0.000002292 8 7 0.000000432 -0.000001031 -0.000000782 9 7 -0.000000039 0.000001659 0.000001157 10 6 -0.000002900 0.000002392 0.000002389 11 6 -0.000002563 0.000001221 0.000001359 12 6 -0.000001399 -0.000000183 0.000000165 13 6 0.000000084 -0.000000173 -0.000000073 14 6 0.000000902 -0.000001199 -0.000001151 15 6 0.000002445 -0.000001139 -0.000001408 16 6 0.000000445 -0.000001815 -0.000001169 17 6 -0.000000376 -0.000002903 -0.000001790 18 6 -0.000000061 -0.000001584 -0.000001107 19 6 -0.000000050 0.000001144 0.000000774 20 6 -0.000000104 -0.000000879 -0.000000698 21 6 -0.000000865 -0.000001452 -0.000000644 22 6 -0.000000988 -0.000000705 -0.000000249 23 6 0.000000026 0.000000383 0.000000303 24 6 0.000000744 0.000000953 0.000000419 25 6 0.000000753 0.000000301 -0.000000047 26 6 0.000000650 0.000000329 0.000000060 27 6 0.000001278 0.000001525 0.000000766 28 6 0.000001695 0.000002002 0.000000788 29 6 0.000001297 0.000001224 0.000000531 30 6 0.000000570 0.000000044 -0.000000065 31 6 0.000000346 -0.000000373 -0.000000438 32 1 -0.000003175 0.000003184 0.000002951 33 1 -0.000002334 0.000000919 0.000001192 34 1 0.000000576 0.000000532 0.000000101 35 1 0.000000443 -0.000002036 -0.000001449 36 1 -0.000000875 -0.000003536 -0.000002177 37 1 -0.000001518 -0.000002349 -0.000001166 38 1 -0.000001502 -0.000001150 -0.000000384 39 1 0.000001379 0.000001877 0.000000892 40 1 0.000001372 0.000000659 0.000000129 41 1 0.000001637 0.000002129 0.000001040 42 1 0.000001622 0.000001596 0.000000661 43 1 0.000000307 -0.000000568 -0.000000439 44 1 -0.000001908 -0.000001079 -0.000000145 45 1 -0.000001821 -0.000000729 -0.000000064 46 1 0.000002953 -0.000000334 -0.000000941 47 1 0.000002970 -0.000001907 -0.000002010 48 1 0.000002844 -0.000000821 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000041 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= -3.46D-11 DEPred=-1.37D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.62032940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 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0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000025 0.000004 NO Predicted change in Energy=-1.359659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723937 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423678 10.051639 22 6 0 0.858282 5.861455 10.892575 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360347 8.967736 25 6 0 1.298028 5.921804 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985535 6.858378 10.482487 38 1 0 0.698626 5.841812 11.965730 39 1 0 3.168217 4.945575 8.554077 40 1 0 1.458409 5.944582 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621069 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771551 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376876 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701455 3.121802 33 H 6.741812 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427794 8.671799 11.301128 6.508286 7.186919 38 H 6.778389 10.746541 12.590846 7.903402 8.684974 39 H 7.116041 9.694846 9.675303 5.733479 7.398489 40 H 4.910520 7.321659 7.927359 3.573643 5.574307 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428041 8.687605 3.724288 4.831489 7.607554 22 C 7.140846 9.393416 4.867669 3.508739 8.206830 23 C 7.074987 9.270473 5.075589 2.592414 8.036621 24 C 6.278069 8.416199 4.238681 3.510313 7.233310 25 C 5.461813 7.628891 2.857959 4.833288 6.554333 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863506 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789355 9.014183 4.065526 5.637403 8.000894 38 H 7.960792 10.200345 5.828472 3.488161 8.998031 39 H 6.553274 8.562942 4.881167 3.491555 7.378188 40 H 5.082687 7.124951 2.510173 5.649857 6.142119 41 H 4.087129 4.311839 4.908374 10.601510 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227622 4.916969 5.465817 21 C 8.277808 6.320309 6.464059 6.130410 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873888 23 C 9.144786 7.595422 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833227 25 C 7.307356 5.578854 5.286451 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520502 6.465014 6.754728 6.299438 7.054214 38 H 9.978337 8.251563 8.485370 8.259167 8.860077 39 H 8.524672 7.238996 6.883357 7.046531 7.167083 40 H 6.771538 5.112197 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363916 29 C 10.783242 11.777612 11.630054 10.452831 9.326676 30 C 10.267815 11.365253 11.381504 10.296976 9.078111 31 C 8.911569 10.035400 10.113939 9.080405 7.826865 32 H 7.815037 8.242704 7.965921 7.218405 6.735231 33 H 9.003841 9.957540 10.011645 9.117085 8.071535 34 H 5.037918 5.927032 5.773605 4.665941 3.477662 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667138 11.470236 10.367497 43 H 11.001612 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165893 8.486419 7.727023 6.498552 45 H 5.331026 6.429756 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865231 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219957 7.009754 7.080834 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450596 11.100087 10.459761 38 H 9.979025 10.546940 11.932385 12.768459 12.311794 39 H 8.082398 8.108500 9.392282 10.531074 10.517876 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080035 8.276672 9.182667 5.566867 6.814253 38 H 10.967366 8.990334 10.795869 6.949314 8.936979 39 H 9.379710 7.272029 9.393629 4.964573 8.061609 40 H 7.076894 6.391875 7.492069 2.708588 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256691 5.387788 42 H 11.086179 12.184632 13.839235 11.506456 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972019 7.013508 8.967401 8.253076 6.073558 45 H 4.766375 5.423572 7.242291 6.626342 4.570953 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117398 48 H 6.732830 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755107737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211223962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000027 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000135 -0.000003309 -0.000002162 2 9 -0.000000415 -0.000001554 -0.000000905 3 9 0.000002372 0.000003133 0.000001486 4 8 0.000000716 0.000000838 0.000000351 5 7 -0.000002279 0.000000786 0.000000850 6 7 -0.000002267 0.000001441 0.000001731 7 7 -0.000003021 0.000002262 0.000002383 8 7 0.000000476 -0.000000983 -0.000000794 9 7 -0.000000101 0.000001725 0.000001094 10 6 -0.000002841 0.000002541 0.000002214 11 6 -0.000002275 0.000001455 0.000001591 12 6 -0.000001619 -0.000000563 0.000000089 13 6 0.000000253 -0.000000043 -0.000000136 14 6 0.000000791 -0.000001400 -0.000001004 15 6 0.000002541 -0.000001035 -0.000001289 16 6 0.000000263 -0.000001651 -0.000001386 17 6 -0.000000517 -0.000002828 -0.000001827 18 6 -0.000000061 -0.000001669 -0.000000934 19 6 0.000000182 0.000000958 0.000000974 20 6 -0.000000032 -0.000000948 -0.000000513 21 6 -0.000000889 -0.000001359 -0.000000851 22 6 -0.000000915 -0.000000706 -0.000000263 23 6 -0.000000217 0.000000526 0.000000240 24 6 0.000000751 0.000000937 0.000000288 25 6 0.000000671 0.000000259 0.000000028 26 6 0.000000576 0.000000375 0.000000111 27 6 0.000001410 0.000001566 0.000000619 28 6 0.000001662 0.000001940 0.000000987 29 6 0.000001365 0.000001243 0.000000468 30 6 0.000000638 0.000000049 -0.000000183 31 6 0.000000155 -0.000000355 -0.000000197 32 1 -0.000003242 0.000003189 0.000002907 33 1 -0.000002379 0.000000871 0.000001197 34 1 0.000000584 0.000000468 0.000000282 35 1 0.000000401 -0.000002006 -0.000001457 36 1 -0.000000784 -0.000003571 -0.000002167 37 1 -0.000001500 -0.000002286 -0.000001165 38 1 -0.000001469 -0.000001119 -0.000000345 39 1 0.000001382 0.000001812 0.000000909 40 1 0.000001351 0.000000636 0.000000067 41 1 0.000001609 0.000002152 0.000001015 42 1 0.000001601 0.000001601 0.000000673 43 1 0.000000285 -0.000000560 -0.000000459 44 1 -0.000001946 -0.000001000 -0.000000285 45 1 -0.000001828 -0.000000715 0.000000033 46 1 0.000002908 -0.000000343 -0.000000966 47 1 0.000002942 -0.000001938 -0.000002030 48 1 0.000002847 -0.000000823 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000053 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.46D-11 DEPred=-1.36D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.37585960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.915713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.979342 6.700014 2 9 0 -2.025401 10.793227 2.825092 3 9 0 2.451680 9.492870 0.044072 4 8 0 1.048680 8.394974 4.494280 5 7 0 1.086015 11.149279 5.102097 6 7 0 2.097034 10.862113 5.947818 7 7 0 2.723914 12.460376 4.473074 8 7 0 -0.528070 7.361678 6.474253 9 7 0 3.815122 4.275746 11.919159 10 6 0 3.051914 11.675323 5.531694 11 6 0 1.478411 12.094223 4.228388 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317733 4.367624 15 6 0 -1.372933 7.095171 3.442897 16 6 0 -1.517966 7.870655 5.795367 17 6 0 -2.201394 7.295555 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747213 11.215790 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088957 6.423728 10.051641 22 6 0 0.858307 5.861503 10.892578 23 6 0 2.036639 5.325509 10.352122 24 6 0 2.254638 5.360290 8.967727 25 6 0 1.298003 5.921751 8.135583 26 6 0 0.055865 9.646918 2.763072 27 6 0 1.196463 9.331184 2.025189 28 6 0 1.340242 9.811716 0.731410 29 6 0 0.380234 10.610027 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449550 2.143188 32 1 0 4.018647 11.706881 6.015550 33 1 0 0.832292 12.479286 3.452401 34 1 0 0.863562 7.954275 5.347329 35 1 0 -2.244385 8.950287 4.120624 36 1 0 -2.739345 7.102450 8.975456 37 1 0 -0.985486 6.858472 10.482491 38 1 0 0.698672 5.841900 11.965736 39 1 0 3.168170 4.945476 8.554064 40 1 0 1.458363 5.944490 7.063043 41 1 0 1.968582 8.716739 2.471417 42 1 0 0.527766 10.969071 -0.887533 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971809 11.058741 4.865904 45 1 0 -0.284885 10.075108 6.172403 46 1 0 -0.491632 6.482791 3.646402 47 1 0 -2.267361 6.486075 3.597054 48 1 0 -1.343677 7.408169 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886195 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409633 3.872006 5.494756 2.820822 0.000000 6 N 5.900378 5.172101 6.070817 3.049360 1.349025 7 N 7.599707 5.296340 5.338189 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339816 9 N 9.345938 12.621067 13.042049 8.930290 10.058123 10 C 7.183431 5.820903 5.936108 3.981189 2.079912 11 C 6.562082 3.992308 5.022229 3.733606 1.345459 12 C 4.052517 3.007926 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744955 3.805656 5.650543 2.942636 5.023462 16 C 1.736254 4.197791 7.174055 2.924963 4.243904 17 C 1.715453 6.296605 9.523715 4.946845 5.864740 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060645 20 C 3.980606 7.581417 9.433485 4.692534 5.971659 21 C 4.701472 8.664026 10.771532 6.005355 6.943298 22 C 6.076017 9.885444 11.550573 6.884252 7.844878 23 C 6.760731 10.151467 11.126322 6.686702 7.898275 24 C 6.290504 9.250271 9.836089 5.538535 7.058412 25 C 4.973169 7.935844 8.919440 4.408864 6.047647 26 C 5.252979 2.376875 3.627205 2.355871 2.964681 27 C 6.423210 3.627371 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577839 29 C 7.845133 3.620721 2.354894 4.943828 5.055454 30 C 6.921909 2.347262 3.613300 4.794862 4.640914 31 C 5.589397 1.356428 4.072390 3.682822 3.634040 32 H 7.972914 6.895238 6.558641 4.701457 3.121802 33 H 6.741794 3.376791 4.812256 4.220657 2.134195 34 H 4.089752 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008384 6.783297 37 H 4.427796 8.671764 11.301095 6.508252 7.186849 38 H 6.778391 10.746516 12.590818 7.903376 8.684922 39 H 7.116037 9.694870 9.675335 5.733509 7.398556 40 H 4.910514 7.321686 7.927397 3.573688 5.574386 41 H 6.562864 4.515395 2.593793 2.245380 3.690075 42 H 8.884019 4.509231 2.597788 5.988426 6.018287 43 H 7.362228 2.559426 4.513481 5.764925 5.379226 44 H 4.116276 2.312027 6.117376 3.363946 2.073312 45 H 3.467042 3.840518 6.736782 2.723480 2.044203 46 H 4.223236 4.648318 5.540798 2.597672 5.136549 47 H 3.519803 4.382468 6.628261 3.930017 5.937656 48 H 4.645540 3.479585 4.927687 3.331680 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369994 0.000000 9 N 9.054777 11.118592 7.617959 0.000000 10 C 1.321463 1.358149 5.684384 9.804893 0.000000 11 C 2.203912 1.321067 5.609532 11.213241 2.085665 12 C 2.427737 3.594304 3.341579 9.958147 3.464170 13 C 3.271241 4.338222 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021573 5.686649 15 C 5.701329 6.828678 3.158155 10.330155 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986563 2.304867 7.760595 7.291190 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123500 10.249070 6.472281 1.163106 8.961518 20 C 5.543227 7.773827 2.454793 5.390105 6.759358 21 C 6.428000 8.687564 3.724283 4.831489 7.607512 22 C 7.140812 9.393383 4.867665 3.508739 8.206795 23 C 7.074993 9.270484 5.075587 2.592414 8.036631 24 C 6.278117 8.416255 4.238683 3.510313 7.233368 25 C 5.461863 7.628946 2.857963 4.833288 6.554390 26 C 3.973119 4.237704 4.397291 11.261237 4.555876 27 C 4.306017 4.256417 5.162085 11.415142 4.607956 28 C 5.374661 4.788528 6.517170 12.725476 5.426378 29 C 6.075598 5.274461 7.189314 13.820895 6.123891 30 C 5.844856 5.255012 6.664907 13.702741 6.084056 31 C 4.863499 4.757727 5.332414 12.488344 5.351298 32 H 2.100195 2.150191 6.305857 9.492934 1.081520 33 H 3.231397 2.149503 6.096891 12.160648 3.145877 34 H 3.215208 4.952794 1.886204 8.089020 4.320772 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833170 8.878401 3.348575 7.721184 8.143055 37 H 6.789281 9.014104 4.065516 5.637405 8.000815 38 H 7.960735 10.200285 5.828466 3.488161 8.997971 39 H 6.553354 8.563035 4.881172 3.491554 7.378284 40 H 5.082779 7.125048 2.510181 5.649858 6.142220 41 H 4.087113 4.311841 4.908376 10.601508 4.392280 42 H 7.013990 5.981903 8.265831 14.819537 6.933728 43 H 6.649466 5.951435 7.426411 14.619587 6.870469 44 H 3.259907 3.972060 4.056101 10.893674 4.124779 45 H 2.518602 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837737 2.961505 9.584242 6.563035 47 H 6.612393 7.834060 3.474203 10.542276 7.678920 48 H 6.031907 6.810615 4.159307 11.274599 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157761 4.731224 4.782356 3.914766 4.693080 18 C 6.607500 4.329344 4.228256 3.662574 4.347081 19 C 10.255335 8.881938 8.854905 8.891193 9.230864 20 C 7.302619 5.296234 5.227619 4.916968 5.465815 21 C 8.277768 6.320275 6.464039 6.130404 6.765718 22 C 9.145641 7.396410 7.525143 7.324773 7.873889 23 C 9.144792 7.595420 7.558362 7.516196 7.905332 24 C 8.271017 6.769362 6.535615 6.570655 6.833216 25 C 7.307403 5.578883 5.286468 5.210648 5.525588 26 C 3.187489 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632024 3.689369 28 C 4.178251 4.690024 3.804088 4.784903 4.700329 29 C 4.499368 5.047044 4.346427 5.135895 5.141438 30 C 4.216905 4.365984 3.844300 4.425989 4.669976 31 C 3.567979 3.092198 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590127 7.546890 33 H 1.080694 2.850101 3.517566 4.804601 5.818230 34 H 4.332347 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077247 5.684884 5.841255 4.953400 5.698802 37 H 8.520428 6.464955 6.754693 6.299425 7.054221 38 H 9.978282 8.251522 8.485344 8.259159 8.860081 39 H 8.524749 7.239041 6.883384 7.046537 7.167066 40 H 6.771623 5.112254 4.579762 4.582272 4.737696 41 H 3.838569 3.799110 2.721611 3.875428 3.839138 42 H 5.323752 6.092042 5.430716 6.189911 6.113296 43 H 4.887064 5.048847 4.694347 5.099590 5.383623 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749842 4.184982 46 H 5.975613 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032717 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531578 4.942592 3.759861 2.451936 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217685 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976491 8.526248 12.819066 9.499192 30 C 5.863992 8.199379 7.934063 12.647956 9.046595 31 C 4.512832 6.827457 6.574168 11.411024 7.713872 32 H 6.739377 7.894302 6.994673 8.745357 7.059656 33 H 5.679145 7.568698 7.151861 11.172796 7.997378 34 H 2.424749 4.144298 3.120725 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747360 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882282 4.631280 2.673335 3.409523 40 H 3.765056 4.026039 2.680508 4.594613 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848276 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365424 5.085514 4.956762 9.801683 6.065374 45 H 2.553871 3.867055 3.481348 8.045471 4.411937 46 H 2.756371 4.800565 4.171947 8.521949 5.053755 47 H 2.703929 4.534202 4.422472 9.434042 5.598217 48 H 3.435145 5.727670 5.398547 10.192747 6.505007 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970770 9.003452 8.954983 7.855414 6.654597 27 C 8.633049 9.528043 9.278423 8.067624 6.997961 28 C 10.019370 10.912643 10.638097 9.406818 8.363934 29 C 10.783222 11.777594 11.630051 10.452846 9.326692 30 C 10.267795 11.365235 11.381501 10.296989 9.078126 31 C 8.911549 10.035382 10.113936 9.080419 7.826880 32 H 7.814996 8.242669 7.965935 7.218469 6.735294 33 H 9.003803 9.957508 10.011650 9.117127 8.071577 34 H 5.037899 5.927015 5.773601 4.665955 3.477680 35 H 6.797524 8.063910 8.384375 7.524872 6.151459 36 H 2.939964 4.261268 5.278518 5.289144 4.289477 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182370 8.961085 8.579661 7.317761 6.351726 42 H 11.861957 12.843968 12.667136 11.470251 10.367514 43 H 11.001593 12.151893 12.251216 11.212018 9.959665 44 H 7.011037 8.165868 8.486418 7.727047 6.498578 45 H 5.330990 6.429728 6.739304 6.040904 4.859011 46 H 6.418156 7.396986 7.259348 6.092496 4.865214 47 H 6.812564 7.961442 8.093347 7.110555 5.799011 48 H 7.820031 8.912542 8.891822 7.767225 6.490853 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434302 6.219939 7.009737 7.080821 33 H 3.016674 3.475644 3.844182 3.842944 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271949 8.292408 9.588923 10.018008 9.196482 37 H 8.273408 9.077508 10.450562 11.100053 10.459726 38 H 9.978998 10.546913 11.932357 12.768431 12.311767 39 H 8.082425 8.108531 9.392312 10.531102 10.517903 40 H 5.845060 6.076039 7.420172 8.429836 8.270196 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969321 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330425 3.686643 4.789017 5.494773 5.261233 47 H 4.010466 4.750103 5.682130 6.005827 5.437568 48 H 2.665611 3.207455 3.968777 4.287162 3.890910 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948043 4.905859 0.000000 35 H 2.820244 7.100361 4.729302 3.486572 0.000000 36 H 7.826252 8.696683 8.495357 5.183614 5.218130 37 H 9.080000 8.276593 9.182595 5.566836 6.814241 38 H 10.967339 8.990271 10.795816 6.949291 8.936971 39 H 9.379736 7.272136 9.393700 4.964599 8.061616 40 H 7.076925 6.391983 7.492146 2.708634 5.603836 41 H 3.371056 5.069970 4.050956 3.173845 4.530289 42 H 3.392062 7.770661 4.605270 6.933632 6.069757 43 H 2.137511 7.887319 3.957579 6.553601 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573027 45 H 4.093714 4.605180 3.798233 2.549041 3.051993 46 H 4.262060 7.297027 6.143970 2.625828 3.063587 47 H 4.436294 8.521727 6.748878 3.875791 2.519323 48 H 3.083328 7.767552 5.618463 3.725682 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325231 0.000000 38 H 4.727655 2.463702 0.000000 39 H 6.303081 4.962988 4.305985 0.000000 40 H 4.755938 4.301208 4.962264 2.478833 0.000000 41 H 8.189812 8.738249 10.000974 7.256723 5.387830 42 H 11.086177 12.184597 13.839206 11.506485 9.451142 43 H 9.709742 11.110079 13.067567 11.484925 9.192101 44 H 5.972004 7.013451 8.967361 8.253118 6.073608 45 H 4.766359 5.423509 7.242248 6.626389 4.571012 46 H 5.816786 6.864193 8.428457 6.312102 3.970602 47 H 5.434141 7.013638 8.902087 7.516009 5.117363 48 H 6.732837 8.113102 9.909843 8.021462 5.636970 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501831 0.000000 45 H 4.540989 7.162560 6.063694 1.773792 0.000000 46 H 3.524737 6.459292 6.096534 4.759945 4.396381 47 H 4.917940 6.929756 6.018902 4.919116 4.841878 48 H 3.562178 5.192654 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757661537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213777581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000031 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2938 893. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000401 -0.000003232 -0.000002076 2 9 -0.000000512 -0.000001511 -0.000000907 3 9 0.000002391 0.000003107 0.000001497 4 8 0.000000688 0.000000886 0.000000470 5 7 -0.000002033 0.000000753 0.000001238 6 7 -0.000002527 0.000001504 0.000001458 7 7 -0.000002907 0.000002483 0.000002254 8 7 0.000000409 -0.000001036 -0.000000753 9 7 -0.000000024 0.000001647 0.000001171 10 6 -0.000002914 0.000002315 0.000002462 11 6 -0.000002671 0.000001144 0.000001346 12 6 -0.000001358 -0.000000124 0.000000174 13 6 0.000000070 -0.000000168 -0.000000078 14 6 0.000000912 -0.000001181 -0.000001174 15 6 0.000002442 -0.000001152 -0.000001421 16 6 0.000000503 -0.000001851 -0.000001116 17 6 -0.000000345 -0.000002915 -0.000001782 18 6 -0.000000027 -0.000001570 -0.000001183 19 6 -0.000000198 0.000001235 0.000000645 20 6 -0.000000097 -0.000000878 -0.000000710 21 6 -0.000000836 -0.000001472 -0.000000642 22 6 -0.000000906 -0.000000748 -0.000000268 23 6 0.000000058 0.000000366 0.000000310 24 6 0.000000736 0.000000949 0.000000526 25 6 0.000000755 0.000000303 -0.000000021 26 6 0.000000655 0.000000324 0.000000045 27 6 0.000001248 0.000001525 0.000000794 28 6 0.000001703 0.000002001 0.000000778 29 6 0.000001290 0.000001227 0.000000531 30 6 0.000000555 0.000000045 -0.000000046 31 6 0.000000374 -0.000000390 -0.000000446 32 1 -0.000003150 0.000003189 0.000002959 33 1 -0.000002326 0.000000930 0.000001187 34 1 0.000000576 0.000000536 0.000000079 35 1 0.000000445 -0.000002040 -0.000001450 36 1 -0.000000895 -0.000003533 -0.000002168 37 1 -0.000001528 -0.000002354 -0.000001159 38 1 -0.000001504 -0.000001153 -0.000000404 39 1 0.000001360 0.000001892 0.000000899 40 1 0.000001377 0.000000660 0.000000142 41 1 0.000001635 0.000002131 0.000001037 42 1 0.000001624 0.000001596 0.000000654 43 1 0.000000308 -0.000000568 -0.000000440 44 1 -0.000001902 -0.000001091 -0.000000128 45 1 -0.000001816 -0.000000727 -0.000000091 46 1 0.000002951 -0.000000330 -0.000000939 47 1 0.000002970 -0.000001905 -0.000002008 48 1 0.000002843 -0.000000822 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001481 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 0.000000054 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= 3.68D-11 DEPred=-1.92D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.84723064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03112 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.157394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451662 9.492844 0.044060 4 8 0 1.048678 8.394977 4.494279 5 7 0 1.086026 11.149279 5.102095 6 7 0 2.097040 10.862113 5.947822 7 7 0 2.723938 12.460355 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051929 11.675310 5.531693 11 6 0 1.478433 12.094209 4.228376 12 6 0 -0.145746 10.401607 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317744 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861452 10.892575 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254667 5.360350 8.967736 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331174 2.025184 28 6 0 1.340229 9.811701 0.731402 29 6 0 0.380224 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015552 33 1 0 0.832321 12.479270 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985538 6.858372 10.482486 38 1 0 0.698623 5.841806 11.965730 39 1 0 3.168220 4.945581 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969055 -0.887542 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971799 11.058752 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491641 6.482800 3.646400 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494766 2.820818 0.000000 6 N 5.900387 5.172103 6.070837 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397072 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930293 10.058117 10 C 7.183441 5.820906 5.936127 3.981184 2.079912 11 C 6.562098 3.992310 5.022229 3.733592 1.345459 12 C 4.052531 3.007925 5.791909 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744947 3.805657 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664048 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550592 6.884272 7.844912 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250258 9.836072 5.538519 7.058371 25 C 4.973173 7.935830 8.919421 4.408844 6.047603 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577848 29 C 7.845134 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558666 4.701454 3.121802 33 H 6.741812 3.376793 4.812243 4.220641 2.134196 34 H 4.089755 4.771523 5.745772 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452020 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671801 11.301130 6.508288 7.186924 38 H 6.778389 10.746543 12.590848 7.903404 8.684978 39 H 7.116042 9.694845 9.675302 5.733477 7.398485 40 H 4.910521 7.321658 7.927357 3.573640 5.574303 41 H 6.562862 4.515394 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379232 44 H 4.116292 2.312028 6.117383 3.363946 2.073313 45 H 3.467057 3.840518 6.736786 2.723478 2.044203 46 H 4.223231 4.648317 5.540782 2.597672 5.136546 47 H 3.519789 4.382472 6.628250 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970719 7.986576 2.304866 7.760597 7.291200 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428044 8.687608 3.724288 4.831489 7.607556 22 C 7.140848 9.393419 4.867670 3.508739 8.206832 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278066 8.416196 4.238680 3.510314 7.233307 25 C 5.461810 7.628887 2.857959 4.833288 6.554330 26 C 3.973128 4.237703 4.397291 11.261239 4.555882 27 C 4.306033 4.256418 5.162084 11.415145 4.607968 28 C 5.374678 4.788534 6.517169 12.725479 5.426394 29 C 6.075613 5.274470 7.189313 13.820898 6.123906 30 C 5.844867 5.255019 6.664907 13.702744 6.084068 31 C 4.863506 4.757731 5.332416 12.488346 5.351305 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952782 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878418 3.348575 7.721188 8.143068 37 H 6.789360 9.014187 4.065526 5.637403 8.000898 38 H 7.960795 10.200349 5.828472 3.488161 8.998035 39 H 6.553270 8.562937 4.881167 3.491555 7.378183 40 H 5.082681 7.124945 2.510172 5.649857 6.142113 41 H 4.087130 4.311839 4.908374 10.601511 4.392291 42 H 7.014007 5.981914 8.265830 14.819540 6.933746 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056103 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136074 3.755716 46 H 5.583564 6.837725 2.961510 9.584253 6.563031 47 H 6.612393 7.834055 3.474203 10.542280 7.678917 48 H 6.031914 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914122 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916970 5.465817 21 C 8.277810 6.320311 6.464061 6.130411 6.765714 22 C 9.145676 7.396439 7.525161 7.324780 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905338 24 C 8.270969 6.769335 6.535599 6.570653 6.833228 25 C 7.307354 5.578852 5.286450 5.210644 5.525600 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545127 3.557048 2.528891 3.632020 3.689361 28 C 4.178250 4.690028 3.804088 4.784900 4.700320 29 C 4.499371 5.047048 4.346427 5.135892 5.141430 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520507 6.465018 6.754731 6.299438 7.054214 38 H 9.978341 8.251566 8.485372 8.259168 8.860077 39 H 8.524668 7.238993 6.883356 7.046530 7.167083 40 H 6.771533 5.112193 4.579722 4.582264 4.737717 41 H 3.838562 3.799114 2.721611 3.875424 3.839130 42 H 5.323756 6.092047 5.430716 6.189908 6.113287 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411027 7.713875 32 H 6.739374 7.894310 6.994673 8.745339 7.059651 33 H 5.679146 7.568715 7.151868 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365429 5.085528 4.956770 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045470 4.411941 46 H 2.756372 4.800561 4.171948 8.521959 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855399 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997942 28 C 10.019391 10.912662 10.638100 9.406802 8.363916 29 C 10.783243 11.777613 11.630054 10.452830 9.326675 30 C 10.267816 11.365254 11.381504 10.296975 9.078111 31 C 8.911571 10.035401 10.113939 9.080405 7.826865 32 H 7.815039 8.242706 7.965920 7.218401 6.735227 33 H 9.003844 9.957542 10.011645 9.117083 8.071533 34 H 5.037920 5.927033 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843988 12.667139 11.470236 10.367496 43 H 11.001614 12.151912 12.251219 11.212004 9.959650 44 H 7.011071 8.165895 8.486419 7.727022 6.498550 45 H 5.331028 6.429758 6.739304 6.040875 4.858978 46 H 6.418154 7.396987 7.259357 6.092513 4.865231 47 H 6.812547 7.961429 8.093349 7.110572 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009756 7.080835 33 H 3.016662 3.475629 3.844170 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273445 9.077544 10.450598 11.100090 10.459763 38 H 9.979027 10.546942 11.932387 12.768461 12.311796 39 H 8.082396 8.108499 9.392281 10.531072 10.517874 40 H 5.845022 6.075998 7.420133 8.429800 8.270164 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107066 5.411057 46 H 3.330418 3.686631 4.789003 5.494761 5.261224 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905846 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495378 5.183618 5.218129 37 H 9.080037 8.276677 9.182671 5.566869 6.814254 38 H 10.967367 8.990338 10.795873 6.949316 8.936980 39 H 9.379709 7.272024 9.393625 4.964572 8.061608 40 H 7.076892 6.391869 7.492064 2.708586 5.603827 41 H 3.371056 5.069985 4.050940 3.173843 4.530286 42 H 3.392062 7.770682 4.605265 6.933631 6.069755 43 H 2.137511 7.887332 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143954 2.625830 3.063587 47 H 4.436293 8.521725 6.748871 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738283 10.001002 7.256690 5.387785 42 H 11.086179 12.184634 13.839237 11.506454 9.451106 43 H 9.709747 11.110116 13.067596 11.484898 9.192070 44 H 5.972019 7.013511 8.967403 8.253074 6.073555 45 H 4.766376 5.423576 7.242293 6.626340 4.570949 46 H 5.816782 6.864187 8.428454 6.312125 3.970631 47 H 5.434125 7.013611 8.902066 7.516036 5.117399 48 H 6.732829 8.113100 9.909842 8.021478 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524723 6.459279 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754895587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211011820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000034 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000169 -0.000003299 -0.000002191 2 9 -0.000000379 -0.000001561 -0.000000923 3 9 0.000002385 0.000003129 0.000001471 4 8 0.000000698 0.000000839 0.000000340 5 7 -0.000002157 0.000000799 0.000000863 6 7 -0.000002334 0.000001496 0.000001628 7 7 -0.000002962 0.000002364 0.000002275 8 7 0.000000391 -0.000000972 -0.000000727 9 7 -0.000000072 0.000001711 0.000001119 10 6 -0.000002871 0.000002419 0.000002355 11 6 -0.000002409 0.000001367 0.000001663 12 6 -0.000001617 -0.000000567 0.000000089 13 6 0.000000290 0.000000014 -0.000000154 14 6 0.000000762 -0.000001428 -0.000000998 15 6 0.000002562 -0.000001027 -0.000001277 16 6 0.000000344 -0.000001665 -0.000001369 17 6 -0.000000487 -0.000002842 -0.000001804 18 6 -0.000000010 -0.000001655 -0.000001037 19 6 0.000000036 0.000001039 0.000000844 20 6 -0.000000043 -0.000000951 -0.000000510 21 6 -0.000000867 -0.000001366 -0.000000832 22 6 -0.000000810 -0.000000757 -0.000000290 23 6 -0.000000190 0.000000512 0.000000291 24 6 0.000000734 0.000000940 0.000000362 25 6 0.000000699 0.000000234 0.000000052 26 6 0.000000570 0.000000379 0.000000112 27 6 0.000001404 0.000001568 0.000000627 28 6 0.000001658 0.000001923 0.000001024 29 6 0.000001364 0.000001254 0.000000444 30 6 0.000000633 0.000000050 -0.000000178 31 6 0.000000131 -0.000000360 -0.000000146 32 1 -0.000003214 0.000003212 0.000002896 33 1 -0.000002356 0.000000873 0.000001195 34 1 0.000000588 0.000000461 0.000000297 35 1 0.000000393 -0.000002002 -0.000001459 36 1 -0.000000788 -0.000003582 -0.000002153 37 1 -0.000001523 -0.000002287 -0.000001166 38 1 -0.000001487 -0.000001125 -0.000000377 39 1 0.000001362 0.000001839 0.000000911 40 1 0.000001351 0.000000654 0.000000065 41 1 0.000001605 0.000002156 0.000001006 42 1 0.000001600 0.000001601 0.000000670 43 1 0.000000286 -0.000000559 -0.000000463 44 1 -0.000001942 -0.000001008 -0.000000295 45 1 -0.000001832 -0.000000710 0.000000024 46 1 0.000002896 -0.000000340 -0.000000971 47 1 0.000002934 -0.000001945 -0.000002032 48 1 0.000002846 -0.000000825 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000039 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= -3.18D-11 DEPred=-2.16D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.73447642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429964D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000021 0.000004 NO Predicted change in Energy=-9.501734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825094 3 9 0 2.451673 9.492860 0.044067 4 8 0 1.048679 8.394975 4.494280 5 7 0 1.086019 11.149279 5.102096 6 7 0 2.097036 10.862113 5.947819 7 7 0 2.723923 12.460368 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815123 4.275751 11.919162 10 6 0 3.051920 11.675318 5.531694 11 6 0 1.478419 12.094218 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295552 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215792 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088967 6.423710 10.051640 22 6 0 0.858297 5.861486 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254648 5.360311 8.967730 25 6 0 1.298012 5.921770 8.135586 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018652 11.706875 6.015551 33 1 0 0.832302 12.479281 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120626 36 1 0 -2.739347 7.102444 8.975454 37 1 0 -0.985504 6.858438 10.482489 38 1 0 0.698655 5.841868 11.965734 39 1 0 3.168188 4.945513 8.554069 40 1 0 1.458380 5.944524 7.063047 41 1 0 1.968578 8.716734 2.471413 42 1 0 0.527761 10.969066 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058744 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491635 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343683 7.408173 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872006 5.494760 2.820820 0.000000 6 N 5.900382 5.172101 6.070825 3.049361 1.349025 7 N 7.599713 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042051 8.930291 10.058120 10 C 7.183436 5.820904 5.936116 3.981187 2.079912 11 C 6.562088 3.992308 5.022230 3.733601 1.345459 12 C 4.052523 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650539 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243904 17 C 1.715453 6.296608 9.523715 4.946846 5.864745 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060643 20 C 3.980606 7.581418 9.433486 4.692535 5.971659 21 C 4.701472 8.664033 10.771539 6.005363 6.943312 22 C 6.076017 9.885449 11.550580 6.884259 7.844889 23 C 6.760732 10.151468 11.126323 6.686703 7.898274 24 C 6.290505 9.250266 9.836084 5.538529 7.058397 25 C 4.973170 7.935838 8.919434 4.408857 6.047632 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845133 3.620721 2.354894 4.943828 5.055458 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972918 6.895238 6.558651 4.701456 3.121802 33 H 6.741801 3.376792 4.812253 4.220652 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783304 37 H 4.427795 8.671775 11.301107 6.508264 7.186874 38 H 6.778390 10.746524 12.590829 7.903386 8.684941 39 H 7.116039 9.694861 9.675325 5.733498 7.398531 40 H 4.910516 7.321676 7.927383 3.573672 5.574357 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312026 6.117378 3.363946 2.073313 45 H 3.467048 3.840517 6.736783 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597673 5.136548 47 H 3.519797 4.382470 6.628256 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369991 0.000000 9 N 9.054773 11.118586 7.617960 0.000000 10 C 1.321463 1.358149 5.684382 9.804887 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158156 10.330158 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970714 7.986568 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123496 10.249064 6.472282 1.163106 8.961513 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428015 8.687579 3.724284 4.831489 7.607527 22 C 7.140824 9.393395 4.867667 3.508739 8.206807 23 C 7.074991 9.270479 5.075588 2.592414 8.036627 24 C 6.278099 8.416234 4.238682 3.510313 7.233346 25 C 5.461845 7.628925 2.857962 4.833288 6.554369 26 C 3.973122 4.237704 4.397291 11.261238 4.555878 27 C 4.306023 4.256419 5.162085 11.415144 4.607961 28 C 5.374667 4.788531 6.517170 12.725477 5.426384 29 C 6.075604 5.274464 7.189313 13.820897 6.123897 30 C 5.844860 5.255015 6.664906 13.702742 6.084060 31 C 4.863501 4.757729 5.332414 12.488345 5.351300 32 H 2.100195 2.150191 6.305853 9.492927 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952790 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833176 8.878408 3.348575 7.721185 8.143060 37 H 6.789308 9.014132 4.065520 5.637404 8.000844 38 H 7.960756 10.200307 5.828468 3.488161 8.997992 39 H 6.553325 8.563000 4.881170 3.491554 7.378248 40 H 5.082745 7.125012 2.510178 5.649857 6.142183 41 H 4.087120 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981908 8.265830 14.819539 6.933735 43 H 6.649469 5.951438 7.426411 14.619588 6.870473 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961507 9.584246 6.563034 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731229 4.782358 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255331 8.881938 8.854906 8.891193 9.230867 20 C 7.302619 5.296235 5.227620 4.916969 5.465816 21 C 8.277782 6.320287 6.464046 6.130406 6.765717 22 C 9.145653 7.396419 7.525149 7.324775 7.873888 23 C 9.144790 7.595421 7.558363 7.516197 7.905335 24 C 8.271000 6.769352 6.535609 6.570654 6.833220 25 C 7.307386 5.578872 5.286462 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517563 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077254 5.684890 5.841257 4.953399 5.698799 37 H 8.520454 6.464977 6.754706 6.299429 7.054218 38 H 9.978302 8.251537 8.485353 8.259162 8.860080 39 H 8.524721 7.239024 6.883374 7.046535 7.167073 40 H 6.771592 5.112233 4.579748 4.582269 4.737704 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850567 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526248 12.819068 9.499193 30 C 5.863992 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745350 7.059654 33 H 5.679145 7.568704 7.151863 11.172793 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365426 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867062 3.481351 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422470 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970777 9.003459 8.954984 7.855409 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997955 28 C 10.019377 10.912650 10.638099 9.406813 8.363928 29 C 10.783229 11.777601 11.630052 10.452841 9.326686 30 C 10.267802 11.365241 11.381502 10.296984 9.078121 31 C 8.911556 10.035388 10.113937 9.080414 7.826875 32 H 7.815010 8.242682 7.965929 7.218445 6.735270 33 H 9.003816 9.957519 10.011648 9.117111 8.071562 34 H 5.037906 5.927021 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579662 7.317755 6.351719 42 H 11.861964 12.843975 12.667137 11.470246 10.367508 43 H 11.001599 12.151899 12.251217 11.212013 9.959660 44 H 7.011048 8.165877 8.486418 7.727038 6.498568 45 H 5.331002 6.429738 6.739303 6.040894 4.858999 46 H 6.418156 7.396986 7.259352 6.092502 4.865220 47 H 6.812558 7.961438 8.093348 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009744 7.080826 33 H 3.016670 3.475640 3.844179 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273421 9.077521 10.450574 11.100065 10.459738 38 H 9.979008 10.546923 11.932367 12.768442 12.311777 39 H 8.082416 8.108520 9.392302 10.531093 10.517893 40 H 5.845047 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437567 48 H 2.665611 3.207452 3.968773 4.287158 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948041 4.905855 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495365 5.183616 5.218130 37 H 9.080012 8.276622 9.182620 5.566847 6.814245 38 H 10.967348 8.990293 10.795835 6.949299 8.936974 39 H 9.379727 7.272097 9.393674 4.964589 8.061614 40 H 7.076914 6.391943 7.492118 2.708617 5.603834 41 H 3.371056 5.069976 4.050952 3.173844 4.530288 42 H 3.392062 7.770669 4.605269 6.933632 6.069756 43 H 2.137511 7.887324 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738261 10.000984 7.256713 5.387815 42 H 11.086178 12.184610 13.839217 11.506475 9.451130 43 H 9.709744 11.110091 13.067576 11.484916 9.192090 44 H 5.972011 7.013471 8.967375 8.253103 6.073589 45 H 4.766365 5.423532 7.242263 6.626371 4.570990 46 H 5.816784 6.864191 8.428456 6.312111 3.970613 47 H 5.434135 7.013629 8.902080 7.516019 5.117377 48 H 6.732834 8.113101 9.909843 8.021468 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524732 6.459288 6.096531 4.759945 4.396381 47 H 4.917937 6.929753 6.018901 4.919117 4.841878 48 H 3.562175 5.192651 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756699749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212815874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 609. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000302 -0.000003274 -0.000002061 2 9 -0.000000525 -0.000001509 -0.000000902 3 9 0.000002376 0.000003118 0.000001501 4 8 0.000000685 0.000000872 0.000000426 5 7 -0.000002160 0.000000684 0.000001182 6 7 -0.000002436 0.000001473 0.000001530 7 7 -0.000002902 0.000002370 0.000002370 8 7 0.000000474 -0.000001022 -0.000000851 9 7 -0.000000075 0.000001685 0.000001124 10 6 -0.000002903 0.000002454 0.000002321 11 6 -0.000002502 0.000001272 0.000001391 12 6 -0.000001423 -0.000000242 0.000000173 13 6 0.000000133 -0.000000154 -0.000000069 14 6 0.000000885 -0.000001241 -0.000001133 15 6 0.000002465 -0.000001110 -0.000001382 16 6 0.000000443 -0.000001793 -0.000001183 17 6 -0.000000510 -0.000002874 -0.000001773 18 6 -0.000000077 -0.000001566 -0.000001133 19 6 -0.000000119 0.000001178 0.000000711 20 6 -0.000000067 -0.000000910 -0.000000614 21 6 -0.000000884 -0.000001440 -0.000000627 22 6 -0.000000870 -0.000000765 -0.000000294 23 6 0.000000035 0.000000379 0.000000331 24 6 0.000000756 0.000000940 0.000000538 25 6 0.000000785 0.000000280 -0.000000066 26 6 0.000000626 0.000000344 0.000000081 27 6 0.000001298 0.000001532 0.000000741 28 6 0.000001698 0.000001996 0.000000801 29 6 0.000001287 0.000001233 0.000000537 30 6 0.000000592 0.000000037 -0.000000083 31 6 0.000000359 -0.000000374 -0.000000438 32 1 -0.000003203 0.000003180 0.000002939 33 1 -0.000002373 0.000000922 0.000001153 34 1 0.000000567 0.000000538 0.000000120 35 1 0.000000437 -0.000002035 -0.000001449 36 1 -0.000000855 -0.000003544 -0.000002176 37 1 -0.000001516 -0.000002336 -0.000001172 38 1 -0.000001505 -0.000001140 -0.000000389 39 1 0.000001362 0.000001876 0.000000890 40 1 0.000001362 0.000000660 0.000000107 41 1 0.000001637 0.000002129 0.000001042 42 1 0.000001620 0.000001595 0.000000665 43 1 0.000000307 -0.000000569 -0.000000441 44 1 -0.000001913 -0.000001059 -0.000000171 45 1 -0.000001820 -0.000000716 -0.000000052 46 1 0.000002944 -0.000000334 -0.000000945 47 1 0.000002962 -0.000001915 -0.000002014 48 1 0.000002844 -0.000000824 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001480 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 0.000000034 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -5.91D-12 DEPred=-9.50D-12 R= 6.22D-01 Trust test= 6.22D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.15934921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.549955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947822 7 7 0 2.723937 12.460355 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815126 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531694 11 6 0 1.478432 12.094209 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747223 11.215794 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088983 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325516 10.352125 24 6 0 2.254665 5.360347 8.967736 25 6 0 1.298028 5.921804 8.135591 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015553 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985534 6.858379 10.482487 38 1 0 0.698627 5.841813 11.965730 39 1 0 3.168217 4.945575 8.554077 40 1 0 1.458408 5.944581 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058116 10 C 7.183442 5.820906 5.936126 3.981184 2.079912 11 C 6.562098 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007925 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664046 10.771550 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058372 25 C 4.973173 7.935831 8.919422 4.408845 6.047605 26 C 5.252982 2.376876 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701454 3.121802 33 H 6.741812 3.376794 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301128 6.508286 7.186918 38 H 6.778389 10.746541 12.590845 7.903402 8.684973 39 H 7.116041 9.694847 9.675303 5.733479 7.398489 40 H 4.910520 7.321659 7.927359 3.573643 5.574307 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379232 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054767 11.118575 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804877 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123491 10.249055 6.472283 1.163106 8.961504 20 C 5.543226 7.773824 2.454793 5.390106 6.759354 21 C 6.428040 8.687604 3.724288 4.831489 7.607553 22 C 7.140845 9.393415 4.867669 3.508739 8.206828 23 C 7.074986 9.270472 5.075589 2.592414 8.036619 24 C 6.278068 8.416198 4.238681 3.510313 7.233309 25 C 5.461812 7.628890 2.857959 4.833288 6.554332 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415144 4.607967 28 C 5.374677 4.788533 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863506 4.757731 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789354 9.014181 4.065526 5.637403 8.000892 38 H 7.960790 10.200344 5.828472 3.488161 8.998030 39 H 6.553274 8.562941 4.881167 3.491555 7.378188 40 H 5.082686 7.124951 2.510173 5.649857 6.142119 41 H 4.087129 4.311839 4.908374 10.601510 4.392290 42 H 7.014006 5.981914 8.265830 14.819540 6.933745 43 H 6.649475 5.951444 7.426412 14.619589 6.870479 44 H 3.259906 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961510 9.584252 6.563031 47 H 6.612393 7.834055 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228260 3.662575 4.347080 19 C 10.255325 8.881938 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916970 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144785 7.595421 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833228 25 C 7.307356 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520501 6.465013 6.754728 6.299437 7.054214 38 H 9.978336 8.251563 8.485370 8.259167 8.860077 39 H 8.524672 7.238996 6.883357 7.046531 7.167083 40 H 6.771538 5.112197 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739374 7.894310 6.994672 8.745338 7.059650 33 H 5.679146 7.568714 7.151867 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660330 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756371 4.800560 4.171948 8.521959 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067608 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777612 11.630053 10.452831 9.326676 30 C 10.267815 11.365252 11.381504 10.296975 9.078111 31 C 8.911569 10.035399 10.113939 9.080405 7.826865 32 H 7.815035 8.242702 7.965919 7.218403 6.735230 33 H 9.003841 9.957539 10.011644 9.117085 8.071535 34 H 5.037918 5.927032 5.773605 4.665941 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667138 11.470236 10.367497 43 H 11.001612 12.151910 12.251218 11.212005 9.959651 44 H 7.011068 8.165893 8.486418 7.727023 6.498552 45 H 5.331025 6.429756 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865231 47 H 6.812549 7.961430 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219957 7.009755 7.080834 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450595 11.100087 10.459760 38 H 9.979025 10.546940 11.932384 12.768459 12.311794 39 H 8.082398 8.108500 9.392282 10.531074 10.517876 40 H 5.845025 6.076000 7.420136 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495378 5.183618 5.218129 37 H 9.080035 8.276670 9.182666 5.566867 6.814253 38 H 10.967365 8.990332 10.795868 6.949314 8.936979 39 H 9.379710 7.272029 9.393629 4.964573 8.061609 40 H 7.076894 6.391875 7.492069 2.708588 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770681 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001000 7.256691 5.387788 42 H 11.086179 12.184632 13.839235 11.506456 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972020 7.013507 8.967400 8.253076 6.073558 45 H 4.766376 5.423572 7.242290 6.626342 4.570953 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013613 8.902068 7.516035 5.117398 48 H 6.732830 8.113100 9.909843 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018900 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755141117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211257342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000181 -0.000003295 -0.000002169 2 9 -0.000000415 -0.000001553 -0.000000906 3 9 0.000002380 0.000003129 0.000001481 4 8 0.000000697 0.000000840 0.000000367 5 7 -0.000002160 0.000000774 0.000000923 6 7 -0.000002356 0.000001480 0.000001635 7 7 -0.000002973 0.000002337 0.000002337 8 7 0.000000442 -0.000000981 -0.000000767 9 7 -0.000000026 0.000001677 0.000001161 10 6 -0.000002853 0.000002457 0.000002300 11 6 -0.000002426 0.000001377 0.000001578 12 6 -0.000001575 -0.000000484 0.000000106 13 6 0.000000243 -0.000000051 -0.000000140 14 6 0.000000798 -0.000001380 -0.000001027 15 6 0.000002532 -0.000001045 -0.000001302 16 6 0.000000316 -0.000001684 -0.000001335 17 6 -0.000000493 -0.000002833 -0.000001821 18 6 -0.000000037 -0.000001658 -0.000001009 19 6 -0.000000194 0.000001187 0.000000644 20 6 -0.000000037 -0.000000941 -0.000000540 21 6 -0.000000867 -0.000001384 -0.000000758 22 6 -0.000000718 -0.000000802 -0.000000331 23 6 -0.000000072 0.000000441 0.000000353 24 6 0.000000723 0.000000930 0.000000524 25 6 0.000000748 0.000000226 0.000000024 26 6 0.000000578 0.000000374 0.000000099 27 6 0.000001382 0.000001564 0.000000649 28 6 0.000001672 0.000001938 0.000000979 29 6 0.000001357 0.000001248 0.000000464 30 6 0.000000619 0.000000051 -0.000000159 31 6 0.000000187 -0.000000373 -0.000000208 32 1 -0.000003212 0.000003198 0.000002914 33 1 -0.000002361 0.000000878 0.000001197 34 1 0.000000592 0.000000473 0.000000259 35 1 0.000000405 -0.000002008 -0.000001458 36 1 -0.000000798 -0.000003572 -0.000002154 37 1 -0.000001523 -0.000002282 -0.000001172 38 1 -0.000001497 -0.000001106 -0.000000400 39 1 0.000001331 0.000001845 0.000000894 40 1 0.000001341 0.000000644 0.000000070 41 1 0.000001608 0.000002153 0.000001012 42 1 0.000001605 0.000001602 0.000000666 43 1 0.000000286 -0.000000560 -0.000000459 44 1 -0.000001940 -0.000001019 -0.000000270 45 1 -0.000001830 -0.000000709 0.000000006 46 1 0.000002910 -0.000000340 -0.000000964 47 1 0.000002945 -0.000001936 -0.000002029 48 1 0.000002847 -0.000000824 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001479 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 0.000000039 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= 2.27D-11 DEPred=-7.55D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.34287420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.244406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700013 2 9 0 -2.025400 10.793230 2.825093 3 9 0 2.451677 9.492865 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102097 6 7 0 2.097035 10.862112 5.947819 7 7 0 2.723919 12.460371 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275750 11.919160 10 6 0 3.051917 11.675319 5.531695 11 6 0 1.478416 12.094220 4.228387 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317735 4.367625 15 6 0 -1.372936 7.095173 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215791 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088962 6.423719 10.051641 22 6 0 0.858303 5.861495 10.892577 23 6 0 2.036640 5.325511 10.352122 24 6 0 2.254643 5.360301 8.967728 25 6 0 1.298008 5.921761 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196461 9.331182 2.025188 28 6 0 1.340239 9.811713 0.731408 29 6 0 0.380232 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018650 11.706876 6.015552 33 1 0 0.832298 12.479283 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102446 8.975455 37 1 0 -0.985495 6.858455 10.482490 38 1 0 0.698664 5.841884 11.965735 39 1 0 3.168179 4.945495 8.554067 40 1 0 1.458372 5.944507 7.063045 41 1 0 1.968580 8.716736 2.471415 42 1 0 0.527764 10.969069 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971807 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491634 6.482792 3.646401 47 1 0 -2.267363 6.486078 3.597055 48 1 0 -1.343680 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409636 3.872007 5.494758 2.820821 0.000000 6 N 5.900380 5.172101 6.070821 3.049360 1.349025 7 N 7.599710 5.296341 5.338191 4.397082 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621066 13.042049 8.930289 10.058120 10 C 7.183433 5.820904 5.936112 3.981188 2.079912 11 C 6.562085 3.992309 5.022230 3.733603 1.345459 12 C 4.052520 3.007925 5.791905 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760774 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896966 9.060642 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664030 10.771536 6.005359 6.943304 22 C 6.076017 9.885447 11.550576 6.884255 7.844882 23 C 6.760731 10.151467 11.126322 6.686702 7.898273 24 C 6.290504 9.250268 9.836086 5.538532 7.058404 25 C 4.973170 7.935841 8.919437 4.408860 6.047639 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895239 6.558647 4.701456 3.121802 33 H 6.741798 3.376793 4.812254 4.220654 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783300 37 H 4.427795 8.671769 11.301101 6.508258 7.186861 38 H 6.778391 10.746520 12.590823 7.903380 8.684930 39 H 7.116038 9.694865 9.675330 5.733503 7.398542 40 H 4.910515 7.321681 7.927390 3.573680 5.574371 41 H 6.562864 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379228 44 H 4.116280 2.312026 6.117377 3.363946 2.073312 45 H 3.467045 3.840518 6.736783 2.723480 2.044203 46 H 4.223235 4.648318 5.540795 2.597672 5.136548 47 H 3.519800 4.382469 6.628259 3.930017 5.937656 48 H 4.645538 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369992 0.000000 9 N 9.054773 11.118586 7.617959 0.000000 10 C 1.321463 1.358149 5.684382 9.804887 0.000000 11 C 2.203912 1.321067 5.609530 11.213237 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338221 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021573 5.686649 15 C 5.701330 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880655 5.952211 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123496 10.249064 6.472281 1.163106 8.961513 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428006 8.687570 3.724284 4.831489 7.607518 22 C 7.140816 9.393387 4.867666 3.508739 8.206799 23 C 7.074990 9.270479 5.075587 2.592414 8.036626 24 C 6.278106 8.416242 4.238683 3.510313 7.233355 25 C 5.461852 7.628934 2.857962 4.833287 6.554378 26 C 3.973121 4.237705 4.397291 11.261236 4.555877 27 C 4.306021 4.256418 5.162085 11.415142 4.607959 28 C 5.374665 4.788530 6.517170 12.725476 5.426382 29 C 6.075601 5.274464 7.189313 13.820895 6.123895 30 C 5.844858 5.255014 6.664906 13.702741 6.084059 31 C 4.863500 4.757729 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305854 9.492927 1.081520 33 H 3.231397 2.149503 6.096890 12.160644 3.145877 34 H 3.215207 4.952791 1.886204 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833172 8.878404 3.348575 7.721184 8.143057 37 H 6.789293 9.014117 4.065518 5.637404 8.000828 38 H 7.960743 10.200294 5.828467 3.488161 8.997979 39 H 6.553338 8.563015 4.881171 3.491554 7.378264 40 H 5.082761 7.125029 2.510180 5.649857 6.142200 41 H 4.087117 4.311841 4.908375 10.601508 4.392283 42 H 7.013994 5.981907 8.265831 14.819537 6.933733 43 H 6.649468 5.951438 7.426411 14.619587 6.870472 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755719 46 H 5.583563 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834059 3.474203 10.542278 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157764 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255331 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296234 5.227620 4.916968 5.465816 21 C 8.277774 6.320281 6.464042 6.130405 6.765717 22 C 9.145646 7.396414 7.525146 7.324774 7.873889 23 C 9.144789 7.595420 7.558362 7.516197 7.905334 24 C 8.271007 6.769357 6.535612 6.570655 6.833218 25 C 7.307393 5.578877 5.286465 5.210647 5.525591 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784902 4.700328 29 C 4.499370 5.047044 4.346427 5.135895 5.141437 30 C 4.216907 4.365984 3.844299 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332345 2.655351 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684887 5.841256 4.953400 5.698800 37 H 8.520440 6.464966 6.754699 6.299427 7.054220 38 H 9.978290 8.251529 8.485348 8.259160 8.860080 39 H 8.524733 7.239032 6.883379 7.046536 7.167070 40 H 6.771606 5.112243 4.579755 4.582271 4.737700 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323754 6.092043 5.430716 6.189910 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693799 0.000000 20 C 3.590370 2.535813 1.466908 4.227000 0.000000 21 C 4.717154 3.032716 2.500881 3.717197 1.402932 22 C 5.972013 4.410615 3.771937 2.451385 2.424002 23 C 6.314824 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850567 6.217686 5.717796 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994672 8.745350 7.059653 33 H 5.679145 7.568701 7.151862 11.172793 7.997378 34 H 2.424749 4.144299 3.120726 7.025994 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747359 2.727750 4.584868 2.162750 38 H 6.863148 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365425 5.085517 4.956763 9.801682 6.065375 45 H 2.553871 3.867058 3.481349 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521951 5.053756 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970774 9.003455 8.954983 7.855412 6.654594 27 C 8.633052 9.528046 9.278423 8.067621 6.997958 28 C 10.019374 10.912646 10.638098 9.406815 8.363931 29 C 10.783226 11.777597 11.630051 10.452843 9.326689 30 C 10.267798 11.365238 11.381501 10.296987 9.078124 31 C 8.911553 10.035385 10.113936 9.080416 7.826877 32 H 7.815001 8.242673 7.965929 7.218454 6.735280 33 H 9.003809 9.957513 10.011647 9.117118 8.071568 34 H 5.037902 5.927018 5.773602 4.665952 3.477676 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182373 8.961088 8.579661 7.317758 6.351722 42 H 11.861961 12.843971 12.667136 11.470249 10.367511 43 H 11.001596 12.151896 12.251216 11.212016 9.959663 44 H 7.011043 8.165873 8.486418 7.727043 6.498573 45 H 5.330996 6.429733 6.739303 6.040899 4.859005 46 H 6.418156 7.396986 7.259350 6.092499 4.865218 47 H 6.812561 7.961440 8.093348 7.110559 5.799015 48 H 7.820031 8.912542 8.891824 7.767228 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434305 6.219943 7.009741 7.080825 33 H 3.016672 3.475641 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196483 37 H 8.273414 9.077514 10.450568 11.100059 10.459732 38 H 9.979003 10.546918 11.932362 12.768436 12.311771 39 H 8.082420 8.108525 9.392307 10.531097 10.517898 40 H 5.845053 6.076032 7.420166 8.429830 8.270191 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789014 5.494771 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948041 4.905856 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495362 5.183615 5.218130 37 H 9.080006 8.276605 9.182607 5.566841 6.814243 38 H 10.967343 8.990279 10.795824 6.949295 8.936972 39 H 9.379731 7.272114 9.393685 4.964594 8.061615 40 H 7.076919 6.391961 7.492131 2.708625 5.603835 41 H 3.371056 5.069973 4.050953 3.173845 4.530289 42 H 3.392062 7.770666 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325227 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738255 10.000979 7.256718 5.387823 42 H 11.086178 12.184603 13.839211 11.506480 9.451136 43 H 9.709743 11.110085 13.067571 11.484920 9.192095 44 H 5.972008 7.013462 8.967368 8.253110 6.073599 45 H 4.766362 5.423520 7.242255 6.626380 4.571002 46 H 5.816785 6.864192 8.428457 6.312107 3.970608 47 H 5.434138 7.013634 8.902084 7.516015 5.117371 48 H 6.732836 8.113102 9.909843 8.021465 5.636974 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524734 6.459290 6.096532 4.759945 4.396381 47 H 4.917939 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192653 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757665890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213781979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1100 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2254 851. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000340 -0.000003251 -0.000002081 2 9 -0.000000513 -0.000001512 -0.000000908 3 9 0.000002384 0.000003112 0.000001500 4 8 0.000000693 0.000000885 0.000000444 5 7 -0.000002106 0.000000750 0.000001184 6 7 -0.000002465 0.000001467 0.000001521 7 7 -0.000002944 0.000002419 0.000002293 8 7 0.000000428 -0.000001032 -0.000000780 9 7 -0.000000041 0.000001660 0.000001155 10 6 -0.000002902 0.000002396 0.000002390 11 6 -0.000002559 0.000001220 0.000001364 12 6 -0.000001403 -0.000000191 0.000000167 13 6 0.000000090 -0.000000168 -0.000000075 14 6 0.000000900 -0.000001206 -0.000001147 15 6 0.000002448 -0.000001136 -0.000001405 16 6 0.000000449 -0.000001812 -0.000001169 17 6 -0.000000381 -0.000002903 -0.000001789 18 6 -0.000000055 -0.000001581 -0.000001111 19 6 -0.000000051 0.000001144 0.000000772 20 6 -0.000000101 -0.000000881 -0.000000693 21 6 -0.000000865 -0.000001449 -0.000000649 22 6 -0.000000981 -0.000000708 -0.000000251 23 6 0.000000023 0.000000385 0.000000304 24 6 0.000000743 0.000000953 0.000000421 25 6 0.000000751 0.000000299 -0.000000045 26 6 0.000000650 0.000000331 0.000000061 27 6 0.000001279 0.000001527 0.000000763 28 6 0.000001693 0.000002001 0.000000794 29 6 0.000001299 0.000001225 0.000000530 30 6 0.000000571 0.000000044 -0.000000067 31 6 0.000000346 -0.000000374 -0.000000433 32 1 -0.000003176 0.000003184 0.000002950 33 1 -0.000002335 0.000000918 0.000001191 34 1 0.000000574 0.000000532 0.000000105 35 1 0.000000443 -0.000002036 -0.000001449 36 1 -0.000000874 -0.000003537 -0.000002175 37 1 -0.000001519 -0.000002347 -0.000001166 38 1 -0.000001502 -0.000001149 -0.000000383 39 1 0.000001378 0.000001876 0.000000893 40 1 0.000001371 0.000000659 0.000000129 41 1 0.000001636 0.000002130 0.000001039 42 1 0.000001622 0.000001596 0.000000661 43 1 0.000000306 -0.000000568 -0.000000440 44 1 -0.000001908 -0.000001078 -0.000000148 45 1 -0.000001821 -0.000000727 -0.000000063 46 1 0.000002951 -0.000000333 -0.000000942 47 1 0.000002969 -0.000001908 -0.000002010 48 1 0.000002844 -0.000000822 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 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 0.000000040 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= -2.36D-11 DEPred=-1.24D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.33469541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 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0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.238531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492845 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360346 8.967736 25 6 0 1.298028 5.921804 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832318 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985534 6.858379 10.482487 38 1 0 0.698627 5.841813 11.965730 39 1 0 3.168217 4.945574 8.554077 40 1 0 1.458408 5.944581 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900387 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701455 3.121802 33 H 6.741811 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427794 8.671798 11.301128 6.508286 7.186919 38 H 6.778389 10.746541 12.590845 7.903402 8.684974 39 H 7.116041 9.694847 9.675304 5.733479 7.398490 40 H 4.910520 7.321659 7.927359 3.573644 5.574308 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428041 8.687605 3.724288 4.831489 7.607554 22 C 7.140846 9.393416 4.867669 3.508739 8.206829 23 C 7.074987 9.270474 5.075589 2.592414 8.036621 24 C 6.278070 8.416200 4.238681 3.510313 7.233311 25 C 5.461813 7.628891 2.857959 4.833288 6.554334 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789354 9.014182 4.065526 5.637403 8.000893 38 H 7.960791 10.200345 5.828472 3.488161 8.998031 39 H 6.553275 8.562943 4.881167 3.491555 7.378190 40 H 5.082688 7.124952 2.510173 5.649857 6.142120 41 H 4.087128 4.311839 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228260 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227622 4.916969 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270972 6.769337 6.535600 6.570653 6.833227 25 C 7.307357 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520501 6.465013 6.754728 6.299437 7.054214 38 H 9.978337 8.251563 8.485370 8.259167 8.860077 39 H 8.524673 7.238996 6.883357 7.046531 7.167082 40 H 6.771539 5.112197 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783242 11.777612 11.630054 10.452831 9.326676 30 C 10.267815 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815037 8.242704 7.965921 7.218406 6.735232 33 H 9.003841 9.957539 10.011645 9.117086 8.071536 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384377 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667138 11.470237 10.367497 43 H 11.001612 12.151910 12.251219 11.212005 9.959651 44 H 7.011068 8.165893 8.486419 7.727023 6.498552 45 H 5.331025 6.429756 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475631 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077541 10.450595 11.100087 10.459760 38 H 9.979025 10.546940 11.932384 12.768459 12.311794 39 H 8.082398 8.108501 9.392282 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080035 8.276671 9.182666 5.566867 6.814253 38 H 10.967365 8.990333 10.795869 6.949314 8.936979 39 H 9.379711 7.272031 9.393630 4.964573 8.061609 40 H 7.076894 6.391876 7.492070 2.708589 5.603828 41 H 3.371056 5.069984 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001000 7.256692 5.387788 42 H 11.086179 12.184632 13.839235 11.506456 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972019 7.013507 8.967400 8.253076 6.073558 45 H 4.766375 5.423572 7.242290 6.626343 4.570953 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013613 8.902068 7.516034 5.117397 48 H 6.732830 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755128928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211245150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1092 304. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000140 -0.000003309 -0.000002158 2 9 -0.000000416 -0.000001554 -0.000000904 3 9 0.000002373 0.000003133 0.000001486 4 8 0.000000716 0.000000837 0.000000355 5 7 -0.000002268 0.000000776 0.000000862 6 7 -0.000002278 0.000001451 0.000001722 7 7 -0.000003011 0.000002269 0.000002380 8 7 0.000000477 -0.000000982 -0.000000794 9 7 -0.000000100 0.000001724 0.000001095 10 6 -0.000002842 0.000002531 0.000002220 11 6 -0.000002291 0.000001450 0.000001590 12 6 -0.000001612 -0.000000551 0.000000089 13 6 0.000000249 -0.000000046 -0.000000135 14 6 0.000000793 -0.000001394 -0.000001010 15 6 0.000002539 -0.000001037 -0.000001291 16 6 0.000000267 -0.000001656 -0.000001382 17 6 -0.000000516 -0.000002828 -0.000001825 18 6 -0.000000065 -0.000001669 -0.000000941 19 6 0.000000175 0.000000963 0.000000968 20 6 -0.000000034 -0.000000947 -0.000000515 21 6 -0.000000888 -0.000001361 -0.000000843 22 6 -0.000000914 -0.000000707 -0.000000264 23 6 -0.000000211 0.000000523 0.000000243 24 6 0.000000751 0.000000937 0.000000294 25 6 0.000000675 0.000000259 0.000000025 26 6 0.000000574 0.000000375 0.000000111 27 6 0.000001408 0.000001564 0.000000623 28 6 0.000001664 0.000001941 0.000000982 29 6 0.000001361 0.000001244 0.000000469 30 6 0.000000637 0.000000048 -0.000000179 31 6 0.000000159 -0.000000355 -0.000000203 32 1 -0.000003239 0.000003190 0.000002908 33 1 -0.000002379 0.000000873 0.000001195 34 1 0.000000586 0.000000469 0.000000278 35 1 0.000000402 -0.000002006 -0.000001457 36 1 -0.000000785 -0.000003570 -0.000002168 37 1 -0.000001500 -0.000002288 -0.000001166 38 1 -0.000001470 -0.000001120 -0.000000347 39 1 0.000001382 0.000001813 0.000000909 40 1 0.000001352 0.000000636 0.000000067 41 1 0.000001610 0.000002151 0.000001015 42 1 0.000001602 0.000001601 0.000000672 43 1 0.000000286 -0.000000561 -0.000000458 44 1 -0.000001946 -0.000001002 -0.000000283 45 1 -0.000001829 -0.000000715 0.000000030 46 1 0.000002910 -0.000000343 -0.000000966 47 1 0.000002942 -0.000001938 -0.000002029 48 1 0.000002847 -0.000000822 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001480 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 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= 2.09D-11 DEPred=-1.24D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.94878564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000029 0.000004 NO Predicted change in Energy=-1.755679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995931 7.979342 6.700014 2 9 0 -2.025401 10.793227 2.825092 3 9 0 2.451680 9.492869 0.044072 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086015 11.149279 5.102097 6 7 0 2.097034 10.862113 5.947818 7 7 0 2.723915 12.460375 4.473074 8 7 0 -0.528070 7.361679 6.474253 9 7 0 3.815122 4.275746 11.919159 10 6 0 3.051915 11.675322 5.531694 11 6 0 1.478412 12.094222 4.228387 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317734 4.367624 15 6 0 -1.372934 7.095171 3.442897 16 6 0 -1.517967 7.870655 5.795367 17 6 0 -2.201394 7.295555 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747214 11.215790 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088958 6.423727 10.051641 22 6 0 0.858306 5.861502 10.892578 23 6 0 2.036639 5.325509 10.352122 24 6 0 2.254639 5.360292 8.967727 25 6 0 1.298004 5.921752 8.135583 26 6 0 0.055865 9.646918 2.763072 27 6 0 1.196462 9.331184 2.025189 28 6 0 1.340241 9.811716 0.731410 29 6 0 0.380234 10.610027 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449550 2.143188 32 1 0 4.018648 11.706880 6.015550 33 1 0 0.832293 12.479286 3.452400 34 1 0 0.863562 7.954275 5.347329 35 1 0 -2.244385 8.950287 4.120624 36 1 0 -2.739345 7.102449 8.975456 37 1 0 -0.985488 6.858469 10.482491 38 1 0 0.698671 5.841897 11.965736 39 1 0 3.168171 4.945479 8.554064 40 1 0 1.458364 5.944493 7.063043 41 1 0 1.968582 8.716738 2.471416 42 1 0 0.527766 10.969071 -0.887533 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971809 11.058741 4.865904 45 1 0 -0.284885 10.075108 6.172403 46 1 0 -0.491632 6.482791 3.646402 47 1 0 -2.267361 6.486076 3.597054 48 1 0 -1.343678 7.408170 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886195 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409633 3.872006 5.494757 2.820821 0.000000 6 N 5.900378 5.172101 6.070817 3.049360 1.349025 7 N 7.599708 5.296340 5.338189 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339816 9 N 9.345938 12.621067 13.042049 8.930290 10.058122 10 C 7.183431 5.820904 5.936109 3.981189 2.079912 11 C 6.562082 3.992308 5.022229 3.733605 1.345459 12 C 4.052517 3.007926 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744955 3.805656 5.650542 2.942636 5.023462 16 C 1.736254 4.197791 7.174055 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864740 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060645 20 C 3.980606 7.581417 9.433485 4.692534 5.971658 21 C 4.701472 8.664027 10.771533 6.005356 6.943299 22 C 6.076017 9.885444 11.550573 6.884253 7.844878 23 C 6.760731 10.151467 11.126322 6.686702 7.898275 24 C 6.290504 9.250270 9.836089 5.538534 7.058411 25 C 4.973169 7.935843 8.919439 4.408863 6.047646 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577839 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921909 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634040 32 H 7.972914 6.895238 6.558642 4.701457 3.121802 33 H 6.741794 3.376792 4.812255 4.220656 2.134195 34 H 4.089752 4.771523 5.745774 0.977842 3.212114 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008384 6.783297 37 H 4.427796 8.671765 11.301096 6.508253 7.186851 38 H 6.778391 10.746516 12.590819 7.903377 8.684923 39 H 7.116038 9.694869 9.675334 5.733508 7.398554 40 H 4.910514 7.321685 7.927396 3.573687 5.574384 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362228 2.559426 4.513481 5.764925 5.379226 44 H 4.116276 2.312026 6.117376 3.363946 2.073312 45 H 3.467042 3.840518 6.736782 2.723480 2.044203 46 H 4.223236 4.648318 5.540797 2.597672 5.136549 47 H 3.519803 4.382468 6.628261 3.930017 5.937656 48 H 4.645540 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369994 0.000000 9 N 9.054776 11.118591 7.617959 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609532 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701329 6.828678 3.158155 10.330156 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986563 2.304867 7.760595 7.291191 18 C 5.179644 7.298703 1.376074 6.856900 6.481156 19 C 8.123499 10.249069 6.472281 1.163106 8.961518 20 C 5.543227 7.773826 2.454793 5.390105 6.759358 21 C 6.428001 8.687565 3.724283 4.831489 7.607513 22 C 7.140813 9.393383 4.867665 3.508739 8.206796 23 C 7.074993 9.270483 5.075587 2.592414 8.036630 24 C 6.278115 8.416252 4.238683 3.510313 7.233366 25 C 5.461862 7.628943 2.857963 4.833288 6.554388 26 C 3.973120 4.237704 4.397291 11.261237 4.555876 27 C 4.306018 4.256417 5.162085 11.415142 4.607957 28 C 5.374661 4.788528 6.517170 12.725476 5.426379 29 C 6.075598 5.274461 7.189314 13.820895 6.123891 30 C 5.844856 5.255012 6.664907 13.702741 6.084057 31 C 4.863499 4.757728 5.332414 12.488344 5.351298 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096891 12.160647 3.145877 34 H 3.215208 4.952793 1.886204 8.089020 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833171 8.878401 3.348575 7.721184 8.143055 37 H 6.789283 9.014106 4.065517 5.637405 8.000817 38 H 7.960737 10.200287 5.828466 3.488161 8.997972 39 H 6.553352 8.563031 4.881172 3.491554 7.378281 40 H 5.082776 7.125045 2.510181 5.649858 6.142217 41 H 4.087114 4.311841 4.908376 10.601508 4.392280 42 H 7.013991 5.981904 8.265831 14.819537 6.933729 43 H 6.649466 5.951436 7.426411 14.619587 6.870470 44 H 3.259907 3.972060 4.056101 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837736 2.961505 9.584242 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678920 48 H 6.031907 6.810615 4.159307 11.274599 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157761 4.731224 4.782356 3.914766 4.693080 18 C 6.607500 4.329344 4.228257 3.662574 4.347081 19 C 10.255335 8.881938 8.854905 8.891193 9.230865 20 C 7.302619 5.296234 5.227619 4.916968 5.465815 21 C 8.277769 6.320276 6.464039 6.130404 6.765718 22 C 9.145642 7.396411 7.525143 7.324773 7.873889 23 C 9.144792 7.595420 7.558362 7.516196 7.905333 24 C 8.271015 6.769361 6.535614 6.570655 6.833216 25 C 7.307401 5.578882 5.286467 5.210648 5.525588 26 C 3.187489 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632024 3.689369 28 C 4.178251 4.690024 3.804088 4.784903 4.700329 29 C 4.499369 5.047044 4.346427 5.135895 5.141438 30 C 4.216906 4.365984 3.844300 4.425989 4.669976 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590127 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332347 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077247 5.684884 5.841255 4.953400 5.698802 37 H 8.520430 6.464957 6.754694 6.299426 7.054221 38 H 9.978283 8.251523 8.485345 8.259159 8.860081 39 H 8.524746 7.239040 6.883383 7.046536 7.167067 40 H 6.771620 5.112252 4.579760 4.582272 4.737696 41 H 3.838569 3.799111 2.721611 3.875428 3.839138 42 H 5.323752 6.092042 5.430716 6.189911 6.113295 43 H 4.887064 5.048847 4.694347 5.099590 5.383623 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032717 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531578 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976491 8.526248 12.819066 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827457 6.574168 11.411024 7.713872 32 H 6.739377 7.894302 6.994673 8.745356 7.059656 33 H 5.679145 7.568698 7.151861 11.172796 7.997378 34 H 2.424749 4.144298 3.120725 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747360 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882282 4.631280 2.673335 3.409523 40 H 3.765056 4.026039 2.680508 4.594613 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848276 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365424 5.085514 4.956762 9.801683 6.065374 45 H 2.553871 3.867056 3.481348 8.045471 4.411937 46 H 2.756371 4.800564 4.171947 8.521949 5.053755 47 H 2.703929 4.534202 4.422471 9.434042 5.598217 48 H 3.435145 5.727670 5.398547 10.192747 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970771 9.003453 8.954983 7.855414 6.654596 27 C 8.633049 9.528044 9.278423 8.067624 6.997960 28 C 10.019371 10.912643 10.638097 9.406818 8.363933 29 C 10.783223 11.777595 11.630051 10.452845 9.326691 30 C 10.267796 11.365235 11.381501 10.296989 9.078126 31 C 8.911550 10.035383 10.113936 9.080418 7.826880 32 H 7.814996 8.242670 7.965934 7.218467 6.735291 33 H 9.003804 9.957509 10.011649 9.117125 8.071576 34 H 5.037899 5.927016 5.773602 4.665954 3.477679 35 H 6.797525 8.063910 8.384375 7.524872 6.151459 36 H 2.939964 4.261268 5.278518 5.289145 4.289477 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182370 8.961085 8.579661 7.317760 6.351725 42 H 11.861958 12.843969 12.667136 11.470251 10.367513 43 H 11.001593 12.151894 12.251216 11.212018 9.959665 44 H 7.011038 8.165869 8.486418 7.727046 6.498577 45 H 5.330991 6.429729 6.739304 6.040904 4.859010 46 H 6.418156 7.396986 7.259348 6.092496 4.865214 47 H 6.812563 7.961441 8.093347 7.110556 5.799011 48 H 7.820031 8.912542 8.891822 7.767225 6.490853 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434302 6.219939 7.009738 7.080822 33 H 3.016674 3.475643 3.844181 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271949 8.292408 9.588923 10.018008 9.196482 37 H 8.273409 9.077509 10.450563 11.100054 10.459727 38 H 9.978999 10.546914 11.932358 12.768432 12.311768 39 H 8.082424 8.108530 9.392311 10.531102 10.517902 40 H 5.845059 6.076038 7.420171 8.429835 8.270195 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969321 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330425 3.686643 4.789016 5.494772 5.261232 47 H 4.010466 4.750103 5.682130 6.005826 5.437568 48 H 2.665611 3.207455 3.968776 4.287161 3.890910 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948043 4.905859 0.000000 35 H 2.820244 7.100361 4.729303 3.486572 0.000000 36 H 7.826252 8.696683 8.495358 5.183614 5.218130 37 H 9.080001 8.276595 9.182597 5.566837 6.814241 38 H 10.967340 8.990272 10.795817 6.949291 8.936971 39 H 9.379735 7.272132 9.393697 4.964598 8.061616 40 H 7.076924 6.391979 7.492144 2.708632 5.603836 41 H 3.371056 5.069971 4.050956 3.173845 4.530289 42 H 3.392062 7.770662 4.605270 6.933632 6.069757 43 H 2.137511 7.887320 3.957579 6.553601 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573027 45 H 4.093714 4.605179 3.798233 2.549041 3.051993 46 H 4.262060 7.297026 6.143970 2.625828 3.063587 47 H 4.436294 8.521727 6.748878 3.875791 2.519323 48 H 3.083328 7.767552 5.618463 3.725682 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325230 0.000000 38 H 4.727655 2.463702 0.000000 39 H 6.303082 4.962988 4.305985 0.000000 40 H 4.755938 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738250 10.000975 7.256722 5.387829 42 H 11.086177 12.184598 13.839207 11.506484 9.451141 43 H 9.709742 11.110080 13.067568 11.484924 9.192100 44 H 5.972005 7.013453 8.967362 8.253117 6.073606 45 H 4.766359 5.423511 7.242249 6.626387 4.571011 46 H 5.816786 6.864193 8.428457 6.312103 3.970603 47 H 5.434141 7.013638 8.902087 7.516010 5.117365 48 H 6.732837 8.113102 9.909843 8.021462 5.636971 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501831 0.000000 45 H 4.540989 7.162560 6.063694 1.773792 0.000000 46 H 3.524736 6.459292 6.096533 4.759945 4.396381 47 H 4.917940 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192654 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757621757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213737807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000030 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2624 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000396 -0.000003232 -0.000002081 2 9 -0.000000511 -0.000001511 -0.000000908 3 9 0.000002390 0.000003108 0.000001496 4 8 0.000000686 0.000000887 0.000000465 5 7 -0.000002039 0.000000760 0.000001227 6 7 -0.000002518 0.000001495 0.000001464 7 7 -0.000002914 0.000002477 0.000002257 8 7 0.000000404 -0.000001036 -0.000000752 9 7 -0.000000023 0.000001648 0.000001171 10 6 -0.000002913 0.000002325 0.000002457 11 6 -0.000002659 0.000001150 0.000001349 12 6 -0.000001365 -0.000000136 0.000000174 13 6 0.000000076 -0.000000165 -0.000000080 14 6 0.000000908 -0.000001189 -0.000001168 15 6 0.000002445 -0.000001149 -0.000001418 16 6 0.000000502 -0.000001845 -0.000001122 17 6 -0.000000348 -0.000002916 -0.000001783 18 6 -0.000000021 -0.000001571 -0.000001179 19 6 -0.000000197 0.000001233 0.000000646 20 6 -0.000000095 -0.000000880 -0.000000706 21 6 -0.000000837 -0.000001469 -0.000000649 22 6 -0.000000903 -0.000000750 -0.000000269 23 6 0.000000054 0.000000369 0.000000310 24 6 0.000000735 0.000000949 0.000000523 25 6 0.000000752 0.000000301 -0.000000018 26 6 0.000000657 0.000000325 0.000000046 27 6 0.000001251 0.000001527 0.000000790 28 6 0.000001702 0.000001999 0.000000785 29 6 0.000001294 0.000001226 0.000000529 30 6 0.000000556 0.000000046 -0.000000050 31 6 0.000000370 -0.000000390 -0.000000439 32 1 -0.000003153 0.000003189 0.000002958 33 1 -0.000002326 0.000000927 0.000001189 34 1 0.000000575 0.000000535 0.000000084 35 1 0.000000444 -0.000002039 -0.000001450 36 1 -0.000000894 -0.000003534 -0.000002166 37 1 -0.000001528 -0.000002352 -0.000001159 38 1 -0.000001504 -0.000001152 -0.000000403 39 1 0.000001360 0.000001891 0.000000900 40 1 0.000001376 0.000000660 0.000000141 41 1 0.000001634 0.000002132 0.000001036 42 1 0.000001624 0.000001597 0.000000655 43 1 0.000000307 -0.000000567 -0.000000441 44 1 -0.000001903 -0.000001090 -0.000000131 45 1 -0.000001816 -0.000000726 -0.000000088 46 1 0.000002950 -0.000000330 -0.000000940 47 1 0.000002969 -0.000001906 -0.000002008 48 1 0.000002843 -0.000000822 -0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000052 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 4.55D-13 DEPred=-1.76D-11 R=-2.59D-02 Trust test=-2.59D-02 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.37340935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.971207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451662 9.492844 0.044060 4 8 0 1.048678 8.394977 4.494279 5 7 0 1.086026 11.149279 5.102095 6 7 0 2.097040 10.862113 5.947822 7 7 0 2.723938 12.460355 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478433 12.094209 4.228376 12 6 0 -0.145746 10.401607 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317744 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423676 10.051639 22 6 0 0.858280 5.861453 10.892575 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254666 5.360349 8.967736 25 6 0 1.298029 5.921807 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015552 33 1 0 0.832320 12.479270 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985537 6.858374 10.482487 38 1 0 0.698624 5.841808 11.965730 39 1 0 3.168219 4.945579 8.554077 40 1 0 1.458411 5.944586 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969055 -0.887542 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491641 6.482800 3.646401 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494766 2.820818 0.000000 6 N 5.900387 5.172103 6.070837 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397072 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930293 10.058117 10 C 7.183441 5.820906 5.936127 3.981184 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791909 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744948 3.805657 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005377 6.943339 22 C 6.076017 9.885462 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250258 9.836072 5.538519 7.058371 25 C 4.973173 7.935830 8.919421 4.408844 6.047604 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577848 29 C 7.845134 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558666 4.701454 3.121802 33 H 6.741812 3.376793 4.812243 4.220641 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452020 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671800 11.301129 6.508288 7.186923 38 H 6.778389 10.746542 12.590847 7.903404 8.684977 39 H 7.116042 9.694846 9.675302 5.733478 7.398487 40 H 4.910521 7.321658 7.927357 3.573641 5.574304 41 H 6.562862 4.515394 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379232 44 H 4.116292 2.312028 6.117383 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540782 2.597672 5.136546 47 H 3.519789 4.382472 6.628250 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856901 6.481158 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428043 8.687607 3.724288 4.831489 7.607556 22 C 7.140848 9.393418 4.867670 3.508739 8.206831 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278067 8.416197 4.238680 3.510314 7.233308 25 C 5.461811 7.628888 2.857959 4.833288 6.554331 26 C 3.973128 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607968 28 C 5.374678 4.788534 6.517169 12.725479 5.426394 29 C 6.075613 5.274469 7.189313 13.820898 6.123906 30 C 5.844866 5.255019 6.664907 13.702744 6.084067 31 C 4.863506 4.757731 5.332416 12.488346 5.351305 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952782 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878418 3.348575 7.721188 8.143068 37 H 6.789359 9.014186 4.065526 5.637403 8.000897 38 H 7.960795 10.200348 5.828472 3.488161 8.998034 39 H 6.553271 8.562938 4.881167 3.491555 7.378185 40 H 5.082683 7.124947 2.510173 5.649857 6.142115 41 H 4.087130 4.311839 4.908374 10.601511 4.392291 42 H 7.014007 5.981914 8.265830 14.819540 6.933746 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136074 3.755716 46 H 5.583564 6.837725 2.961510 9.584252 6.563031 47 H 6.612393 7.834055 3.474203 10.542280 7.678917 48 H 6.031914 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914122 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916970 5.465817 21 C 8.277810 6.320310 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324779 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905338 24 C 8.270970 6.769335 6.535600 6.570653 6.833228 25 C 7.307354 5.578853 5.286450 5.210644 5.525600 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689361 28 C 4.178250 4.690028 3.804088 4.784900 4.700320 29 C 4.499371 5.047048 4.346427 5.135893 5.141430 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520505 6.465017 6.754730 6.299438 7.054214 38 H 9.978340 8.251565 8.485371 8.259167 8.860077 39 H 8.524669 7.238994 6.883356 7.046531 7.167083 40 H 6.771534 5.112194 4.579723 4.582264 4.737717 41 H 3.838562 3.799114 2.721611 3.875424 3.839130 42 H 5.323756 6.092047 5.430716 6.189908 6.113287 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184982 46 H 5.975601 4.208213 2.769951 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151868 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521959 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003471 8.954986 7.855400 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997942 28 C 10.019391 10.912662 10.638100 9.406802 8.363916 29 C 10.783243 11.777613 11.630054 10.452831 9.326675 30 C 10.267816 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035401 10.113939 9.080405 7.826865 32 H 7.815039 8.242706 7.965921 7.218402 6.735229 33 H 9.003843 9.957541 10.011645 9.117084 8.071534 34 H 5.037919 5.927033 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961103 8.579663 7.317744 6.351705 42 H 11.861978 12.843987 12.667139 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011070 8.165895 8.486419 7.727022 6.498551 45 H 5.331027 6.429757 6.739304 6.040876 4.858978 46 H 6.418154 7.396987 7.259357 6.092513 4.865231 47 H 6.812547 7.961429 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219959 7.009755 7.080834 33 H 3.016662 3.475629 3.844170 3.842937 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273445 9.077543 10.450597 11.100089 10.459762 38 H 9.979026 10.546941 11.932386 12.768461 12.311796 39 H 8.082397 8.108499 9.392281 10.531073 10.517875 40 H 5.845023 6.075999 7.420134 8.429801 8.270164 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107066 5.411057 46 H 3.330418 3.686631 4.789003 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905846 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495378 5.183618 5.218129 37 H 9.080037 8.276676 9.182670 5.566868 6.814254 38 H 10.967367 8.990337 10.795872 6.949316 8.936979 39 H 9.379709 7.272025 9.393626 4.964572 8.061608 40 H 7.076893 6.391871 7.492066 2.708586 5.603827 41 H 3.371056 5.069985 4.050940 3.173843 4.530286 42 H 3.392062 7.770682 4.605265 6.933631 6.069755 43 H 2.137511 7.887332 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436294 8.521725 6.748871 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738282 10.001002 7.256690 5.387786 42 H 11.086179 12.184634 13.839236 11.506455 9.451107 43 H 9.709747 11.110116 13.067595 11.484898 9.192070 44 H 5.972019 7.013510 8.967402 8.253074 6.073556 45 H 4.766376 5.423575 7.242293 6.626340 4.570950 46 H 5.816782 6.864187 8.428454 6.312125 3.970631 47 H 5.434125 7.013611 8.902067 7.516036 5.117399 48 H 6.732829 8.113100 9.909842 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524723 6.459279 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754926801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211043030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000032 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1092 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000173 -0.000003299 -0.000002187 2 9 -0.000000382 -0.000001561 -0.000000922 3 9 0.000002385 0.000003129 0.000001472 4 8 0.000000700 0.000000837 0.000000344 5 7 -0.000002157 0.000000790 0.000000872 6 7 -0.000002340 0.000001502 0.000001627 7 7 -0.000002957 0.000002364 0.000002279 8 7 0.000000396 -0.000000972 -0.000000731 9 7 -0.000000072 0.000001710 0.000001119 10 6 -0.000002869 0.000002417 0.000002351 11 6 -0.000002414 0.000001367 0.000001658 12 6 -0.000001611 -0.000000556 0.000000089 13 6 0.000000284 0.000000009 -0.000000151 14 6 0.000000765 -0.000001421 -0.000001003 15 6 0.000002559 -0.000001030 -0.000001280 16 6 0.000000344 -0.000001670 -0.000001365 17 6 -0.000000486 -0.000002841 -0.000001803 18 6 -0.000000016 -0.000001654 -0.000001039 19 6 0.000000034 0.000001042 0.000000842 20 6 -0.000000045 -0.000000950 -0.000000514 21 6 -0.000000867 -0.000001369 -0.000000825 22 6 -0.000000814 -0.000000756 -0.000000289 23 6 -0.000000185 0.000000509 0.000000292 24 6 0.000000736 0.000000940 0.000000366 25 6 0.000000703 0.000000235 0.000000048 26 6 0.000000569 0.000000378 0.000000111 27 6 0.000001402 0.000001567 0.000000630 28 6 0.000001660 0.000001926 0.000001016 29 6 0.000001361 0.000001254 0.000000446 30 6 0.000000632 0.000000050 -0.000000175 31 6 0.000000135 -0.000000360 -0.000000153 32 1 -0.000003214 0.000003211 0.000002898 33 1 -0.000002357 0.000000875 0.000001193 34 1 0.000000589 0.000000463 0.000000293 35 1 0.000000394 -0.000002003 -0.000001459 36 1 -0.000000789 -0.000003580 -0.000002155 37 1 -0.000001523 -0.000002289 -0.000001167 38 1 -0.000001487 -0.000001126 -0.000000378 39 1 0.000001363 0.000001840 0.000000910 40 1 0.000001351 0.000000654 0.000000066 41 1 0.000001607 0.000002155 0.000001007 42 1 0.000001601 0.000001601 0.000000670 43 1 0.000000287 -0.000000559 -0.000000462 44 1 -0.000001942 -0.000001009 -0.000000292 45 1 -0.000001832 -0.000000711 0.000000022 46 1 0.000002898 -0.000000340 -0.000000970 47 1 0.000002935 -0.000001944 -0.000002031 48 1 0.000002846 -0.000000824 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001479 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 0.000000038 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= -3.68D-11 DEPred=-1.97D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.49692852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-8.595011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825094 3 9 0 2.451673 9.492860 0.044067 4 8 0 1.048679 8.394975 4.494280 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097036 10.862113 5.947820 7 7 0 2.723923 12.460368 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815123 4.275751 11.919162 10 6 0 3.051920 11.675317 5.531694 11 6 0 1.478420 12.094218 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215792 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088968 6.423709 10.051640 22 6 0 0.858297 5.861485 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254649 5.360312 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340237 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018653 11.706874 6.015551 33 1 0 0.832303 12.479281 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120626 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985505 6.858436 10.482489 38 1 0 0.698654 5.841866 11.965734 39 1 0 3.168188 4.945514 8.554070 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968578 8.716733 2.471413 42 1 0 0.527761 10.969066 -0.887536 43 1 0 -1.546209 11.552200 0.428219 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343683 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872006 5.494761 2.820820 0.000000 6 N 5.900382 5.172101 6.070825 3.049361 1.349025 7 N 7.599713 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058120 10 C 7.183436 5.820904 5.936116 3.981187 2.079912 11 C 6.562089 3.992308 5.022230 3.733601 1.345459 12 C 4.052523 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243904 17 C 1.715453 6.296608 9.523715 4.946846 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060643 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701472 8.664033 10.771540 6.005363 6.943313 22 C 6.076017 9.885450 11.550580 6.884259 7.844889 23 C 6.760732 10.151468 11.126323 6.686703 7.898274 24 C 6.290505 9.250266 9.836084 5.538529 7.058396 25 C 4.973170 7.935838 8.919434 4.408857 6.047631 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845133 3.620721 2.354894 4.943828 5.055458 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972918 6.895238 6.558652 4.701456 3.121802 33 H 6.741801 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783304 37 H 4.427795 8.671776 11.301108 6.508265 7.186875 38 H 6.778390 10.746525 12.590829 7.903386 8.684941 39 H 7.116039 9.694860 9.675324 5.733497 7.398530 40 H 4.910516 7.321675 7.927383 3.573671 5.574356 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116283 2.312026 6.117378 3.363946 2.073313 45 H 3.467048 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597673 5.136548 47 H 3.519797 4.382470 6.628256 3.930017 5.937656 48 H 4.645537 3.479586 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054773 11.118585 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804887 0.000000 11 C 2.203912 1.321067 5.609530 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158156 10.330158 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952211 17 C 5.970714 7.986568 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123496 10.249064 6.472282 1.163106 8.961512 20 C 5.543227 7.773826 2.454793 5.390105 6.759356 21 C 6.428015 8.687579 3.724284 4.831489 7.607528 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074990 9.270479 5.075588 2.592414 8.036626 24 C 6.278098 8.416233 4.238682 3.510313 7.233345 25 C 5.461843 7.628924 2.857962 4.833288 6.554368 26 C 3.973123 4.237704 4.397291 11.261238 4.555878 27 C 4.306024 4.256419 5.162085 11.415144 4.607961 28 C 5.374668 4.788531 6.517170 12.725477 5.426385 29 C 6.075604 5.274465 7.189313 13.820897 6.123897 30 C 5.844860 5.255015 6.664906 13.702742 6.084061 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492926 1.081520 33 H 3.231397 2.149503 6.096889 12.160644 3.145877 34 H 3.215207 4.952790 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878408 3.348575 7.721185 8.143061 37 H 6.789309 9.014133 4.065520 5.637404 8.000845 38 H 7.960756 10.200308 5.828468 3.488161 8.997993 39 H 6.553323 8.562998 4.881170 3.491554 7.378246 40 H 5.082743 7.125010 2.510178 5.649857 6.142181 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981908 8.265830 14.819539 6.933736 43 H 6.649469 5.951439 7.426411 14.619588 6.870473 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961507 9.584246 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031909 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731229 4.782358 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255331 8.881938 8.854906 8.891194 9.230867 20 C 7.302619 5.296235 5.227620 4.916969 5.465816 21 C 8.277782 6.320288 6.464046 6.130406 6.765717 22 C 9.145653 7.396420 7.525149 7.324775 7.873888 23 C 9.144789 7.595420 7.558363 7.516197 7.905335 24 C 8.270999 6.769352 6.535609 6.570654 6.833221 25 C 7.307385 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517563 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077254 5.684890 5.841258 4.953399 5.698799 37 H 8.520456 6.464978 6.754706 6.299430 7.054218 38 H 9.978302 8.251537 8.485354 8.259162 8.860080 39 H 8.524719 7.239023 6.883374 7.046535 7.167073 40 H 6.771590 5.112232 4.579747 4.582269 4.737704 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323754 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745350 7.059654 33 H 5.679145 7.568704 7.151864 11.172793 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365426 5.085520 4.956765 9.801682 6.065375 45 H 2.553872 3.867062 3.481351 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521953 5.053756 47 H 2.703928 4.534197 4.422470 9.434044 5.598216 48 H 3.435145 5.727668 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855409 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997954 28 C 10.019378 10.912650 10.638099 9.406813 8.363928 29 C 10.783229 11.777601 11.630052 10.452841 9.326686 30 C 10.267802 11.365241 11.381502 10.296984 9.078121 31 C 8.911556 10.035388 10.113937 9.080413 7.826874 32 H 7.815011 8.242682 7.965929 7.218443 6.735269 33 H 9.003817 9.957520 10.011647 9.117110 8.071561 34 H 5.037906 5.927022 5.773603 4.665950 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579662 7.317755 6.351719 42 H 11.861965 12.843975 12.667137 11.470246 10.367508 43 H 11.001600 12.151899 12.251217 11.212013 9.959660 44 H 7.011049 8.165878 8.486418 7.727038 6.498568 45 H 5.331003 6.429739 6.739303 6.040894 4.858999 46 H 6.418156 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961438 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009745 7.080826 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273421 9.077521 10.450575 11.100066 10.459738 38 H 9.979008 10.546924 11.932368 12.768442 12.311777 39 H 8.082415 8.108520 9.392301 10.531092 10.517893 40 H 5.845046 6.076024 7.420159 8.429823 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684613 6.107064 5.411056 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948041 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495366 5.183616 5.218130 37 H 9.080013 8.276623 9.182622 5.566848 6.814245 38 H 10.967349 8.990294 10.795836 6.949300 8.936974 39 H 9.379726 7.272094 9.393672 4.964589 8.061614 40 H 7.076913 6.391941 7.492116 2.708616 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770669 4.605269 6.933632 6.069756 43 H 2.137511 7.887324 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521727 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738261 10.000985 7.256712 5.387814 42 H 11.086178 12.184610 13.839217 11.506474 9.451129 43 H 9.709744 11.110092 13.067577 11.484915 9.192090 44 H 5.972011 7.013473 8.967376 8.253102 6.073588 45 H 4.766366 5.423533 7.242264 6.626371 4.570989 46 H 5.816784 6.864191 8.428456 6.312111 3.970613 47 H 5.434135 7.013628 8.902080 7.516020 5.117378 48 H 6.732834 8.113101 9.909843 8.021468 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396381 47 H 4.917937 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192651 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756682476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212798605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1100 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000298 -0.000003274 -0.000002064 2 9 -0.000000524 -0.000001509 -0.000000903 3 9 0.000002376 0.000003118 0.000001501 4 8 0.000000684 0.000000873 0.000000423 5 7 -0.000002160 0.000000693 0.000001174 6 7 -0.000002430 0.000001467 0.000001533 7 7 -0.000002910 0.000002370 0.000002367 8 7 0.000000472 -0.000001023 -0.000000848 9 7 -0.000000074 0.000001685 0.000001125 10 6 -0.000002904 0.000002456 0.000002323 11 6 -0.000002497 0.000001273 0.000001393 12 6 -0.000001428 -0.000000249 0.000000173 13 6 0.000000137 -0.000000151 -0.000000071 14 6 0.000000884 -0.000001246 -0.000001129 15 6 0.000002467 -0.000001109 -0.000001380 16 6 0.000000441 -0.000001788 -0.000001187 17 6 -0.000000508 -0.000002875 -0.000001775 18 6 -0.000000074 -0.000001567 -0.000001129 19 6 -0.000000116 0.000001175 0.000000713 20 6 -0.000000066 -0.000000911 -0.000000613 21 6 -0.000000883 -0.000001438 -0.000000633 22 6 -0.000000869 -0.000000765 -0.000000294 23 6 0.000000030 0.000000382 0.000000329 24 6 0.000000755 0.000000940 0.000000535 25 6 0.000000782 0.000000279 -0.000000063 26 6 0.000000627 0.000000345 0.000000081 27 6 0.000001299 0.000001533 0.000000738 28 6 0.000001697 0.000001994 0.000000807 29 6 0.000001290 0.000001233 0.000000535 30 6 0.000000592 0.000000037 -0.000000085 31 6 0.000000356 -0.000000374 -0.000000432 32 1 -0.000003203 0.000003181 0.000002938 33 1 -0.000002372 0.000000919 0.000001156 34 1 0.000000566 0.000000537 0.000000124 35 1 0.000000436 -0.000002035 -0.000001449 36 1 -0.000000854 -0.000003545 -0.000002175 37 1 -0.000001517 -0.000002335 -0.000001172 38 1 -0.000001505 -0.000001139 -0.000000388 39 1 0.000001362 0.000001875 0.000000891 40 1 0.000001362 0.000000660 0.000000106 41 1 0.000001636 0.000002130 0.000001041 42 1 0.000001619 0.000001595 0.000000665 43 1 0.000000306 -0.000000569 -0.000000442 44 1 -0.000001913 -0.000001058 -0.000000173 45 1 -0.000001820 -0.000000716 -0.000000050 46 1 0.000002943 -0.000000334 -0.000000946 47 1 0.000002962 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000033 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 4.37D-11 DEPred=-8.60D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.96681349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.807033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947822 7 7 0 2.723937 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815126 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531694 11 6 0 1.478432 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423679 10.051639 22 6 0 0.858282 5.861457 10.892576 23 6 0 2.036641 5.325516 10.352125 24 6 0 2.254665 5.360346 8.967735 25 6 0 1.298028 5.921804 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015552 33 1 0 0.832319 12.479271 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985534 6.858380 10.482487 38 1 0 0.698627 5.841814 11.965730 39 1 0 3.168217 4.945573 8.554077 40 1 0 1.458408 5.944580 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058116 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376876 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701454 3.121802 33 H 6.741812 3.376793 4.812244 4.220642 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301127 6.508285 7.186917 38 H 6.778389 10.746541 12.590845 7.903402 8.684972 39 H 7.116041 9.694847 9.675304 5.733479 7.398490 40 H 4.910520 7.321660 7.927359 3.573644 5.574309 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054767 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123491 10.249055 6.472282 1.163106 8.961504 20 C 5.543226 7.773824 2.454793 5.390106 6.759355 21 C 6.428040 8.687604 3.724288 4.831489 7.607552 22 C 7.140845 9.393415 4.867669 3.508739 8.206828 23 C 7.074986 9.270472 5.075589 2.592414 8.036620 24 C 6.278069 8.416199 4.238681 3.510313 7.233310 25 C 5.461813 7.628891 2.857959 4.833288 6.554333 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415144 4.607967 28 C 5.374677 4.788533 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863505 4.757731 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789353 9.014180 4.065526 5.637403 8.000891 38 H 7.960790 10.200343 5.828472 3.488161 8.998029 39 H 6.553275 8.562943 4.881167 3.491555 7.378189 40 H 5.082688 7.124952 2.510173 5.649857 6.142120 41 H 4.087128 4.311839 4.908374 10.601510 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951444 7.426412 14.619589 6.870479 44 H 3.259906 3.972064 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916970 5.465817 21 C 8.277806 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144785 7.595421 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833228 25 C 7.307357 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520500 6.465013 6.754728 6.299437 7.054214 38 H 9.978335 8.251562 8.485369 8.259167 8.860077 39 H 8.524673 7.238996 6.883358 7.046531 7.167083 40 H 6.771539 5.112198 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745339 7.059650 33 H 5.679146 7.568714 7.151867 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660330 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954986 7.855400 6.654581 27 C 8.633068 9.528060 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777612 11.630053 10.452831 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242702 7.965920 7.218405 6.735231 33 H 9.003840 9.957539 10.011644 9.117086 8.071536 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961101 8.579663 7.317744 6.351706 42 H 11.861976 12.843986 12.667138 11.470237 10.367497 43 H 11.001612 12.151910 12.251218 11.212005 9.959651 44 H 7.011068 8.165893 8.486418 7.727023 6.498552 45 H 5.331025 6.429755 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080834 33 H 3.016663 3.475631 3.844171 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450595 11.100087 10.459760 38 H 9.979024 10.546939 11.932384 12.768459 12.311794 39 H 8.082398 8.108501 9.392283 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495378 5.183618 5.218129 37 H 9.080034 8.276670 9.182665 5.566866 6.814253 38 H 10.967365 8.990331 10.795868 6.949314 8.936979 39 H 9.379711 7.272030 9.393630 4.964573 8.061609 40 H 7.076895 6.391876 7.492070 2.708589 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256692 5.387789 42 H 11.086179 12.184631 13.839234 11.506456 9.451109 43 H 9.709747 11.110113 13.067593 11.484899 9.192072 44 H 5.972020 7.013507 8.967400 8.253077 6.073559 45 H 4.766375 5.423571 7.242289 6.626343 4.570954 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013613 8.902069 7.516035 5.117397 48 H 6.732830 8.113100 9.909843 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755157456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211273678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000184 -0.000003295 -0.000002167 2 9 -0.000000416 -0.000001553 -0.000000906 3 9 0.000002380 0.000003129 0.000001482 4 8 0.000000698 0.000000839 0.000000370 5 7 -0.000002160 0.000000770 0.000000926 6 7 -0.000002359 0.000001485 0.000001636 7 7 -0.000002971 0.000002338 0.000002336 8 7 0.000000444 -0.000000981 -0.000000767 9 7 -0.000000027 0.000001677 0.000001161 10 6 -0.000002853 0.000002453 0.000002300 11 6 -0.000002428 0.000001377 0.000001576 12 6 -0.000001572 -0.000000477 0.000000105 13 6 0.000000239 -0.000000054 -0.000000138 14 6 0.000000801 -0.000001375 -0.000001030 15 6 0.000002530 -0.000001048 -0.000001304 16 6 0.000000316 -0.000001687 -0.000001333 17 6 -0.000000489 -0.000002834 -0.000001821 18 6 -0.000000040 -0.000001659 -0.000001009 19 6 -0.000000186 0.000001183 0.000000651 20 6 -0.000000039 -0.000000940 -0.000000544 21 6 -0.000000867 -0.000001385 -0.000000757 22 6 -0.000000727 -0.000000798 -0.000000328 23 6 -0.000000072 0.000000441 0.000000350 24 6 0.000000724 0.000000930 0.000000518 25 6 0.000000747 0.000000229 0.000000023 26 6 0.000000578 0.000000373 0.000000098 27 6 0.000001380 0.000001563 0.000000651 28 6 0.000001673 0.000001939 0.000000974 29 6 0.000001355 0.000001248 0.000000465 30 6 0.000000618 0.000000051 -0.000000158 31 6 0.000000188 -0.000000373 -0.000000212 32 1 -0.000003211 0.000003198 0.000002915 33 1 -0.000002361 0.000000879 0.000001196 34 1 0.000000593 0.000000474 0.000000256 35 1 0.000000405 -0.000002009 -0.000001458 36 1 -0.000000799 -0.000003571 -0.000002155 37 1 -0.000001522 -0.000002284 -0.000001172 38 1 -0.000001497 -0.000001108 -0.000000399 39 1 0.000001333 0.000001846 0.000000895 40 1 0.000001343 0.000000644 0.000000071 41 1 0.000001609 0.000002152 0.000001012 42 1 0.000001605 0.000001601 0.000000666 43 1 0.000000287 -0.000000560 -0.000000458 44 1 -0.000001940 -0.000001020 -0.000000268 45 1 -0.000001830 -0.000000710 0.000000004 46 1 0.000002911 -0.000000340 -0.000000964 47 1 0.000002945 -0.000001935 -0.000002029 48 1 0.000002847 -0.000000824 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000038 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= -1.27D-11 DEPred=-6.81D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.02026982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.116696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700013 2 9 0 -2.025400 10.793230 2.825093 3 9 0 2.451676 9.492864 0.044069 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149279 5.102097 6 7 0 2.097035 10.862112 5.947819 7 7 0 2.723920 12.460370 4.473074 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815123 4.275750 11.919160 10 6 0 3.051917 11.675319 5.531695 11 6 0 1.478416 12.094219 4.228386 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372936 7.095173 3.442897 16 6 0 -1.517967 7.870657 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088963 6.423718 10.051641 22 6 0 0.858302 5.861494 10.892577 23 6 0 2.036640 5.325511 10.352122 24 6 0 2.254644 5.360303 8.967729 25 6 0 1.298009 5.921762 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025188 28 6 0 1.340239 9.811713 0.731408 29 6 0 0.380232 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018650 11.706876 6.015552 33 1 0 0.832299 12.479283 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120625 36 1 0 -2.739346 7.102446 8.975454 37 1 0 -0.985497 6.858452 10.482490 38 1 0 0.698662 5.841882 11.965735 39 1 0 3.168180 4.945498 8.554067 40 1 0 1.458373 5.944510 7.063045 41 1 0 1.968580 8.716736 2.471415 42 1 0 0.527763 10.969068 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971807 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491634 6.482792 3.646401 47 1 0 -2.267364 6.486078 3.597056 48 1 0 -1.343681 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409636 3.872007 5.494759 2.820821 0.000000 6 N 5.900380 5.172101 6.070822 3.049360 1.349025 7 N 7.599711 5.296341 5.338192 4.397082 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621066 13.042050 8.930290 10.058120 10 C 7.183433 5.820904 5.936113 3.981188 2.079912 11 C 6.562086 3.992309 5.022230 3.733603 1.345459 12 C 4.052520 3.007925 5.791905 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864743 18 C 2.542175 6.307126 8.760774 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896966 9.060642 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664030 10.771536 6.005359 6.943305 22 C 6.076017 9.885447 11.550577 6.884256 7.844883 23 C 6.760731 10.151467 11.126322 6.686702 7.898273 24 C 6.290504 9.250268 9.836086 5.538531 7.058402 25 C 4.973170 7.935841 8.919436 4.408860 6.047637 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845133 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895239 6.558648 4.701456 3.121802 33 H 6.741799 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783301 37 H 4.427795 8.671770 11.301102 6.508259 7.186863 38 H 6.778391 10.746520 12.590824 7.903381 8.684932 39 H 7.116038 9.694864 9.675329 5.733502 7.398540 40 H 4.910515 7.321680 7.927389 3.573679 5.574368 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362229 2.559426 4.513481 5.764925 5.379228 44 H 4.116280 2.312026 6.117377 3.363946 2.073312 45 H 3.467045 3.840518 6.736783 2.723480 2.044203 46 H 4.223235 4.648318 5.540795 2.597672 5.136548 47 H 3.519800 4.382469 6.628259 3.930017 5.937656 48 H 4.645538 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054772 11.118585 7.617959 0.000000 10 C 1.321463 1.358149 5.684382 9.804887 0.000000 11 C 2.203912 1.321067 5.609530 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338221 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880655 5.952211 17 C 5.970711 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123495 10.249064 6.472281 1.163106 8.961512 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428007 8.687571 3.724284 4.831489 7.607519 22 C 7.140817 9.393388 4.867666 3.508739 8.206800 23 C 7.074990 9.270479 5.075587 2.592414 8.036626 24 C 6.278105 8.416241 4.238683 3.510313 7.233353 25 C 5.461851 7.628932 2.857962 4.833287 6.554376 26 C 3.973121 4.237705 4.397291 11.261236 4.555878 27 C 4.306021 4.256418 5.162085 11.415142 4.607959 28 C 5.374665 4.788530 6.517170 12.725476 5.426382 29 C 6.075602 5.274464 7.189313 13.820895 6.123895 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492926 1.081520 33 H 3.231397 2.149503 6.096890 12.160643 3.145877 34 H 3.215207 4.952791 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878404 3.348575 7.721184 8.143057 37 H 6.789295 9.014119 4.065518 5.637404 8.000830 38 H 7.960745 10.200296 5.828467 3.488161 8.997981 39 H 6.553335 8.563012 4.881171 3.491554 7.378261 40 H 5.082758 7.125026 2.510180 5.649857 6.142197 41 H 4.087117 4.311841 4.908375 10.601508 4.392283 42 H 7.013995 5.981907 8.265831 14.819537 6.933734 43 H 6.649468 5.951438 7.426411 14.619587 6.870472 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755718 46 H 5.583563 6.837735 2.961506 9.584244 6.563034 47 H 6.612393 7.834059 3.474203 10.542278 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157764 4.731227 4.782357 3.914766 4.693079 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255331 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277775 6.320282 6.464043 6.130405 6.765717 22 C 9.145647 7.396415 7.525146 7.324774 7.873889 23 C 9.144789 7.595420 7.558362 7.516197 7.905334 24 C 8.271006 6.769356 6.535611 6.570655 6.833219 25 C 7.307392 5.578876 5.286464 5.210647 5.525591 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545131 3.557045 2.528891 3.632023 3.689367 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047044 4.346427 5.135895 5.141436 30 C 4.216907 4.365985 3.844299 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077251 5.684887 5.841257 4.953400 5.698800 37 H 8.520442 6.464967 6.754700 6.299428 7.054220 38 H 9.978292 8.251530 8.485349 8.259160 8.860080 39 H 8.524731 7.239031 6.883378 7.046535 7.167071 40 H 6.771604 5.112241 4.579754 4.582270 4.737701 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227000 0.000000 21 C 4.717155 3.032716 2.500881 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850567 6.217686 5.717797 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315169 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994672 8.745350 7.059653 33 H 5.679145 7.568701 7.151862 11.172793 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365425 5.085518 4.956764 9.801682 6.065375 45 H 2.553872 3.867059 3.481349 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521951 5.053756 47 H 2.703928 4.534199 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970774 9.003456 8.954984 7.855411 6.654593 27 C 8.633053 9.528047 9.278423 8.067621 6.997957 28 C 10.019374 10.912646 10.638098 9.406815 8.363930 29 C 10.783226 11.777598 11.630051 10.452843 9.326689 30 C 10.267799 11.365238 11.381501 10.296986 9.078123 31 C 8.911553 10.035385 10.113936 9.080416 7.826877 32 H 7.815002 8.242674 7.965929 7.218452 6.735278 33 H 9.003810 9.957514 10.011647 9.117117 8.071567 34 H 5.037903 5.927019 5.773602 4.665952 3.477676 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961088 8.579661 7.317757 6.351722 42 H 11.861961 12.843972 12.667136 11.470248 10.367510 43 H 11.001596 12.151896 12.251216 11.212015 9.959662 44 H 7.011044 8.165873 8.486418 7.727042 6.498572 45 H 5.330997 6.429734 6.739303 6.040898 4.859004 46 H 6.418156 7.396986 7.259350 6.092500 4.865218 47 H 6.812561 7.961440 8.093348 7.110559 5.799015 48 H 7.820031 8.912542 8.891824 7.767228 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009742 7.080825 33 H 3.016672 3.475641 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273415 9.077515 10.450569 11.100060 10.459733 38 H 9.979004 10.546919 11.932363 12.768437 12.311772 39 H 8.082419 8.108524 9.392306 10.531096 10.517897 40 H 5.845052 6.076031 7.420165 8.429829 8.270190 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948041 4.905856 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495362 5.183615 5.218130 37 H 9.080007 8.276607 9.182609 5.566842 6.814243 38 H 10.967344 8.990281 10.795826 6.949295 8.936972 39 H 9.379731 7.272110 9.393683 4.964593 8.061615 40 H 7.076918 6.391957 7.492129 2.708624 5.603835 41 H 3.371056 5.069974 4.050953 3.173844 4.530289 42 H 3.392062 7.770667 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625828 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325226 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738256 10.000980 7.256717 5.387821 42 H 11.086178 12.184604 13.839212 11.506479 9.451135 43 H 9.709743 11.110086 13.067572 11.484919 9.192095 44 H 5.972009 7.013463 8.967369 8.253109 6.073597 45 H 4.766363 5.423522 7.242256 6.626379 4.571000 46 H 5.816785 6.864192 8.428457 6.312108 3.970609 47 H 5.434137 7.013633 8.902084 7.516015 5.117372 48 H 6.732835 8.113102 9.909843 8.021466 5.636974 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757581051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213697146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000024 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 -0.000003252 -0.000002083 2 9 -0.000000511 -0.000001512 -0.000000909 3 9 0.000002384 0.000003112 0.000001499 4 8 0.000000692 0.000000885 0.000000441 5 7 -0.000002109 0.000000753 0.000001179 6 7 -0.000002460 0.000001463 0.000001521 7 7 -0.000002944 0.000002417 0.000002295 8 7 0.000000426 -0.000001031 -0.000000782 9 7 -0.000000043 0.000001662 0.000001153 10 6 -0.000002903 0.000002401 0.000002388 11 6 -0.000002553 0.000001222 0.000001368 12 6 -0.000001408 -0.000000201 0.000000167 13 6 0.000000096 -0.000000164 -0.000000077 14 6 0.000000897 -0.000001213 -0.000001143 15 6 0.000002451 -0.000001133 -0.000001402 16 6 0.000000450 -0.000001809 -0.000001171 17 6 -0.000000387 -0.000002902 -0.000001789 18 6 -0.000000053 -0.000001580 -0.000001112 19 6 -0.000000052 0.000001143 0.000000772 20 6 -0.000000098 -0.000000884 -0.000000687 21 6 -0.000000866 -0.000001447 -0.000000652 22 6 -0.000000973 -0.000000711 -0.000000253 23 6 0.000000019 0.000000387 0.000000304 24 6 0.000000743 0.000000953 0.000000424 25 6 0.000000751 0.000000297 -0.000000044 26 6 0.000000649 0.000000332 0.000000062 27 6 0.000001282 0.000001528 0.000000760 28 6 0.000001692 0.000001999 0.000000799 29 6 0.000001300 0.000001226 0.000000528 30 6 0.000000573 0.000000044 -0.000000069 31 6 0.000000344 -0.000000374 -0.000000428 32 1 -0.000003177 0.000003184 0.000002949 33 1 -0.000002336 0.000000916 0.000001191 34 1 0.000000573 0.000000531 0.000000109 35 1 0.000000442 -0.000002036 -0.000001450 36 1 -0.000000873 -0.000003539 -0.000002174 37 1 -0.000001519 -0.000002346 -0.000001166 38 1 -0.000001502 -0.000001148 -0.000000383 39 1 0.000001376 0.000001875 0.000000893 40 1 0.000001370 0.000000659 0.000000127 41 1 0.000001635 0.000002131 0.000001038 42 1 0.000001621 0.000001596 0.000000661 43 1 0.000000306 -0.000000568 -0.000000441 44 1 -0.000001908 -0.000001076 -0.000000151 45 1 -0.000001821 -0.000000726 -0.000000061 46 1 0.000002950 -0.000000333 -0.000000942 47 1 0.000002968 -0.000001909 -0.000002011 48 1 0.000002844 -0.000000822 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000038 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.23D-11 DEPred=-1.12D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.02016865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.114774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478431 12.094210 4.228377 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360346 8.967735 25 6 0 1.298028 5.921803 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832318 12.479272 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985534 6.858380 10.482487 38 1 0 0.698627 5.841814 11.965730 39 1 0 3.168216 4.945573 8.554077 40 1 0 1.458407 5.944579 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900387 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052530 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538520 7.058374 25 C 4.973173 7.935831 8.919422 4.408845 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558663 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783312 37 H 4.427794 8.671798 11.301127 6.508285 7.186918 38 H 6.778389 10.746541 12.590845 7.903402 8.684973 39 H 7.116041 9.694847 9.675304 5.733479 7.398491 40 H 4.910520 7.321660 7.927360 3.573644 5.574309 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428040 8.687605 3.724288 4.831489 7.607553 22 C 7.140845 9.393416 4.867669 3.508739 8.206829 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278070 8.416201 4.238681 3.510313 7.233312 25 C 5.461814 7.628892 2.857959 4.833288 6.554335 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274469 7.189313 13.820898 6.123904 30 C 5.844866 5.255019 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721187 8.143068 37 H 6.789354 9.014181 4.065526 5.637403 8.000892 38 H 7.960791 10.200344 5.828472 3.488161 8.998030 39 H 6.553276 8.562944 4.881167 3.491555 7.378191 40 H 5.082689 7.124953 2.510173 5.649857 6.142121 41 H 4.087128 4.311839 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259906 3.972064 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329352 4.228260 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270972 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520500 6.465013 6.754728 6.299437 7.054214 38 H 9.978336 8.251562 8.485369 8.259167 8.860077 39 H 8.524674 7.238997 6.883358 7.046531 7.167082 40 H 6.771540 5.112198 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059652 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954986 7.855400 6.654581 27 C 8.633068 9.528060 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783241 11.777612 11.630053 10.452832 9.326676 30 C 10.267815 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815036 8.242703 7.965922 7.218406 6.735233 33 H 9.003841 9.957539 10.011645 9.117087 8.071536 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251219 11.212005 9.959652 44 H 7.011068 8.165893 8.486419 7.727024 6.498553 45 H 5.331025 6.429755 6.739304 6.040878 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961430 8.093349 7.110571 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475631 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450595 11.100087 10.459760 38 H 9.979024 10.546939 11.932384 12.768459 12.311794 39 H 8.082398 8.108501 9.392283 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750096 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080034 8.276671 9.182665 5.566866 6.814253 38 H 10.967365 8.990333 10.795868 6.949314 8.936979 39 H 9.379711 7.272032 9.393631 4.964574 8.061609 40 H 7.076895 6.391878 7.492071 2.708589 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256692 5.387789 42 H 11.086179 12.184631 13.839234 11.506456 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192072 44 H 5.972019 7.013506 8.967399 8.253077 6.073559 45 H 4.766375 5.423571 7.242289 6.626343 4.570954 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013613 8.902068 7.516034 5.117397 48 H 6.732830 8.113100 9.909842 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755150371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211266592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000146 -0.000003308 -0.000002156 2 9 -0.000000417 -0.000001553 -0.000000904 3 9 0.000002373 0.000003132 0.000001486 4 8 0.000000715 0.000000836 0.000000358 5 7 -0.000002258 0.000000771 0.000000872 6 7 -0.000002289 0.000001458 0.000001713 7 7 -0.000003005 0.000002276 0.000002375 8 7 0.000000477 -0.000000983 -0.000000791 9 7 -0.000000098 0.000001722 0.000001097 10 6 -0.000002843 0.000002521 0.000002227 11 6 -0.000002307 0.000001443 0.000001588 12 6 -0.000001604 -0.000000540 0.000000091 13 6 0.000000245 -0.000000048 -0.000000133 14 6 0.000000796 -0.000001388 -0.000001015 15 6 0.000002536 -0.000001040 -0.000001294 16 6 0.000000272 -0.000001661 -0.000001377 17 6 -0.000000511 -0.000002829 -0.000001824 18 6 -0.000000066 -0.000001668 -0.000000947 19 6 0.000000164 0.000000970 0.000000959 20 6 -0.000000036 -0.000000945 -0.000000518 21 6 -0.000000887 -0.000001363 -0.000000838 22 6 -0.000000915 -0.000000708 -0.000000264 23 6 -0.000000204 0.000000518 0.000000246 24 6 0.000000751 0.000000937 0.000000299 25 6 0.000000677 0.000000261 0.000000023 26 6 0.000000574 0.000000374 0.000000110 27 6 0.000001405 0.000001563 0.000000627 28 6 0.000001665 0.000001942 0.000000977 29 6 0.000001359 0.000001244 0.000000470 30 6 0.000000635 0.000000048 -0.000000176 31 6 0.000000163 -0.000000356 -0.000000208 32 1 -0.000003236 0.000003190 0.000002909 33 1 -0.000002377 0.000000875 0.000001193 34 1 0.000000586 0.000000470 0.000000273 35 1 0.000000402 -0.000002006 -0.000001457 36 1 -0.000000786 -0.000003569 -0.000002170 37 1 -0.000001500 -0.000002289 -0.000001166 38 1 -0.000001471 -0.000001120 -0.000000348 39 1 0.000001381 0.000001815 0.000000908 40 1 0.000001352 0.000000637 0.000000069 41 1 0.000001611 0.000002151 0.000001016 42 1 0.000001603 0.000001601 0.000000672 43 1 0.000000287 -0.000000561 -0.000000458 44 1 -0.000001946 -0.000001004 -0.000000280 45 1 -0.000001829 -0.000000716 0.000000026 46 1 0.000002911 -0.000000343 -0.000000965 47 1 0.000002942 -0.000001937 -0.000002029 48 1 0.000002847 -0.000000822 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001479 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 0.000000049 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= 1.00D-11 DEPred=-1.11D-11 R=-8.97D-01 Trust test=-8.97D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.48345244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.586120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700014 2 9 0 -2.025400 10.793228 2.825092 3 9 0 2.451679 9.492868 0.044071 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086016 11.149279 5.102097 6 7 0 2.097034 10.862113 5.947818 7 7 0 2.723916 12.460374 4.473074 8 7 0 -0.528070 7.361679 6.474253 9 7 0 3.815123 4.275747 11.919160 10 6 0 3.051915 11.675321 5.531694 11 6 0 1.478413 12.094222 4.228387 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317734 4.367624 15 6 0 -1.372934 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201394 7.295555 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747214 11.215790 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088959 6.423725 10.051641 22 6 0 0.858305 5.861500 10.892578 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254640 5.360294 8.967727 25 6 0 1.298005 5.921754 8.135584 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196462 9.331183 2.025189 28 6 0 1.340241 9.811715 0.731410 29 6 0 0.380234 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449550 2.143188 32 1 0 4.018648 11.706879 6.015550 33 1 0 0.832294 12.479285 3.452400 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950288 4.120624 36 1 0 -2.739345 7.102449 8.975455 37 1 0 -0.985490 6.858466 10.482491 38 1 0 0.698669 5.841894 11.965736 39 1 0 3.168173 4.945483 8.554065 40 1 0 1.458366 5.944497 7.063043 41 1 0 1.968581 8.716738 2.471416 42 1 0 0.527765 10.969070 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058741 4.865904 45 1 0 -0.284885 10.075108 6.172403 46 1 0 -0.491633 6.482791 3.646402 47 1 0 -2.267362 6.486076 3.597055 48 1 0 -1.343678 7.408170 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886195 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409634 3.872006 5.494757 2.820821 0.000000 6 N 5.900379 5.172101 6.070818 3.049360 1.349025 7 N 7.599708 5.296341 5.338190 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042049 8.930290 10.058122 10 C 7.183431 5.820904 5.936109 3.981189 2.079912 11 C 6.562083 3.992309 5.022229 3.733605 1.345459 12 C 4.052518 3.007925 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744955 3.805656 5.650542 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864741 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692534 5.971658 21 C 4.701472 8.664028 10.771533 6.005356 6.943300 22 C 6.076017 9.885445 11.550574 6.884253 7.844879 23 C 6.760731 10.151467 11.126322 6.686702 7.898275 24 C 6.290504 9.250270 9.836088 5.538534 7.058409 25 C 4.973169 7.935843 8.919439 4.408863 6.047644 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577839 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921909 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634040 32 H 7.972914 6.895238 6.558643 4.701457 3.121802 33 H 6.741795 3.376792 4.812255 4.220656 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008384 6.783298 37 H 4.427796 8.671766 11.301097 6.508254 7.186853 38 H 6.778391 10.746517 12.590820 7.903378 8.684925 39 H 7.116038 9.694868 9.675333 5.733507 7.398551 40 H 4.910514 7.321684 7.927394 3.573685 5.574381 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116277 2.312026 6.117376 3.363946 2.073312 45 H 3.467043 3.840518 6.736782 2.723480 2.044203 46 H 4.223236 4.648318 5.540797 2.597672 5.136549 47 H 3.519802 4.382468 6.628260 3.930017 5.937656 48 H 4.645540 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054776 11.118590 7.617959 0.000000 10 C 1.321463 1.358149 5.684384 9.804892 0.000000 11 C 2.203912 1.321067 5.609531 11.213240 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701330 6.828678 3.158155 10.330156 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986564 2.304866 7.760595 7.291191 18 C 5.179644 7.298703 1.376074 6.856900 6.481156 19 C 8.123499 10.249068 6.472281 1.163106 8.961517 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428002 8.687566 3.724283 4.831489 7.607514 22 C 7.140814 9.393384 4.867665 3.508739 8.206797 23 C 7.074992 9.270482 5.075587 2.592414 8.036630 24 C 6.278113 8.416250 4.238683 3.510313 7.233363 25 C 5.461860 7.628941 2.857963 4.833288 6.554386 26 C 3.973120 4.237704 4.397291 11.261237 4.555876 27 C 4.306019 4.256417 5.162085 11.415142 4.607957 28 C 5.374662 4.788528 6.517170 12.725476 5.426379 29 C 6.075599 5.274461 7.189314 13.820896 6.123892 30 C 5.844857 5.255013 6.664907 13.702741 6.084057 31 C 4.863499 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305856 9.492932 1.081520 33 H 3.231397 2.149503 6.096891 12.160646 3.145877 34 H 3.215207 4.952793 1.886204 8.089020 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833171 8.878402 3.348575 7.721184 8.143055 37 H 6.789285 9.014108 4.065517 5.637405 8.000820 38 H 7.960738 10.200288 5.828467 3.488161 8.997974 39 H 6.553349 8.563028 4.881171 3.491554 7.378277 40 H 5.082772 7.125041 2.510181 5.649858 6.142213 41 H 4.087115 4.311841 4.908376 10.601508 4.392281 42 H 7.013992 5.981904 8.265831 14.819537 6.933730 43 H 6.649467 5.951436 7.426411 14.619587 6.870470 44 H 3.259907 3.972061 4.056102 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837736 2.961505 9.584243 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678920 48 H 6.031907 6.810615 4.159307 11.274600 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157762 4.731225 4.782357 3.914766 4.693080 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255334 8.881938 8.854905 8.891193 9.230865 20 C 7.302619 5.296234 5.227619 4.916968 5.465815 21 C 8.277770 6.320278 6.464040 6.130404 6.765718 22 C 9.145643 7.396412 7.525144 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271013 6.769360 6.535614 6.570655 6.833217 25 C 7.307399 5.578881 5.286467 5.210648 5.525589 26 C 3.187489 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700329 29 C 4.499369 5.047044 4.346427 5.135895 5.141438 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332346 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077248 5.684885 5.841256 4.953400 5.698801 37 H 8.520432 6.464959 6.754695 6.299426 7.054221 38 H 9.978285 8.251524 8.485346 8.259159 8.860081 39 H 8.524743 7.239038 6.883382 7.046536 7.167068 40 H 6.771617 5.112250 4.579759 4.582271 4.737697 41 H 3.838569 3.799111 2.721611 3.875428 3.839138 42 H 5.323753 6.092042 5.430716 6.189911 6.113295 43 H 4.887064 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531578 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574168 11.411024 7.713872 32 H 6.739376 7.894302 6.994673 8.745355 7.059655 33 H 5.679145 7.568699 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747360 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594613 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848276 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365424 5.085515 4.956762 9.801683 6.065374 45 H 2.553871 3.867056 3.481348 8.045471 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703929 4.534201 4.422471 9.434043 5.598217 48 H 3.435145 5.727670 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970771 9.003453 8.954983 7.855413 6.654596 27 C 8.633050 9.528045 9.278423 8.067623 6.997960 28 C 10.019372 10.912644 10.638097 9.406817 8.363933 29 C 10.783223 11.777595 11.630051 10.452845 9.326691 30 C 10.267796 11.365236 11.381501 10.296988 9.078125 31 C 8.911550 10.035383 10.113936 9.080418 7.826879 32 H 7.814997 8.242671 7.965933 7.218464 6.735289 33 H 9.003805 9.957510 10.011649 9.117124 8.071574 34 H 5.037900 5.927016 5.773602 4.665954 3.477679 35 H 6.797525 8.063910 8.384375 7.524872 6.151458 36 H 2.939964 4.261267 5.278518 5.289145 4.289477 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182371 8.961086 8.579661 7.317760 6.351724 42 H 11.861959 12.843970 12.667136 11.470250 10.367512 43 H 11.001594 12.151894 12.251216 11.212017 9.959664 44 H 7.011039 8.165870 8.486418 7.727046 6.498576 45 H 5.330992 6.429730 6.739304 6.040903 4.859009 46 H 6.418156 7.396986 7.259349 6.092497 4.865215 47 H 6.812563 7.961441 8.093347 7.110556 5.799012 48 H 7.820031 8.912542 8.891823 7.767226 6.490854 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434303 6.219940 7.009738 7.080822 33 H 3.016673 3.475643 3.844181 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292408 9.588923 10.018008 9.196482 37 H 8.273410 9.077510 10.450564 11.100055 10.459728 38 H 9.979000 10.546915 11.932359 12.768433 12.311769 39 H 8.082423 8.108529 9.392310 10.531101 10.517901 40 H 5.845057 6.076036 7.420170 8.429834 8.270194 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330424 3.686642 4.789016 5.494772 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437568 48 H 2.665611 3.207455 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905858 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826252 8.696683 8.495359 5.183614 5.218130 37 H 9.080002 8.276597 9.182599 5.566838 6.814241 38 H 10.967341 8.990274 10.795819 6.949292 8.936972 39 H 9.379734 7.272128 9.393695 4.964597 8.061616 40 H 7.076923 6.391975 7.492141 2.708631 5.603836 41 H 3.371056 5.069971 4.050955 3.173845 4.530289 42 H 3.392062 7.770662 4.605270 6.933632 6.069757 43 H 2.137511 7.887321 3.957579 6.553601 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051993 46 H 4.262060 7.297026 6.143969 2.625828 3.063587 47 H 4.436294 8.521727 6.748877 3.875791 2.519323 48 H 3.083328 7.767552 5.618463 3.725682 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325230 0.000000 38 H 4.727655 2.463702 0.000000 39 H 6.303082 4.962988 4.305985 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738251 10.000976 7.256721 5.387827 42 H 11.086177 12.184600 13.839208 11.506483 9.451139 43 H 9.709742 11.110081 13.067569 11.484923 9.192099 44 H 5.972006 7.013455 8.967363 8.253115 6.073604 45 H 4.766360 5.423513 7.242250 6.626386 4.571009 46 H 5.816786 6.864193 8.428457 6.312104 3.970604 47 H 5.434140 7.013637 8.902086 7.516011 5.117366 48 H 6.732837 8.113102 9.909843 8.021463 5.636971 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540989 7.162561 6.063694 1.773792 0.000000 46 H 3.524736 6.459291 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192654 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757550588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213666646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2351 1268. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000389 -0.000003234 -0.000002085 2 9 -0.000000509 -0.000001512 -0.000000909 3 9 0.000002389 0.000003109 0.000001496 4 8 0.000000686 0.000000887 0.000000461 5 7 -0.000002047 0.000000764 0.000001218 6 7 -0.000002509 0.000001489 0.000001470 7 7 -0.000002919 0.000002470 0.000002260 8 7 0.000000403 -0.000001035 -0.000000754 9 7 -0.000000025 0.000001649 0.000001170 10 6 -0.000002912 0.000002334 0.000002451 11 6 -0.000002646 0.000001157 0.000001354 12 6 -0.000001373 -0.000000149 0.000000174 13 6 0.000000081 -0.000000162 -0.000000082 14 6 0.000000905 -0.000001195 -0.000001162 15 6 0.000002447 -0.000001145 -0.000001415 16 6 0.000000498 -0.000001839 -0.000001128 17 6 -0.000000354 -0.000002914 -0.000001783 18 6 -0.000000019 -0.000001572 -0.000001174 19 6 -0.000000193 0.000001229 0.000000649 20 6 -0.000000093 -0.000000882 -0.000000702 21 6 -0.000000838 -0.000001466 -0.000000652 22 6 -0.000000898 -0.000000751 -0.000000270 23 6 0.000000049 0.000000372 0.000000310 24 6 0.000000734 0.000000949 0.000000522 25 6 0.000000752 0.000000299 -0.000000017 26 6 0.000000656 0.000000327 0.000000047 27 6 0.000001255 0.000001528 0.000000785 28 6 0.000001700 0.000001997 0.000000791 29 6 0.000001296 0.000001227 0.000000527 30 6 0.000000558 0.000000046 -0.000000053 31 6 0.000000365 -0.000000389 -0.000000433 32 1 -0.000003156 0.000003189 0.000002956 33 1 -0.000002327 0.000000925 0.000001190 34 1 0.000000575 0.000000534 0.000000090 35 1 0.000000444 -0.000002039 -0.000001450 36 1 -0.000000892 -0.000003536 -0.000002165 37 1 -0.000001529 -0.000002349 -0.000001159 38 1 -0.000001504 -0.000001151 -0.000000403 39 1 0.000001359 0.000001890 0.000000900 40 1 0.000001375 0.000000660 0.000000138 41 1 0.000001633 0.000002132 0.000001035 42 1 0.000001623 0.000001597 0.000000655 43 1 0.000000306 -0.000000567 -0.000000441 44 1 -0.000001903 -0.000001088 -0.000000135 45 1 -0.000001816 -0.000000725 -0.000000084 46 1 0.000002948 -0.000000330 -0.000000941 47 1 0.000002969 -0.000001907 -0.000002009 48 1 0.000002843 -0.000000823 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000049 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= -4.55D-11 DEPred=-1.59D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.86224866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000029 0.000004 NO Predicted change in Energy=-1.778035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048678 8.394977 4.494279 5 7 0 1.086026 11.149279 5.102095 6 7 0 2.097040 10.862113 5.947822 7 7 0 2.723937 12.460355 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478433 12.094209 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861454 10.892575 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254666 5.360348 8.967736 25 6 0 1.298029 5.921806 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832320 12.479271 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985536 6.858375 10.482487 38 1 0 0.698625 5.841809 11.965730 39 1 0 3.168219 4.945577 8.554077 40 1 0 1.458410 5.944584 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969056 -0.887542 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491641 6.482800 3.646401 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494766 2.820818 0.000000 6 N 5.900387 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930293 10.058118 10 C 7.183441 5.820906 5.936126 3.981184 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791909 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744948 3.805657 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005377 6.943339 22 C 6.076017 9.885461 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058372 25 C 4.973173 7.935830 8.919421 4.408844 6.047605 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845134 3.620721 2.354894 4.943828 5.055463 30 C 6.921913 2.347262 3.613300 4.794861 4.640921 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558665 4.701455 3.121802 33 H 6.741812 3.376793 4.812244 4.220641 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671800 11.301129 6.508287 7.186922 38 H 6.778389 10.746542 12.590847 7.903403 8.684976 39 H 7.116041 9.694846 9.675303 5.733478 7.398488 40 H 4.910521 7.321658 7.927358 3.573642 5.574305 41 H 6.562863 4.515394 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379232 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540782 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428043 8.687607 3.724288 4.831489 7.607555 22 C 7.140847 9.393418 4.867669 3.508739 8.206831 23 C 7.074988 9.270473 5.075589 2.592414 8.036621 24 C 6.278068 8.416198 4.238681 3.510314 7.233309 25 C 5.461812 7.628889 2.857959 4.833288 6.554332 26 C 3.973128 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607967 28 C 5.374678 4.788534 6.517169 12.725479 5.426394 29 C 6.075613 5.274469 7.189313 13.820898 6.123906 30 C 5.844866 5.255019 6.664907 13.702744 6.084067 31 C 4.863506 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952782 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789357 9.014185 4.065526 5.637403 8.000896 38 H 7.960794 10.200347 5.828472 3.488161 8.998034 39 H 6.553272 8.562940 4.881167 3.491555 7.378186 40 H 5.082684 7.124948 2.510173 5.649857 6.142116 41 H 4.087129 4.311839 4.908374 10.601511 4.392291 42 H 7.014006 5.981914 8.265830 14.819540 6.933745 43 H 6.649475 5.951444 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136074 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563031 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916969 5.465817 21 C 8.277809 6.320310 6.464060 6.130411 6.765715 22 C 9.145675 7.396438 7.525161 7.324779 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905338 24 C 8.270970 6.769336 6.535600 6.570653 6.833228 25 C 7.307355 5.578853 5.286450 5.210644 5.525600 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520504 6.465016 6.754729 6.299438 7.054214 38 H 9.978339 8.251565 8.485371 8.259167 8.860077 39 H 8.524670 7.238995 6.883357 7.046531 7.167083 40 H 6.771536 5.112195 4.579723 4.582264 4.737717 41 H 3.838562 3.799114 2.721611 3.875424 3.839130 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976493 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151868 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521959 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855400 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997942 28 C 10.019390 10.912661 10.638100 9.406802 8.363916 29 C 10.783242 11.777613 11.630054 10.452831 9.326675 30 C 10.267816 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815038 8.242705 7.965921 7.218403 6.735230 33 H 9.003843 9.957541 10.011645 9.117085 8.071534 34 H 5.037919 5.927033 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667139 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165894 8.486419 7.727022 6.498551 45 H 5.331027 6.429757 6.739304 6.040876 4.858979 46 H 6.418154 7.396987 7.259357 6.092513 4.865231 47 H 6.812547 7.961429 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009755 7.080834 33 H 3.016663 3.475630 3.844170 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077543 10.450597 11.100088 10.459762 38 H 9.979026 10.546941 11.932386 12.768460 12.311795 39 H 8.082397 8.108500 9.392282 10.531073 10.517875 40 H 5.845024 6.075999 7.420135 8.429801 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330418 3.686631 4.789003 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495378 5.183618 5.218129 37 H 9.080036 8.276675 9.182669 5.566868 6.814254 38 H 10.967366 8.990336 10.795871 6.949315 8.936979 39 H 9.379710 7.272027 9.393627 4.964572 8.061608 40 H 7.076893 6.391872 7.492067 2.708587 5.603827 41 H 3.371056 5.069984 4.050941 3.173843 4.530286 42 H 3.392062 7.770681 4.605265 6.933631 6.069755 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748871 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738282 10.001002 7.256691 5.387787 42 H 11.086179 12.184633 13.839236 11.506455 9.451107 43 H 9.709747 11.110115 13.067595 11.484898 9.192071 44 H 5.972019 7.013509 8.967402 8.253075 6.073556 45 H 4.766375 5.423574 7.242292 6.626341 4.570951 46 H 5.816782 6.864187 8.428455 6.312125 3.970631 47 H 5.434126 7.013611 8.902067 7.516035 5.117398 48 H 6.732829 8.113100 9.909842 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754960964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211077192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000031 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1628 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3027 2458. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000177 -0.000003298 -0.000002183 2 9 -0.000000385 -0.000001560 -0.000000921 3 9 0.000002385 0.000003128 0.000001473 4 8 0.000000700 0.000000837 0.000000348 5 7 -0.000002155 0.000000784 0.000000881 6 7 -0.000002345 0.000001505 0.000001625 7 7 -0.000002954 0.000002364 0.000002281 8 7 0.000000400 -0.000000973 -0.000000732 9 7 -0.000000071 0.000001708 0.000001121 10 6 -0.000002869 0.000002416 0.000002349 11 6 -0.000002420 0.000001366 0.000001652 12 6 -0.000001605 -0.000000546 0.000000090 13 6 0.000000278 0.000000004 -0.000000148 14 6 0.000000769 -0.000001414 -0.000001008 15 6 0.000002555 -0.000001033 -0.000001284 16 6 0.000000345 -0.000001675 -0.000001360 17 6 -0.000000484 -0.000002842 -0.000001803 18 6 -0.000000019 -0.000001654 -0.000001040 19 6 0.000000030 0.000001045 0.000000839 20 6 -0.000000046 -0.000000948 -0.000000517 21 6 -0.000000868 -0.000001371 -0.000000820 22 6 -0.000000819 -0.000000754 -0.000000288 23 6 -0.000000178 0.000000505 0.000000292 24 6 0.000000736 0.000000940 0.000000368 25 6 0.000000704 0.000000237 0.000000045 26 6 0.000000570 0.000000377 0.000000110 27 6 0.000001399 0.000001565 0.000000634 28 6 0.000001661 0.000001928 0.000001010 29 6 0.000001359 0.000001254 0.000000449 30 6 0.000000630 0.000000050 -0.000000173 31 6 0.000000140 -0.000000360 -0.000000161 32 1 -0.000003213 0.000003210 0.000002899 33 1 -0.000002358 0.000000877 0.000001192 34 1 0.000000589 0.000000465 0.000000287 35 1 0.000000395 -0.000002003 -0.000001459 36 1 -0.000000791 -0.000003578 -0.000002157 37 1 -0.000001522 -0.000002290 -0.000001167 38 1 -0.000001487 -0.000001126 -0.000000378 39 1 0.000001363 0.000001840 0.000000910 40 1 0.000001352 0.000000653 0.000000067 41 1 0.000001608 0.000002154 0.000001008 42 1 0.000001601 0.000001601 0.000000669 43 1 0.000000287 -0.000000560 -0.000000462 44 1 -0.000001941 -0.000001011 -0.000000289 45 1 -0.000001832 -0.000000712 0.000000019 46 1 0.000002900 -0.000000340 -0.000000969 47 1 0.000002936 -0.000001943 -0.000002030 48 1 0.000002846 -0.000000824 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000036 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= -1.55D-11 DEPred=-1.78D-11 R= 8.70D-01 Trust test= 8.70D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.25647059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000019 0.000004 NO Predicted change in Energy=-7.721697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825094 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097036 10.862112 5.947820 7 7 0 2.723924 12.460367 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815123 4.275751 11.919162 10 6 0 3.051920 11.675317 5.531694 11 6 0 1.478420 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372937 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088968 6.423708 10.051640 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921773 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018653 11.706874 6.015551 33 1 0 0.832304 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985506 6.858434 10.482489 38 1 0 0.698653 5.841865 11.965734 39 1 0 3.168189 4.945516 8.554070 40 1 0 1.458382 5.944527 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527761 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428219 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058120 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562089 3.992309 5.022230 3.733601 1.345459 12 C 4.052523 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946846 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701472 8.664033 10.771540 6.005363 6.943313 22 C 6.076017 9.885450 11.550581 6.884259 7.844890 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538529 7.058396 25 C 4.973171 7.935838 8.919433 4.408856 6.047630 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558652 4.701456 3.121802 33 H 6.741802 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783304 37 H 4.427795 8.671777 11.301109 6.508265 7.186877 38 H 6.778390 10.746525 12.590830 7.903387 8.684942 39 H 7.116039 9.694860 9.675323 5.733497 7.398528 40 H 4.910516 7.321675 7.927382 3.573670 5.574354 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116283 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519797 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054772 11.118585 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609529 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158156 10.330159 6.702249 16 C 4.694709 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123496 10.249063 6.472282 1.163106 8.961512 20 C 5.543227 7.773825 2.454793 5.390105 6.759356 21 C 6.428016 8.687580 3.724285 4.831489 7.607528 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074990 9.270479 5.075588 2.592414 8.036626 24 C 6.278097 8.416231 4.238682 3.510313 7.233344 25 C 5.461842 7.628923 2.857961 4.833288 6.554366 26 C 3.973123 4.237704 4.397291 11.261238 4.555878 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374668 4.788531 6.517170 12.725477 5.426385 29 C 6.075604 5.274465 7.189313 13.820897 6.123897 30 C 5.844860 5.255015 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305853 9.492925 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320769 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878408 3.348575 7.721185 8.143061 37 H 6.789310 9.014135 4.065520 5.637404 8.000846 38 H 7.960757 10.200309 5.828468 3.488161 8.997994 39 H 6.553321 8.562996 4.881170 3.491554 7.378244 40 H 5.082741 7.125008 2.510178 5.649857 6.142179 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981908 8.265830 14.819539 6.933736 43 H 6.649469 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961507 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255331 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227620 4.916969 5.465816 21 C 8.277783 6.320288 6.464047 6.130406 6.765717 22 C 9.145654 7.396420 7.525150 7.324776 7.873888 23 C 9.144789 7.595420 7.558363 7.516197 7.905335 24 C 8.270998 6.769351 6.535609 6.570654 6.833221 25 C 7.307384 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953399 5.698798 37 H 8.520457 6.464979 6.754707 6.299430 7.054218 38 H 9.978303 8.251538 8.485354 8.259162 8.860080 39 H 8.524717 7.239023 6.883373 7.046534 7.167074 40 H 6.771588 5.112230 4.579746 4.582269 4.737705 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745349 7.059653 33 H 5.679145 7.568705 7.151864 11.172793 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085520 4.956765 9.801682 6.065375 45 H 2.553872 3.867062 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053757 47 H 2.703927 4.534196 4.422470 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855409 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912650 10.638099 9.406812 8.363927 29 C 10.783230 11.777601 11.630052 10.452840 9.326686 30 C 10.267803 11.365242 11.381502 10.296984 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815011 8.242682 7.965928 7.218442 6.735267 33 H 9.003818 9.957520 10.011647 9.117110 8.071560 34 H 5.037907 5.927022 5.773603 4.665949 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579662 7.317755 6.351718 42 H 11.861965 12.843976 12.667137 11.470246 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011049 8.165878 8.486418 7.727037 6.498567 45 H 5.331004 6.429739 6.739303 6.040893 4.858998 46 H 6.418156 7.396986 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434309 6.219948 7.009745 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932368 12.768443 12.311778 39 H 8.082414 8.108519 9.392301 10.531091 10.517892 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495366 5.183616 5.218130 37 H 9.080013 8.276624 9.182623 5.566848 6.814245 38 H 10.967349 8.990295 10.795837 6.949300 8.936974 39 H 9.379726 7.272092 9.393671 4.964588 8.061613 40 H 7.076912 6.391938 7.492115 2.708615 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770670 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000985 7.256711 5.387814 42 H 11.086178 12.184611 13.839218 11.506474 9.451129 43 H 9.709744 11.110093 13.067577 11.484915 9.192089 44 H 5.972011 7.013474 8.967376 8.253101 6.073587 45 H 4.766366 5.423534 7.242265 6.626370 4.570988 46 H 5.816784 6.864190 8.428456 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516021 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756651584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212767717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000021 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2029 58. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000295 -0.000003274 -0.000002067 2 9 -0.000000521 -0.000001510 -0.000000903 3 9 0.000002376 0.000003118 0.000001500 4 8 0.000000684 0.000000873 0.000000420 5 7 -0.000002161 0.000000700 0.000001167 6 7 -0.000002426 0.000001463 0.000001536 7 7 -0.000002915 0.000002369 0.000002365 8 7 0.000000469 -0.000001023 -0.000000846 9 7 -0.000000074 0.000001685 0.000001125 10 6 -0.000002903 0.000002457 0.000002324 11 6 -0.000002493 0.000001275 0.000001396 12 6 -0.000001433 -0.000000256 0.000000172 13 6 0.000000139 -0.000000148 -0.000000073 14 6 0.000000882 -0.000001251 -0.000001126 15 6 0.000002469 -0.000001107 -0.000001378 16 6 0.000000438 -0.000001785 -0.000001191 17 6 -0.000000507 -0.000002875 -0.000001776 18 6 -0.000000072 -0.000001568 -0.000001124 19 6 -0.000000113 0.000001173 0.000000716 20 6 -0.000000065 -0.000000911 -0.000000612 21 6 -0.000000882 -0.000001436 -0.000000637 22 6 -0.000000867 -0.000000765 -0.000000294 23 6 0.000000025 0.000000385 0.000000328 24 6 0.000000754 0.000000941 0.000000531 25 6 0.000000780 0.000000278 -0.000000060 26 6 0.000000627 0.000000346 0.000000081 27 6 0.000001301 0.000001534 0.000000736 28 6 0.000001695 0.000001993 0.000000811 29 6 0.000001292 0.000001233 0.000000534 30 6 0.000000593 0.000000038 -0.000000087 31 6 0.000000352 -0.000000374 -0.000000427 32 1 -0.000003203 0.000003181 0.000002938 33 1 -0.000002371 0.000000918 0.000001158 34 1 0.000000566 0.000000535 0.000000128 35 1 0.000000435 -0.000002034 -0.000001449 36 1 -0.000000853 -0.000003546 -0.000002174 37 1 -0.000001517 -0.000002334 -0.000001172 38 1 -0.000001504 -0.000001139 -0.000000388 39 1 0.000001362 0.000001874 0.000000891 40 1 0.000001361 0.000000660 0.000000105 41 1 0.000001635 0.000002131 0.000001040 42 1 0.000001619 0.000001595 0.000000665 43 1 0.000000306 -0.000000569 -0.000000442 44 1 -0.000001913 -0.000001057 -0.000000175 45 1 -0.000001820 -0.000000715 -0.000000048 46 1 0.000002942 -0.000000334 -0.000000946 47 1 0.000002962 -0.000001916 -0.000002015 48 1 0.000002844 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000031 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 5.14D-11 DEPred=-7.72D-12 R=-6.65D+00 Trust test=-6.65D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.77496344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.100095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815126 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478432 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858283 5.861457 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967735 25 6 0 1.298027 5.921803 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015552 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985533 6.858381 10.482487 38 1 0 0.698628 5.841815 11.965730 39 1 0 3.168216 4.945572 8.554076 40 1 0 1.458407 5.944579 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646400 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538520 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558663 4.701455 3.121802 33 H 6.741812 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301127 6.508285 7.186917 38 H 6.778389 10.746540 12.590845 7.903401 8.684972 39 H 7.116041 9.694847 9.675304 5.733480 7.398491 40 H 4.910520 7.321660 7.927360 3.573644 5.574310 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123491 10.249055 6.472282 1.163106 8.961504 20 C 5.543227 7.773824 2.454793 5.390106 6.759355 21 C 6.428039 8.687603 3.724288 4.831489 7.607552 22 C 7.140844 9.393415 4.867669 3.508739 8.206828 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278070 8.416200 4.238681 3.510313 7.233311 25 C 5.461814 7.628892 2.857959 4.833288 6.554334 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415144 4.607967 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789352 9.014179 4.065525 5.637403 8.000890 38 H 7.960789 10.200343 5.828472 3.488161 8.998028 39 H 6.553276 8.562944 4.881167 3.491555 7.378191 40 H 5.082689 7.124953 2.510173 5.649857 6.142122 41 H 4.087128 4.311839 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259906 3.972064 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464059 6.130410 6.765715 22 C 9.145672 7.396436 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270972 6.769337 6.535601 6.570653 6.833227 25 C 7.307357 5.578855 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520499 6.465012 6.754727 6.299437 7.054215 38 H 9.978335 8.251562 8.485369 8.259167 8.860077 39 H 8.524674 7.238997 6.883358 7.046531 7.167082 40 H 6.771540 5.112198 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745339 7.059651 33 H 5.679146 7.568714 7.151867 11.172788 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598215 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855400 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242702 7.965920 7.218406 6.735232 33 H 9.003840 9.957538 10.011644 9.117086 8.071536 34 H 5.037918 5.927031 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251218 11.212005 9.959652 44 H 7.011068 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016664 3.475631 3.844171 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932384 12.768458 12.311793 39 H 8.082399 8.108501 9.392283 10.531075 10.517877 40 H 5.845026 6.076001 7.420137 8.429803 8.270166 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495377 5.183618 5.218129 37 H 9.080034 8.276669 9.182664 5.566866 6.814253 38 H 10.967365 8.990331 10.795867 6.949313 8.936979 39 H 9.379711 7.272032 9.393631 4.964574 8.061609 40 H 7.076895 6.391878 7.492071 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605266 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256692 5.387789 42 H 11.086179 12.184631 13.839234 11.506457 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972020 7.013506 8.967399 8.253077 6.073559 45 H 4.766375 5.423570 7.242289 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013614 8.902069 7.516035 5.117397 48 H 6.732830 8.113100 9.909843 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755177649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211293869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3099 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000188 -0.000003294 -0.000002165 2 9 -0.000000418 -0.000001552 -0.000000906 3 9 0.000002380 0.000003129 0.000001483 4 8 0.000000698 0.000000839 0.000000372 5 7 -0.000002158 0.000000767 0.000000930 6 7 -0.000002363 0.000001488 0.000001635 7 7 -0.000002970 0.000002340 0.000002334 8 7 0.000000446 -0.000000982 -0.000000766 9 7 -0.000000027 0.000001677 0.000001161 10 6 -0.000002853 0.000002449 0.000002302 11 6 -0.000002432 0.000001375 0.000001574 12 6 -0.000001567 -0.000000471 0.000000106 13 6 0.000000236 -0.000000056 -0.000000136 14 6 0.000000803 -0.000001370 -0.000001033 15 6 0.000002528 -0.000001050 -0.000001306 16 6 0.000000317 -0.000001690 -0.000001330 17 6 -0.000000485 -0.000002835 -0.000001820 18 6 -0.000000041 -0.000001659 -0.000001010 19 6 -0.000000179 0.000001180 0.000000657 20 6 -0.000000040 -0.000000938 -0.000000547 21 6 -0.000000867 -0.000001387 -0.000000757 22 6 -0.000000736 -0.000000795 -0.000000325 23 6 -0.000000071 0.000000441 0.000000348 24 6 0.000000725 0.000000931 0.000000512 25 6 0.000000745 0.000000232 0.000000022 26 6 0.000000579 0.000000371 0.000000097 27 6 0.000001378 0.000001562 0.000000653 28 6 0.000001674 0.000001940 0.000000970 29 6 0.000001354 0.000001247 0.000000466 30 6 0.000000617 0.000000051 -0.000000156 31 6 0.000000190 -0.000000373 -0.000000216 32 1 -0.000003210 0.000003197 0.000002916 33 1 -0.000002360 0.000000881 0.000001196 34 1 0.000000593 0.000000476 0.000000253 35 1 0.000000406 -0.000002009 -0.000001458 36 1 -0.000000801 -0.000003569 -0.000002156 37 1 -0.000001522 -0.000002286 -0.000001171 38 1 -0.000001496 -0.000001109 -0.000000398 39 1 0.000001335 0.000001846 0.000000895 40 1 0.000001344 0.000000645 0.000000072 41 1 0.000001610 0.000002152 0.000001013 42 1 0.000001606 0.000001601 0.000000666 43 1 0.000000287 -0.000000560 -0.000000458 44 1 -0.000001940 -0.000001021 -0.000000266 45 1 -0.000001830 -0.000000711 0.000000002 46 1 0.000002912 -0.000000340 -0.000000963 47 1 0.000002946 -0.000001935 -0.000002028 48 1 0.000002846 -0.000000823 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000036 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= 7.28D-12 DEPred=-6.10D-12 R=-1.19D+00 Trust test=-1.19D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.70842176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.972890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979340 6.700013 2 9 0 -2.025400 10.793231 2.825093 3 9 0 2.451675 9.492864 0.044069 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149279 5.102097 6 7 0 2.097035 10.862112 5.947820 7 7 0 2.723920 12.460370 4.473073 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815123 4.275750 11.919160 10 6 0 3.051918 11.675318 5.531695 11 6 0 1.478417 12.094219 4.228386 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372936 7.095173 3.442897 16 6 0 -1.517967 7.870657 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747217 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423717 10.051641 22 6 0 0.858301 5.861492 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254645 5.360304 8.967729 25 6 0 1.298009 5.921764 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025188 28 6 0 1.340239 9.811713 0.731408 29 6 0 0.380232 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706875 6.015552 33 1 0 0.832300 12.479282 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120625 36 1 0 -2.739347 7.102445 8.975454 37 1 0 -0.985498 6.858450 10.482490 38 1 0 0.698661 5.841879 11.965735 39 1 0 3.168182 4.945501 8.554067 40 1 0 1.458374 5.944513 7.063046 41 1 0 1.968579 8.716736 2.471414 42 1 0 0.527763 10.969068 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971806 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491635 6.482793 3.646401 47 1 0 -2.267364 6.486078 3.597056 48 1 0 -1.343681 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494759 2.820821 0.000000 6 N 5.900380 5.172101 6.070822 3.049360 1.349025 7 N 7.599711 5.296342 5.338192 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042050 8.930290 10.058119 10 C 7.183434 5.820904 5.936113 3.981188 2.079912 11 C 6.562086 3.992309 5.022230 3.733602 1.345459 12 C 4.052521 3.007925 5.791905 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864743 18 C 2.542175 6.307126 8.760774 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060642 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664031 10.771537 6.005360 6.943306 22 C 6.076017 9.885447 11.550577 6.884256 7.844884 23 C 6.760731 10.151467 11.126322 6.686702 7.898273 24 C 6.290504 9.250267 9.836085 5.538531 7.058401 25 C 4.973170 7.935840 8.919436 4.408859 6.047636 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972916 6.895239 6.558648 4.701456 3.121802 33 H 6.741799 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008385 6.783301 37 H 4.427795 8.671771 11.301103 6.508260 7.186865 38 H 6.778391 10.746521 12.590825 7.903382 8.684933 39 H 7.116038 9.694864 9.675328 5.733501 7.398538 40 H 4.910515 7.321679 7.927388 3.573677 5.574366 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116281 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840518 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540794 2.597672 5.136548 47 H 3.519799 4.382469 6.628258 3.930017 5.937656 48 H 4.645538 3.479585 4.927684 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054772 11.118585 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609530 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271241 4.338221 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970712 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123495 10.249063 6.472281 1.163106 8.961512 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428008 8.687572 3.724284 4.831489 7.607520 22 C 7.140818 9.393389 4.867666 3.508739 8.206801 23 C 7.074990 9.270479 5.075587 2.592414 8.036626 24 C 6.278103 8.416239 4.238682 3.510313 7.233351 25 C 5.461849 7.628930 2.857962 4.833287 6.554374 26 C 3.973122 4.237704 4.397291 11.261237 4.555878 27 C 4.306022 4.256418 5.162085 11.415142 4.607960 28 C 5.374666 4.788530 6.517170 12.725476 5.426383 29 C 6.075602 5.274464 7.189313 13.820896 6.123895 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492925 1.081520 33 H 3.231397 2.149503 6.096890 12.160643 3.145877 34 H 3.215207 4.952790 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878405 3.348575 7.721184 8.143058 37 H 6.789297 9.014121 4.065519 5.637404 8.000832 38 H 7.960747 10.200297 5.828467 3.488161 8.997983 39 H 6.553333 8.563010 4.881171 3.491554 7.378258 40 H 5.082755 7.125023 2.510179 5.649857 6.142194 41 H 4.087118 4.311841 4.908375 10.601508 4.392283 42 H 7.013995 5.981907 8.265831 14.819537 6.933734 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755718 46 H 5.583563 6.837734 2.961506 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542278 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505982 1.501771 2.481235 17 C 7.157764 4.731227 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255331 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277776 6.320283 6.464043 6.130405 6.765717 22 C 9.145648 7.396416 7.525147 7.324775 7.873889 23 C 9.144789 7.595420 7.558363 7.516197 7.905334 24 C 8.271004 6.769355 6.535611 6.570654 6.833219 25 C 7.307390 5.578875 5.286464 5.210647 5.525591 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545131 3.557046 2.528891 3.632023 3.689367 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135895 5.141436 30 C 4.216907 4.365985 3.844299 4.425989 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804600 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520444 6.464969 6.754701 6.299428 7.054219 38 H 9.978293 8.251531 8.485350 8.259160 8.860080 39 H 8.524729 7.239030 6.883377 7.046535 7.167071 40 H 6.771601 5.112240 4.579752 4.582270 4.737701 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850567 6.217687 5.717797 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994672 8.745349 7.059653 33 H 5.679145 7.568702 7.151862 11.172793 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365425 5.085518 4.956764 9.801682 6.065375 45 H 2.553872 3.867059 3.481349 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521951 5.053756 47 H 2.703928 4.534199 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003456 8.954984 7.855411 6.654593 27 C 8.633053 9.528047 9.278423 8.067620 6.997957 28 C 10.019375 10.912647 10.638098 9.406814 8.363930 29 C 10.783227 11.777598 11.630051 10.452842 9.326688 30 C 10.267799 11.365239 11.381501 10.296986 9.078123 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815003 8.242675 7.965928 7.218450 6.735276 33 H 9.003811 9.957514 10.011647 9.117115 8.071566 34 H 5.037903 5.927019 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961089 8.579661 7.317757 6.351721 42 H 11.861962 12.843973 12.667136 11.470248 10.367510 43 H 11.001597 12.151897 12.251216 11.212015 9.959662 44 H 7.011045 8.165874 8.486418 7.727041 6.498572 45 H 5.330998 6.429735 6.739303 6.040898 4.859003 46 H 6.418156 7.396986 7.259351 6.092501 4.865219 47 H 6.812560 7.961439 8.093348 7.110560 5.799016 48 H 7.820031 8.912542 8.891824 7.767228 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219945 7.009742 7.080825 33 H 3.016672 3.475641 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273416 9.077516 10.450570 11.100061 10.459734 38 H 9.979004 10.546919 11.932363 12.768438 12.311773 39 H 8.082419 8.108523 9.392305 10.531096 10.517896 40 H 5.845051 6.076030 7.420163 8.429828 8.270189 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948041 4.905856 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696685 8.495363 5.183615 5.218130 37 H 9.080008 8.276610 9.182611 5.566843 6.814243 38 H 10.967345 8.990283 10.795827 6.949296 8.936973 39 H 9.379730 7.272107 9.393681 4.964592 8.061614 40 H 7.076917 6.391954 7.492127 2.708623 5.603835 41 H 3.371056 5.069974 4.050953 3.173844 4.530289 42 H 3.392062 7.770667 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325226 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738256 10.000980 7.256716 5.387820 42 H 11.086178 12.184605 13.839213 11.506478 9.451134 43 H 9.709743 11.110087 13.067573 11.484918 9.192094 44 H 5.972009 7.013465 8.967370 8.253108 6.073596 45 H 4.766363 5.423524 7.242258 6.626377 4.570998 46 H 5.816785 6.864192 8.428457 6.312108 3.970609 47 H 5.434137 7.013632 8.902083 7.516016 5.117373 48 H 6.732835 8.113102 9.909843 8.021466 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562176 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757489978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213606079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1100 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3270 2987. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000331 -0.000003253 -0.000002085 2 9 -0.000000509 -0.000001513 -0.000000910 3 9 0.000002384 0.000003113 0.000001498 4 8 0.000000691 0.000000884 0.000000438 5 7 -0.000002114 0.000000754 0.000001173 6 7 -0.000002455 0.000001461 0.000001523 7 7 -0.000002944 0.000002415 0.000002298 8 7 0.000000425 -0.000001030 -0.000000785 9 7 -0.000000045 0.000001664 0.000001151 10 6 -0.000002903 0.000002405 0.000002385 11 6 -0.000002547 0.000001226 0.000001373 12 6 -0.000001413 -0.000000210 0.000000166 13 6 0.000000101 -0.000000160 -0.000000079 14 6 0.000000894 -0.000001218 -0.000001139 15 6 0.000002454 -0.000001130 -0.000001399 16 6 0.000000449 -0.000001805 -0.000001174 17 6 -0.000000394 -0.000002901 -0.000001789 18 6 -0.000000052 -0.000001580 -0.000001112 19 6 -0.000000051 0.000001141 0.000000772 20 6 -0.000000096 -0.000000886 -0.000000682 21 6 -0.000000866 -0.000001445 -0.000000653 22 6 -0.000000965 -0.000000714 -0.000000256 23 6 0.000000014 0.000000390 0.000000304 24 6 0.000000742 0.000000952 0.000000428 25 6 0.000000752 0.000000294 -0.000000043 26 6 0.000000646 0.000000334 0.000000064 27 6 0.000001284 0.000001529 0.000000757 28 6 0.000001691 0.000001998 0.000000804 29 6 0.000001301 0.000001226 0.000000527 30 6 0.000000575 0.000000044 -0.000000071 31 6 0.000000341 -0.000000373 -0.000000424 32 1 -0.000003179 0.000003185 0.000002948 33 1 -0.000002338 0.000000915 0.000001190 34 1 0.000000573 0.000000529 0.000000114 35 1 0.000000441 -0.000002035 -0.000001450 36 1 -0.000000871 -0.000003540 -0.000002173 37 1 -0.000001519 -0.000002344 -0.000001166 38 1 -0.000001502 -0.000001147 -0.000000383 39 1 0.000001375 0.000001874 0.000000894 40 1 0.000001369 0.000000658 0.000000125 41 1 0.000001634 0.000002131 0.000001038 42 1 0.000001621 0.000001596 0.000000662 43 1 0.000000306 -0.000000568 -0.000000441 44 1 -0.000001909 -0.000001074 -0.000000154 45 1 -0.000001821 -0.000000725 -0.000000058 46 1 0.000002948 -0.000000333 -0.000000943 47 1 0.000002967 -0.000001910 -0.000002012 48 1 0.000002844 -0.000000823 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000036 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -3.73D-11 DEPred=-9.97D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.71233686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 -0.00000 -0.00000 3.14158 D85 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D87 -3.11442 -0.00000 0.00000 -0.00000 -0.00000 -3.11443 D88 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D89 3.13925 -0.00000 0.00000 0.00000 0.00000 3.13925 D90 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D91 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D92 -3.13019 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D93 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D94 0.00236 -0.00000 0.00000 -0.00000 -0.00000 0.00236 D95 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13358 -0.00000 0.00000 0.00000 0.00000 -3.13357 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00461 -0.00000 0.00000 0.00000 0.00000 0.00462 D101 -3.10258 -0.00000 0.00000 -0.00000 -0.00000 -3.10258 D102 0.03111 -0.00000 0.00000 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000022 0.000004 NO Predicted change in Energy=-9.975816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460357 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478431 12.094210 4.228377 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858283 5.861457 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967735 25 6 0 1.298027 5.921803 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985533 6.858381 10.482487 38 1 0 0.698628 5.841815 11.965730 39 1 0 3.168216 4.945571 8.554076 40 1 0 1.458407 5.944578 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343692 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070835 3.049362 1.349025 7 N 7.599720 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052530 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538520 7.058374 25 C 4.973173 7.935831 8.919422 4.408845 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558663 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783312 37 H 4.427794 8.671798 11.301127 6.508285 7.186917 38 H 6.778389 10.746540 12.590845 7.903401 8.684972 39 H 7.116041 9.694847 9.675304 5.733480 7.398491 40 H 4.910520 7.321660 7.927360 3.573645 5.574310 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249057 6.472282 1.163106 8.961506 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428040 8.687604 3.724288 4.831489 7.607553 22 C 7.140845 9.393415 4.867669 3.508739 8.206829 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278071 8.416201 4.238681 3.510313 7.233313 25 C 5.461815 7.628893 2.857959 4.833288 6.554335 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721187 8.143068 37 H 6.789353 9.014180 4.065525 5.637403 8.000891 38 H 7.960790 10.200343 5.828472 3.488161 8.998029 39 H 6.553277 8.562945 4.881167 3.491555 7.378192 40 H 5.082690 7.124954 2.510173 5.649857 6.142123 41 H 4.087128 4.311840 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520499 6.465012 6.754727 6.299437 7.054214 38 H 9.978335 8.251562 8.485369 8.259167 8.860077 39 H 8.524675 7.238997 6.883358 7.046531 7.167082 40 H 6.771541 5.112199 4.579725 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745341 7.059652 33 H 5.679146 7.568713 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867070 3.481355 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815036 8.242703 7.965922 7.218407 6.735233 33 H 9.003840 9.957539 10.011645 9.117087 8.071537 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259356 6.092512 4.865230 47 H 6.812549 7.961430 8.093349 7.110571 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844171 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450595 11.100086 10.459759 38 H 9.979024 10.546939 11.932384 12.768458 12.311793 39 H 8.082399 8.108501 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080034 8.276670 9.182664 5.566866 6.814253 38 H 10.967365 8.990332 10.795867 6.949314 8.936979 39 H 9.379711 7.272033 9.393631 4.964574 8.061609 40 H 7.076895 6.391879 7.492072 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605265 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256693 5.387789 42 H 11.086179 12.184631 13.839234 11.506457 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972019 7.013506 8.967399 8.253077 6.073559 45 H 4.766375 5.423570 7.242289 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312123 3.970629 47 H 5.434126 7.013613 8.902069 7.516034 5.117397 48 H 6.732830 8.113100 9.909842 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755173604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211289823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000153 -0.000003306 -0.000002154 2 9 -0.000000419 -0.000001552 -0.000000903 3 9 0.000002373 0.000003131 0.000001487 4 8 0.000000714 0.000000836 0.000000361 5 7 -0.000002248 0.000000768 0.000000881 6 7 -0.000002298 0.000001463 0.000001705 7 7 -0.000003000 0.000002283 0.000002371 8 7 0.000000476 -0.000000984 -0.000000787 9 7 -0.000000095 0.000001719 0.000001100 10 6 -0.000002844 0.000002513 0.000002235 11 6 -0.000002320 0.000001435 0.000001584 12 6 -0.000001597 -0.000000529 0.000000092 13 6 0.000000241 -0.000000051 -0.000000132 14 6 0.000000799 -0.000001383 -0.000001020 15 6 0.000002534 -0.000001042 -0.000001297 16 6 0.000000277 -0.000001666 -0.000001371 17 6 -0.000000506 -0.000002831 -0.000001823 18 6 -0.000000065 -0.000001666 -0.000000954 19 6 0.000000153 0.000000978 0.000000949 20 6 -0.000000038 -0.000000944 -0.000000522 21 6 -0.000000887 -0.000001366 -0.000000835 22 6 -0.000000915 -0.000000709 -0.000000264 23 6 -0.000000196 0.000000514 0.000000249 24 6 0.000000751 0.000000937 0.000000304 25 6 0.000000678 0.000000262 0.000000022 26 6 0.000000576 0.000000372 0.000000108 27 6 0.000001401 0.000001562 0.000000631 28 6 0.000001667 0.000001943 0.000000973 29 6 0.000001358 0.000001243 0.000000471 30 6 0.000000633 0.000000049 -0.000000173 31 6 0.000000168 -0.000000357 -0.000000213 32 1 -0.000003234 0.000003191 0.000002910 33 1 -0.000002376 0.000000877 0.000001193 34 1 0.000000586 0.000000472 0.000000268 35 1 0.000000403 -0.000002006 -0.000001457 36 1 -0.000000788 -0.000003568 -0.000002170 37 1 -0.000001501 -0.000002291 -0.000001166 38 1 -0.000001472 -0.000001121 -0.000000350 39 1 0.000001381 0.000001817 0.000000908 40 1 0.000001353 0.000000637 0.000000071 41 1 0.000001611 0.000002150 0.000001016 42 1 0.000001603 0.000001601 0.000000671 43 1 0.000000287 -0.000000561 -0.000000457 44 1 -0.000001945 -0.000001006 -0.000000277 45 1 -0.000001829 -0.000000716 0.000000023 46 1 0.000002912 -0.000000343 -0.000000964 47 1 0.000002943 -0.000001936 -0.000002028 48 1 0.000002847 -0.000000822 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000046 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= 5.46D-12 DEPred=-9.98D-12 R=-5.47D-01 Trust test=-5.47D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.03017533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.423232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700014 2 9 0 -2.025400 10.793228 2.825092 3 9 0 2.451678 9.492867 0.044071 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086016 11.149279 5.102097 6 7 0 2.097034 10.862113 5.947819 7 7 0 2.723916 12.460373 4.473074 8 7 0 -0.528070 7.361679 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675321 5.531694 11 6 0 1.478413 12.094221 4.228387 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317734 4.367625 15 6 0 -1.372935 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201394 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088960 6.423723 10.051641 22 6 0 0.858304 5.861498 10.892578 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254641 5.360296 8.967728 25 6 0 1.298006 5.921756 8.135584 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196462 9.331183 2.025189 28 6 0 1.340240 9.811715 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706879 6.015551 33 1 0 0.832295 12.479285 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950288 4.120624 36 1 0 -2.739345 7.102448 8.975455 37 1 0 -0.985491 6.858462 10.482491 38 1 0 0.698667 5.841891 11.965736 39 1 0 3.168175 4.945486 8.554065 40 1 0 1.458368 5.944500 7.063044 41 1 0 1.968581 8.716737 2.471416 42 1 0 0.527765 10.969070 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058742 4.865904 45 1 0 -0.284885 10.075109 6.172403 46 1 0 -0.491633 6.482791 3.646402 47 1 0 -2.267362 6.486077 3.597055 48 1 0 -1.343679 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409634 3.872006 5.494757 2.820821 0.000000 6 N 5.900379 5.172101 6.070819 3.049360 1.349025 7 N 7.599709 5.296341 5.338190 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042049 8.930290 10.058122 10 C 7.183432 5.820904 5.936110 3.981188 2.079912 11 C 6.562084 3.992309 5.022229 3.733604 1.345459 12 C 4.052518 3.007925 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650542 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864741 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664028 10.771534 6.005357 6.943302 22 C 6.076017 9.885446 11.550575 6.884254 7.844880 23 C 6.760731 10.151467 11.126322 6.686702 7.898275 24 C 6.290504 9.250269 9.836088 5.538533 7.058408 25 C 4.973170 7.935842 8.919438 4.408862 6.047643 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972914 6.895238 6.558644 4.701457 3.121802 33 H 6.741796 3.376792 4.812254 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008385 6.783299 37 H 4.427795 8.671767 11.301099 6.508255 7.186855 38 H 6.778391 10.746518 12.590821 7.903379 8.684927 39 H 7.116038 9.694867 9.675332 5.733505 7.398549 40 H 4.910514 7.321683 7.927393 3.573684 5.574378 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116278 2.312026 6.117377 3.363946 2.073312 45 H 3.467043 3.840518 6.736782 2.723480 2.044203 46 H 4.223236 4.648318 5.540796 2.597672 5.136549 47 H 3.519802 4.382468 6.628260 3.930017 5.937656 48 H 4.645539 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054775 11.118589 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804891 0.000000 11 C 2.203912 1.321067 5.609531 11.213239 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158155 10.330156 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986564 2.304866 7.760595 7.291191 18 C 5.179644 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249067 6.472281 1.163106 8.961516 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428004 8.687568 3.724283 4.831489 7.607516 22 C 7.140815 9.393385 4.867666 3.508739 8.206798 23 C 7.074992 9.270482 5.075587 2.592414 8.036629 24 C 6.278111 8.416248 4.238683 3.510313 7.233361 25 C 5.461858 7.628939 2.857963 4.833288 6.554384 26 C 3.973120 4.237704 4.397291 11.261237 4.555877 27 C 4.306019 4.256418 5.162085 11.415142 4.607958 28 C 5.374663 4.788528 6.517170 12.725476 5.426380 29 C 6.075600 5.274462 7.189314 13.820896 6.123893 30 C 5.844857 5.255013 6.664907 13.702741 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492931 1.081520 33 H 3.231397 2.149503 6.096891 12.160646 3.145877 34 H 3.215207 4.952793 1.886205 8.089020 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833171 8.878403 3.348575 7.721184 8.143056 37 H 6.789288 9.014111 4.065517 5.637405 8.000823 38 H 7.960740 10.200290 5.828467 3.488161 8.997976 39 H 6.553345 8.563024 4.881171 3.491554 7.378273 40 H 5.082769 7.125038 2.510180 5.649858 6.142209 41 H 4.087115 4.311841 4.908376 10.601508 4.392281 42 H 7.013992 5.981905 8.265831 14.819537 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056102 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837736 2.961505 9.584243 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159307 11.274600 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157762 4.731225 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255334 8.881938 8.854905 8.891193 9.230865 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277771 6.320279 6.464041 6.130404 6.765718 22 C 9.145644 7.396412 7.525144 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271012 6.769359 6.535613 6.570655 6.833217 25 C 7.307398 5.578880 5.286466 5.210648 5.525589 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332346 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077249 5.684885 5.841256 4.953400 5.698801 37 H 8.520435 6.464961 6.754696 6.299426 7.054220 38 H 9.978287 8.251526 8.485347 8.259160 8.860081 39 H 8.524741 7.239036 6.883381 7.046536 7.167068 40 H 6.771614 5.112248 4.579758 4.582271 4.737698 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113295 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574168 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745354 7.059655 33 H 5.679145 7.568699 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824644 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594613 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826081 44 H 3.365424 5.085515 4.956763 9.801683 6.065374 45 H 2.553871 3.867057 3.481348 8.045471 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703928 4.534201 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970772 9.003454 8.954984 7.855413 6.654595 27 C 8.633051 9.528045 9.278423 8.067623 6.997959 28 C 10.019372 10.912645 10.638097 9.406817 8.363932 29 C 10.783224 11.777596 11.630051 10.452844 9.326690 30 C 10.267797 11.365237 11.381501 10.296988 9.078125 31 C 8.911551 10.035384 10.113936 9.080417 7.826878 32 H 7.814999 8.242672 7.965932 7.218461 6.735286 33 H 9.003806 9.957511 10.011649 9.117122 8.071572 34 H 5.037901 5.927017 5.773602 4.665953 3.477678 35 H 6.797525 8.063911 8.384375 7.524872 6.151458 36 H 2.939964 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961086 8.579661 7.317759 6.351724 42 H 11.861959 12.843970 12.667136 11.470250 10.367512 43 H 11.001594 12.151895 12.251216 11.212017 9.959664 44 H 7.011040 8.165871 8.486418 7.727045 6.498575 45 H 5.330993 6.429731 6.739304 6.040902 4.859008 46 H 6.418156 7.396986 7.259349 6.092498 4.865216 47 H 6.812562 7.961441 8.093348 7.110557 5.799013 48 H 7.820031 8.912542 8.891823 7.767226 6.490854 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219941 7.009739 7.080823 33 H 3.016673 3.475642 3.844181 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273412 9.077512 10.450565 11.100056 10.459729 38 H 9.979001 10.546916 11.932360 12.768434 12.311770 39 H 8.082422 8.108528 9.392309 10.531100 10.517900 40 H 5.845056 6.076035 7.420168 8.429833 8.270193 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466228 5.684613 6.107063 5.411055 46 H 3.330424 3.686642 4.789015 5.494772 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905858 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696683 8.495360 5.183614 5.218130 37 H 9.080003 8.276600 9.182602 5.566839 6.814242 38 H 10.967341 8.990276 10.795821 6.949293 8.936972 39 H 9.379733 7.272124 9.393692 4.964596 8.061616 40 H 7.076922 6.391971 7.492138 2.708629 5.603836 41 H 3.371056 5.069972 4.050955 3.173845 4.530289 42 H 3.392062 7.770663 4.605270 6.933632 6.069757 43 H 2.137511 7.887321 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051993 46 H 4.262059 7.297026 6.143969 2.625828 3.063587 47 H 4.436294 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767552 5.618463 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325229 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305985 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738252 10.000977 7.256720 5.387826 42 H 11.086177 12.184601 13.839209 11.506482 9.451138 43 H 9.709743 11.110083 13.067569 11.484922 9.192098 44 H 5.972006 7.013457 8.967365 8.253114 6.073603 45 H 4.766360 5.423515 7.242252 6.626384 4.571006 46 H 5.816786 6.864192 8.428457 6.312105 3.970605 47 H 5.434139 7.013636 8.902085 7.516012 5.117367 48 H 6.732836 8.113102 9.909843 8.021464 5.636972 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540989 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459291 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757468456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213584522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000381 -0.000003236 -0.000002087 2 9 -0.000000507 -0.000001513 -0.000000910 3 9 0.000002389 0.000003110 0.000001495 4 8 0.000000686 0.000000887 0.000000458 5 7 -0.000002054 0.000000765 0.000001209 6 7 -0.000002501 0.000001486 0.000001476 7 7 -0.000002922 0.000002464 0.000002264 8 7 0.000000402 -0.000001033 -0.000000758 9 7 -0.000000027 0.000001652 0.000001167 10 6 -0.000002911 0.000002341 0.000002445 11 6 -0.000002634 0.000001165 0.000001360 12 6 -0.000001381 -0.000000161 0.000000172 13 6 0.000000086 -0.000000158 -0.000000084 14 6 0.000000901 -0.000001202 -0.000001156 15 6 0.000002450 -0.000001142 -0.000001411 16 6 0.000000494 -0.000001834 -0.000001134 17 6 -0.000000361 -0.000002912 -0.000001783 18 6 -0.000000019 -0.000001573 -0.000001169 19 6 -0.000000187 0.000001225 0.000000654 20 6 -0.000000092 -0.000000884 -0.000000696 21 6 -0.000000839 -0.000001464 -0.000000653 22 6 -0.000000893 -0.000000752 -0.000000272 23 6 0.000000043 0.000000375 0.000000309 24 6 0.000000734 0.000000948 0.000000521 25 6 0.000000753 0.000000296 -0.000000017 26 6 0.000000654 0.000000328 0.000000049 27 6 0.000001259 0.000001529 0.000000781 28 6 0.000001699 0.000001996 0.000000797 29 6 0.000001297 0.000001228 0.000000525 30 6 0.000000561 0.000000046 -0.000000056 31 6 0.000000360 -0.000000388 -0.000000427 32 1 -0.000003158 0.000003189 0.000002955 33 1 -0.000002328 0.000000923 0.000001190 34 1 0.000000575 0.000000532 0.000000096 35 1 0.000000443 -0.000002038 -0.000001450 36 1 -0.000000889 -0.000003538 -0.000002164 37 1 -0.000001529 -0.000002347 -0.000001159 38 1 -0.000001504 -0.000001150 -0.000000402 39 1 0.000001359 0.000001888 0.000000900 40 1 0.000001374 0.000000659 0.000000136 41 1 0.000001632 0.000002133 0.000001035 42 1 0.000001623 0.000001597 0.000000656 43 1 0.000000306 -0.000000567 -0.000000442 44 1 -0.000001904 -0.000001085 -0.000000139 45 1 -0.000001816 -0.000000724 -0.000000080 46 1 0.000002947 -0.000000330 -0.000000941 47 1 0.000002968 -0.000001908 -0.000002010 48 1 0.000002843 -0.000000823 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000047 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.36D-11 DEPred=-1.42D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.36724820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000028 0.000004 NO Predicted change in Energy=-1.594181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723937 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861455 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360348 8.967736 25 6 0 1.298028 5.921805 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832319 12.479271 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985535 6.858377 10.482487 38 1 0 0.698625 5.841810 11.965730 39 1 0 3.168218 4.945576 8.554077 40 1 0 1.458409 5.944583 7.063055 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494766 2.820818 0.000000 6 N 5.900387 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930293 10.058118 10 C 7.183441 5.820906 5.936126 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884271 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047605 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845134 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558665 4.701455 3.121802 33 H 6.741812 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671799 11.301128 6.508287 7.186920 38 H 6.778389 10.746542 12.590846 7.903403 8.684975 39 H 7.116041 9.694846 9.675303 5.733478 7.398488 40 H 4.910521 7.321659 7.927358 3.573643 5.574307 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540782 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428042 8.687606 3.724288 4.831489 7.607555 22 C 7.140847 9.393417 4.867669 3.508739 8.206831 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278069 8.416199 4.238681 3.510314 7.233310 25 C 5.461812 7.628890 2.857959 4.833288 6.554333 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702744 6.084067 31 C 4.863506 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789356 9.014184 4.065526 5.637403 8.000895 38 H 7.960793 10.200347 5.828472 3.488161 8.998033 39 H 6.553274 8.562941 4.881167 3.491555 7.378188 40 H 5.082686 7.124950 2.510173 5.649857 6.142118 41 H 4.087129 4.311839 4.908374 10.601511 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563031 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916969 5.465817 21 C 8.277808 6.320309 6.464060 6.130411 6.765715 22 C 9.145675 7.396437 7.525161 7.324779 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833228 25 C 7.307356 5.578854 5.286451 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520503 6.465015 6.754729 6.299438 7.054214 38 H 9.978338 8.251564 8.485371 8.259167 8.860077 39 H 8.524671 7.238995 6.883357 7.046531 7.167083 40 H 6.771537 5.112196 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976493 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151868 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855400 6.654580 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363916 29 C 10.783242 11.777612 11.630054 10.452831 9.326676 30 C 10.267815 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815038 8.242705 7.965921 7.218404 6.735231 33 H 9.003842 9.957540 10.011645 9.117085 8.071535 34 H 5.037919 5.927032 5.773605 4.665941 3.477662 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667139 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165894 8.486419 7.727023 6.498552 45 H 5.331026 6.429757 6.739304 6.040877 4.858979 46 H 6.418155 7.396987 7.259357 6.092512 4.865231 47 H 6.812548 7.961429 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009755 7.080834 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077542 10.450596 11.100088 10.459761 38 H 9.979025 10.546941 11.932385 12.768460 12.311795 39 H 8.082398 8.108500 9.392282 10.531074 10.517876 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080036 8.276674 9.182668 5.566867 6.814253 38 H 10.967366 8.990335 10.795870 6.949315 8.936979 39 H 9.379710 7.272029 9.393628 4.964573 8.061609 40 H 7.076894 6.391874 7.492068 2.708588 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770681 4.605265 6.933631 6.069755 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256691 5.387788 42 H 11.086179 12.184633 13.839235 11.506456 9.451108 43 H 9.709747 11.110115 13.067594 11.484899 9.192071 44 H 5.972019 7.013509 8.967401 8.253076 6.073557 45 H 4.766375 5.423573 7.242291 6.626342 4.570952 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013612 8.902067 7.516035 5.117398 48 H 6.732830 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754996994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211113219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000029 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3103 1634. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000182 -0.000003297 -0.000002180 2 9 -0.000000388 -0.000001558 -0.000000919 3 9 0.000002384 0.000003128 0.000001474 4 8 0.000000700 0.000000837 0.000000351 5 7 -0.000002153 0.000000780 0.000000889 6 7 -0.000002350 0.000001507 0.000001623 7 7 -0.000002952 0.000002365 0.000002283 8 7 0.000000403 -0.000000974 -0.000000732 9 7 -0.000000069 0.000001707 0.000001122 10 6 -0.000002869 0.000002415 0.000002348 11 6 -0.000002425 0.000001363 0.000001644 12 6 -0.000001598 -0.000000535 0.000000091 13 6 0.000000273 -0.000000001 -0.000000146 14 6 0.000000773 -0.000001407 -0.000001013 15 6 0.000002552 -0.000001036 -0.000001287 16 6 0.000000346 -0.000001679 -0.000001355 17 6 -0.000000481 -0.000002843 -0.000001803 18 6 -0.000000021 -0.000001653 -0.000001041 19 6 0.000000026 0.000001049 0.000000836 20 6 -0.000000047 -0.000000946 -0.000000521 21 6 -0.000000868 -0.000001373 -0.000000817 22 6 -0.000000823 -0.000000753 -0.000000288 23 6 -0.000000172 0.000000501 0.000000293 24 6 0.000000737 0.000000940 0.000000370 25 6 0.000000704 0.000000240 0.000000043 26 6 0.000000572 0.000000375 0.000000109 27 6 0.000001396 0.000001564 0.000000637 28 6 0.000001663 0.000001930 0.000001003 29 6 0.000001357 0.000001253 0.000000451 30 6 0.000000629 0.000000050 -0.000000170 31 6 0.000000145 -0.000000361 -0.000000168 32 1 -0.000003212 0.000003209 0.000002901 33 1 -0.000002358 0.000000879 0.000001191 34 1 0.000000589 0.000000467 0.000000282 35 1 0.000000396 -0.000002004 -0.000001459 36 1 -0.000000793 -0.000003577 -0.000002158 37 1 -0.000001521 -0.000002292 -0.000001167 38 1 -0.000001488 -0.000001127 -0.000000378 39 1 0.000001363 0.000001841 0.000000909 40 1 0.000001352 0.000000653 0.000000069 41 1 0.000001608 0.000002154 0.000001009 42 1 0.000001602 0.000001601 0.000000669 43 1 0.000000288 -0.000000560 -0.000000461 44 1 -0.000001941 -0.000001012 -0.000000285 45 1 -0.000001832 -0.000000712 0.000000016 46 1 0.000002901 -0.000000340 -0.000000968 47 1 0.000002937 -0.000001942 -0.000002030 48 1 0.000002846 -0.000000824 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001479 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 0.000000034 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -6.23D-11 DEPred=-1.59D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.02789723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.913340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825094 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947820 7 7 0 2.723924 12.460367 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815123 4.275752 11.919162 10 6 0 3.051921 11.675317 5.531694 11 6 0 1.478420 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423707 10.051640 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254650 5.360314 8.967731 25 6 0 1.298014 5.921774 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832304 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985507 6.858432 10.482489 38 1 0 0.698652 5.841863 11.965734 39 1 0 3.168190 4.945518 8.554070 40 1 0 1.458383 5.944529 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486080 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058120 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562089 3.992309 5.022230 3.733601 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664034 10.771540 6.005364 6.943314 22 C 6.076017 9.885450 11.550581 6.884260 7.844890 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058395 25 C 4.973171 7.935838 8.919433 4.408856 6.047629 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558653 4.701456 3.121802 33 H 6.741802 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783304 37 H 4.427795 8.671777 11.301109 6.508266 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684943 39 H 7.116039 9.694859 9.675323 5.733496 7.398527 40 H 4.910517 7.321674 7.927381 3.573669 5.574352 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609529 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828676 3.158156 10.330159 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249063 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140826 9.393396 4.867667 3.508739 8.206809 23 C 7.074990 9.270478 5.075588 2.592414 8.036625 24 C 6.278096 8.416230 4.238682 3.510313 7.233342 25 C 5.461841 7.628922 2.857961 4.833288 6.554365 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374668 4.788531 6.517170 12.725477 5.426385 29 C 6.075604 5.274465 7.189313 13.820897 6.123898 30 C 5.844860 5.255015 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789312 9.014136 4.065520 5.637404 8.000848 38 H 7.960758 10.200310 5.828468 3.488161 8.997995 39 H 6.553319 8.562994 4.881170 3.491554 7.378242 40 H 5.082739 7.125006 2.510178 5.649857 6.142177 41 H 4.087121 4.311842 4.908375 10.601510 4.392286 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227621 4.916969 5.465816 21 C 8.277784 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396421 7.525150 7.324776 7.873888 23 C 9.144789 7.595420 7.558363 7.516197 7.905335 24 C 8.270997 6.769351 6.535608 6.570654 6.833221 25 C 7.307383 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499370 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684891 5.841258 4.953399 5.698798 37 H 8.520458 6.464980 6.754707 6.299430 7.054218 38 H 9.978304 8.251539 8.485355 8.259162 8.860080 39 H 8.524716 7.239022 6.883373 7.046534 7.167074 40 H 6.771587 5.112229 4.579746 4.582269 4.737705 41 H 3.838567 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727751 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085520 4.956765 9.801682 6.065376 45 H 2.553872 3.867062 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053757 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912650 10.638099 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815012 8.242683 7.965928 7.218440 6.735266 33 H 9.003818 9.957521 10.011647 9.117109 8.071559 34 H 5.037907 5.927022 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579663 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959659 44 H 7.011050 8.165878 8.486418 7.727037 6.498567 45 H 5.331004 6.429740 6.739303 6.040892 4.858998 46 H 6.418156 7.396986 7.259352 6.092503 4.865222 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219948 7.009745 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273423 9.077522 10.450576 11.100067 10.459740 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082414 8.108518 9.392300 10.531091 10.517892 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080014 8.276626 9.182624 5.566849 6.814245 38 H 10.967350 8.990296 10.795838 6.949301 8.936974 39 H 9.379725 7.272090 9.393669 4.964588 8.061613 40 H 7.076912 6.391936 7.492113 2.708614 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770670 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184612 13.839218 11.506473 9.451128 43 H 9.709744 11.110093 13.067578 11.484914 9.192089 44 H 5.972012 7.013475 8.967377 8.253100 6.073586 45 H 4.766366 5.423535 7.242265 6.626369 4.570987 46 H 5.816784 6.864190 8.428456 6.312112 3.970615 47 H 5.434134 7.013627 8.902079 7.516021 5.117379 48 H 6.732834 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756615555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212731691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003274 -0.000002070 2 9 -0.000000519 -0.000001511 -0.000000904 3 9 0.000002376 0.000003119 0.000001499 4 8 0.000000685 0.000000873 0.000000418 5 7 -0.000002162 0.000000706 0.000001159 6 7 -0.000002422 0.000001460 0.000001539 7 7 -0.000002920 0.000002368 0.000002363 8 7 0.000000467 -0.000001022 -0.000000845 9 7 -0.000000074 0.000001685 0.000001125 10 6 -0.000002903 0.000002458 0.000002325 11 6 -0.000002489 0.000001277 0.000001399 12 6 -0.000001438 -0.000000263 0.000000170 13 6 0.000000142 -0.000000146 -0.000000075 14 6 0.000000879 -0.000001254 -0.000001123 15 6 0.000002471 -0.000001106 -0.000001377 16 6 0.000000435 -0.000001781 -0.000001195 17 6 -0.000000506 -0.000002874 -0.000001778 18 6 -0.000000071 -0.000001570 -0.000001120 19 6 -0.000000110 0.000001170 0.000000718 20 6 -0.000000065 -0.000000912 -0.000000611 21 6 -0.000000881 -0.000001435 -0.000000640 22 6 -0.000000866 -0.000000765 -0.000000294 23 6 0.000000020 0.000000388 0.000000326 24 6 0.000000753 0.000000941 0.000000528 25 6 0.000000779 0.000000276 -0.000000057 26 6 0.000000626 0.000000347 0.000000082 27 6 0.000001303 0.000001535 0.000000733 28 6 0.000001694 0.000001992 0.000000816 29 6 0.000001294 0.000001233 0.000000532 30 6 0.000000594 0.000000038 -0.000000089 31 6 0.000000348 -0.000000374 -0.000000421 32 1 -0.000003203 0.000003181 0.000002937 33 1 -0.000002370 0.000000916 0.000001160 34 1 0.000000567 0.000000533 0.000000132 35 1 0.000000435 -0.000002034 -0.000001449 36 1 -0.000000852 -0.000003547 -0.000002173 37 1 -0.000001518 -0.000002333 -0.000001171 38 1 -0.000001504 -0.000001139 -0.000000388 39 1 0.000001362 0.000001873 0.000000892 40 1 0.000001361 0.000000659 0.000000104 41 1 0.000001634 0.000002132 0.000001039 42 1 0.000001618 0.000001595 0.000000665 43 1 0.000000305 -0.000000568 -0.000000443 44 1 -0.000001914 -0.000001057 -0.000000177 45 1 -0.000001820 -0.000000715 -0.000000046 46 1 0.000002941 -0.000000334 -0.000000947 47 1 0.000002961 -0.000001916 -0.000002016 48 1 0.000002844 -0.000000825 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000029 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= 3.00D-11 DEPred=-6.91D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.59396757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.450703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700014 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473066 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815126 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478431 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088982 6.423681 10.051639 22 6 0 0.858283 5.861458 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015552 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985533 6.858382 10.482487 38 1 0 0.698628 5.841816 11.965731 39 1 0 3.168216 4.945571 8.554076 40 1 0 1.458406 5.944578 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646400 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664045 10.771550 6.005375 6.943335 22 C 6.076017 9.885460 11.550589 6.884269 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836074 5.538520 7.058374 25 C 4.973172 7.935831 8.919422 4.408845 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558663 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671797 11.301126 6.508284 7.186916 38 H 6.778389 10.746540 12.590844 7.903401 8.684971 39 H 7.116041 9.694847 9.675305 5.733480 7.398491 40 H 4.910520 7.321660 7.927360 3.573645 5.574311 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540784 2.597672 5.136546 47 H 3.519789 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123491 10.249056 6.472282 1.163106 8.961504 20 C 5.543227 7.773824 2.454793 5.390106 6.759355 21 C 6.428039 8.687603 3.724288 4.831489 7.607551 22 C 7.140844 9.393414 4.867669 3.508739 8.206827 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278070 8.416201 4.238681 3.510313 7.233312 25 C 5.461814 7.628892 2.857959 4.833288 6.554335 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415144 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274469 7.189313 13.820898 6.123904 30 C 5.844865 5.255019 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789351 9.014178 4.065525 5.637403 8.000890 38 H 7.960789 10.200342 5.828472 3.488161 8.998028 39 H 6.553277 8.562945 4.881167 3.491555 7.378192 40 H 5.082690 7.124955 2.510173 5.649857 6.142123 41 H 4.087128 4.311839 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916969 5.465817 21 C 8.277805 6.320307 6.464058 6.130410 6.765715 22 C 9.145672 7.396435 7.525159 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520498 6.465011 6.754727 6.299437 7.054215 38 H 9.978334 8.251561 8.485369 8.259167 8.860077 39 H 8.524675 7.238997 6.883358 7.046531 7.167082 40 H 6.771541 5.112199 4.579726 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745339 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434046 5.598215 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911568 10.035399 10.113939 9.080406 7.826866 32 H 7.815034 8.242702 7.965921 7.218406 6.735233 33 H 9.003839 9.957538 10.011644 9.117087 8.071537 34 H 5.037917 5.927031 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001611 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844171 3.842938 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932383 12.768458 12.311793 39 H 8.082399 8.108502 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495377 5.183618 5.218129 37 H 9.080033 8.276668 9.182663 5.566865 6.814253 38 H 10.967364 8.990330 10.795866 6.949313 8.936979 39 H 9.379711 7.272033 9.393632 4.964574 8.061609 40 H 7.076895 6.391879 7.492072 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605266 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738279 10.000999 7.256693 5.387790 42 H 11.086179 12.184630 13.839233 11.506457 9.451110 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972019 7.013505 8.967399 8.253078 6.073560 45 H 4.766375 5.423569 7.242288 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013614 8.902069 7.516034 5.117397 48 H 6.732830 8.113100 9.909843 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501834 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192647 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755200142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211316360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000017 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2254 851. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000003293 -0.000002163 2 9 -0.000000419 -0.000001552 -0.000000905 3 9 0.000002380 0.000003128 0.000001483 4 8 0.000000699 0.000000839 0.000000374 5 7 -0.000002157 0.000000765 0.000000935 6 7 -0.000002365 0.000001489 0.000001633 7 7 -0.000002969 0.000002342 0.000002333 8 7 0.000000446 -0.000000983 -0.000000764 9 7 -0.000000028 0.000001676 0.000001160 10 6 -0.000002854 0.000002446 0.000002304 11 6 -0.000002436 0.000001372 0.000001570 12 6 -0.000001563 -0.000000464 0.000000107 13 6 0.000000232 -0.000000058 -0.000000135 14 6 0.000000805 -0.000001366 -0.000001036 15 6 0.000002526 -0.000001052 -0.000001308 16 6 0.000000319 -0.000001694 -0.000001327 17 6 -0.000000481 -0.000002837 -0.000001820 18 6 -0.000000041 -0.000001658 -0.000001012 19 6 -0.000000173 0.000001177 0.000000663 20 6 -0.000000042 -0.000000937 -0.000000550 21 6 -0.000000867 -0.000001388 -0.000000757 22 6 -0.000000745 -0.000000791 -0.000000322 23 6 -0.000000070 0.000000440 0.000000345 24 6 0.000000726 0.000000932 0.000000506 25 6 0.000000743 0.000000234 0.000000022 26 6 0.000000581 0.000000370 0.000000096 27 6 0.000001376 0.000001561 0.000000656 28 6 0.000001675 0.000001941 0.000000966 29 6 0.000001353 0.000001247 0.000000468 30 6 0.000000616 0.000000051 -0.000000154 31 6 0.000000193 -0.000000373 -0.000000220 32 1 -0.000003209 0.000003197 0.000002917 33 1 -0.000002360 0.000000882 0.000001195 34 1 0.000000592 0.000000477 0.000000249 35 1 0.000000407 -0.000002009 -0.000001458 36 1 -0.000000802 -0.000003568 -0.000002157 37 1 -0.000001521 -0.000002288 -0.000001171 38 1 -0.000001496 -0.000001111 -0.000000397 39 1 0.000001336 0.000001847 0.000000895 40 1 0.000001345 0.000000645 0.000000074 41 1 0.000001610 0.000002151 0.000001014 42 1 0.000001606 0.000001601 0.000000666 43 1 0.000000288 -0.000000560 -0.000000458 44 1 -0.000001939 -0.000001022 -0.000000263 45 1 -0.000001830 -0.000000711 0.000000001 46 1 0.000002913 -0.000000340 -0.000000963 47 1 0.000002946 -0.000001934 -0.000002028 48 1 0.000002846 -0.000000823 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000034 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= 2.96D-11 DEPred=-5.45D-12 R=-5.42D+00 Trust test=-5.42D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.42002593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.888642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979340 6.700013 2 9 0 -2.025400 10.793231 2.825093 3 9 0 2.451675 9.492863 0.044068 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149278 5.102096 6 7 0 2.097035 10.862112 5.947820 7 7 0 2.723921 12.460369 4.473073 8 7 0 -0.528070 7.361681 6.474254 9 7 0 3.815123 4.275751 11.919161 10 6 0 3.051918 11.675318 5.531695 11 6 0 1.478418 12.094219 4.228386 12 6 0 -0.145751 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372936 7.095174 3.442897 16 6 0 -1.517967 7.870657 5.795368 17 6 0 -2.201395 7.295552 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423715 10.051641 22 6 0 0.858300 5.861491 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254646 5.360306 8.967729 25 6 0 1.298010 5.921766 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331181 2.025188 28 6 0 1.340238 9.811712 0.731408 29 6 0 0.380231 10.610024 0.125279 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706875 6.015552 33 1 0 0.832301 12.479282 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120626 36 1 0 -2.739347 7.102445 8.975454 37 1 0 -0.985500 6.858447 10.482490 38 1 0 0.698660 5.841877 11.965735 39 1 0 3.168183 4.945504 8.554068 40 1 0 1.458376 5.944515 7.063046 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527763 10.969068 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971806 11.058744 4.865904 45 1 0 -0.284884 10.075110 6.172403 46 1 0 -0.491635 6.482793 3.646401 47 1 0 -2.267364 6.486079 3.597056 48 1 0 -1.343682 7.408173 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494759 2.820820 0.000000 6 N 5.900381 5.172101 6.070823 3.049360 1.349025 7 N 7.599712 5.296342 5.338192 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042050 8.930290 10.058119 10 C 7.183434 5.820904 5.936114 3.981187 2.079912 11 C 6.562087 3.992309 5.022230 3.733602 1.345459 12 C 4.052521 3.007925 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760774 4.033850 5.280170 19 C 8.185550 11.506148 12.151090 7.896967 9.060642 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664031 10.771537 6.005361 6.943308 22 C 6.076017 9.885448 11.550578 6.884257 7.844885 23 C 6.760732 10.151467 11.126322 6.686703 7.898273 24 C 6.290505 9.250267 9.836085 5.538530 7.058400 25 C 4.973170 7.935840 8.919435 4.408859 6.047635 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972916 6.895239 6.558649 4.701456 3.121802 33 H 6.741800 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783302 37 H 4.427795 8.671772 11.301104 6.508261 7.186867 38 H 6.778391 10.746522 12.590825 7.903383 8.684935 39 H 7.116038 9.694863 9.675327 5.733500 7.398536 40 H 4.910516 7.321678 7.927387 3.573676 5.574364 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840518 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540794 2.597672 5.136548 47 H 3.519799 4.382469 6.628258 3.930017 5.937656 48 H 4.645538 3.479585 4.927684 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054772 11.118584 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609530 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271241 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970712 7.986566 2.304866 7.760595 7.291193 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123495 10.249063 6.472281 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759355 21 C 6.428010 8.687573 3.724284 4.831489 7.607521 22 C 7.140819 9.393390 4.867666 3.508739 8.206802 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278102 8.416237 4.238682 3.510313 7.233350 25 C 5.461848 7.628929 2.857962 4.833287 6.554373 26 C 3.973122 4.237704 4.397291 11.261237 4.555878 27 C 4.306022 4.256418 5.162085 11.415142 4.607960 28 C 5.374666 4.788530 6.517170 12.725476 5.426383 29 C 6.075602 5.274464 7.189313 13.820896 6.123896 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492925 1.081520 33 H 3.231397 2.149503 6.096890 12.160643 3.145877 34 H 3.215207 4.952790 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878406 3.348575 7.721184 8.143058 37 H 6.789299 9.014123 4.065519 5.637404 8.000835 38 H 7.960748 10.200299 5.828468 3.488161 8.997984 39 H 6.553331 8.563007 4.881170 3.491554 7.378255 40 H 5.082752 7.125020 2.510179 5.649857 6.142191 41 H 4.087118 4.311841 4.908375 10.601508 4.392283 42 H 7.013996 5.981907 8.265831 14.819538 6.933734 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518600 4.198820 2.740976 9.136074 3.755718 46 H 5.583563 6.837734 2.961507 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542278 7.678919 48 H 6.031909 6.810615 4.159308 11.274602 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157765 4.731228 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255330 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277777 6.320284 6.464044 6.130405 6.765717 22 C 9.145649 7.396417 7.525147 7.324775 7.873889 23 C 9.144789 7.595420 7.558363 7.516197 7.905334 24 C 8.271003 6.769354 6.535611 6.570654 6.833220 25 C 7.307389 5.578875 5.286463 5.210647 5.525592 26 C 3.187488 2.502482 1.520228 2.534756 3.002505 27 C 3.545131 3.557046 2.528891 3.632023 3.689367 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135894 5.141436 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520447 6.464971 6.754702 6.299428 7.054219 38 H 9.978295 8.251532 8.485351 8.259161 8.860080 39 H 8.524726 7.239028 6.883377 7.046535 7.167072 40 H 6.771599 5.112238 4.579751 4.582270 4.737702 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113293 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739376 7.894304 6.994672 8.745349 7.059653 33 H 5.679145 7.568702 7.151863 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941645 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867060 3.481350 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521952 5.053756 47 H 2.703928 4.534198 4.422470 9.434044 5.598217 48 H 3.435145 5.727668 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003457 8.954984 7.855410 6.654593 27 C 8.633054 9.528048 9.278423 8.067620 6.997956 28 C 10.019375 10.912647 10.638098 9.406814 8.363929 29 C 10.783227 11.777599 11.630052 10.452842 9.326688 30 C 10.267800 11.365239 11.381502 10.296985 9.078122 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815004 8.242676 7.965928 7.218449 6.735274 33 H 9.003812 9.957515 10.011647 9.117114 8.071565 34 H 5.037904 5.927020 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939962 4.261266 5.278518 5.289147 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182375 8.961089 8.579662 7.317756 6.351720 42 H 11.861962 12.843973 12.667136 11.470247 10.367509 43 H 11.001598 12.151897 12.251216 11.212014 9.959661 44 H 7.011046 8.165875 8.486418 7.727040 6.498571 45 H 5.330999 6.429735 6.739303 6.040897 4.859002 46 H 6.418156 7.396986 7.259351 6.092501 4.865219 47 H 6.812560 7.961439 8.093349 7.110560 5.799016 48 H 7.820031 8.912542 8.891824 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434307 6.219945 7.009743 7.080826 33 H 3.016671 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273417 9.077517 10.450571 11.100062 10.459735 38 H 9.979005 10.546920 11.932364 12.768439 12.311774 39 H 8.082418 8.108523 9.392304 10.531095 10.517895 40 H 5.845050 6.076029 7.420162 8.429827 8.270188 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789013 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948040 4.905855 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696685 8.495364 5.183615 5.218130 37 H 9.080009 8.276612 9.182613 5.566844 6.814244 38 H 10.967345 8.990285 10.795829 6.949297 8.936973 39 H 9.379729 7.272104 9.393679 4.964592 8.061614 40 H 7.076916 6.391951 7.492124 2.708621 5.603834 41 H 3.371056 5.069975 4.050952 3.173844 4.530289 42 H 3.392062 7.770668 4.605269 6.933632 6.069756 43 H 2.137511 7.887324 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696430 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738257 10.000981 7.256715 5.387819 42 H 11.086178 12.184606 13.839214 11.506477 9.451133 43 H 9.709743 11.110088 13.067573 11.484918 9.192093 44 H 5.972010 7.013466 8.967371 8.253106 6.073594 45 H 4.766364 5.423526 7.242259 6.626376 4.570996 46 H 5.816785 6.864191 8.428457 6.312109 3.970610 47 H 5.434137 7.013632 8.902082 7.516017 5.117374 48 H 6.732835 8.113102 9.909843 8.021467 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524733 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562176 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757399506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213515612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3569 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000326 -0.000003254 -0.000002086 2 9 -0.000000507 -0.000001514 -0.000000910 3 9 0.000002385 0.000003113 0.000001498 4 8 0.000000691 0.000000884 0.000000435 5 7 -0.000002118 0.000000755 0.000001166 6 7 -0.000002451 0.000001460 0.000001526 7 7 -0.000002944 0.000002412 0.000002300 8 7 0.000000425 -0.000001028 -0.000000787 9 7 -0.000000047 0.000001666 0.000001149 10 6 -0.000002903 0.000002409 0.000002382 11 6 -0.000002541 0.000001230 0.000001379 12 6 -0.000001418 -0.000000219 0.000000165 13 6 0.000000105 -0.000000157 -0.000000081 14 6 0.000000891 -0.000001224 -0.000001135 15 6 0.000002457 -0.000001128 -0.000001396 16 6 0.000000447 -0.000001802 -0.000001178 17 6 -0.000000400 -0.000002899 -0.000001789 18 6 -0.000000052 -0.000001580 -0.000001111 19 6 -0.000000051 0.000001140 0.000000772 20 6 -0.000000094 -0.000000888 -0.000000677 21 6 -0.000000866 -0.000001444 -0.000000654 22 6 -0.000000958 -0.000000717 -0.000000258 23 6 0.000000009 0.000000393 0.000000304 24 6 0.000000742 0.000000951 0.000000431 25 6 0.000000753 0.000000292 -0.000000042 26 6 0.000000644 0.000000336 0.000000066 27 6 0.000001287 0.000001530 0.000000754 28 6 0.000001690 0.000001996 0.000000808 29 6 0.000001302 0.000001227 0.000000526 30 6 0.000000577 0.000000044 -0.000000074 31 6 0.000000337 -0.000000373 -0.000000419 32 1 -0.000003181 0.000003185 0.000002947 33 1 -0.000002339 0.000000914 0.000001190 34 1 0.000000573 0.000000528 0.000000119 35 1 0.000000440 -0.000002035 -0.000001450 36 1 -0.000000869 -0.000003542 -0.000002172 37 1 -0.000001520 -0.000002342 -0.000001166 38 1 -0.000001501 -0.000001146 -0.000000384 39 1 0.000001374 0.000001873 0.000000894 40 1 0.000001369 0.000000658 0.000000123 41 1 0.000001634 0.000002131 0.000001037 42 1 0.000001620 0.000001596 0.000000662 43 1 0.000000305 -0.000000568 -0.000000442 44 1 -0.000001910 -0.000001073 -0.000000157 45 1 -0.000001821 -0.000000725 -0.000000056 46 1 0.000002947 -0.000000334 -0.000000944 47 1 0.000002966 -0.000001911 -0.000002012 48 1 0.000002844 -0.000000823 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000034 Search for a local minimum. Step number 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= -3.23D-11 DEPred=-8.89D-12 R= 3.63D+00 Trust test= 3.63D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.42638863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000021 0.000004 NO Predicted change in Energy=-8.905481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460357 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051927 11.675311 5.531693 11 6 0 1.478431 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088982 6.423681 10.051639 22 6 0 0.858283 5.861458 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360344 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018659 11.706866 6.015551 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975453 37 1 0 -0.985533 6.858382 10.482487 38 1 0 0.698628 5.841816 11.965731 39 1 0 3.168215 4.945570 8.554076 40 1 0 1.458406 5.944577 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343692 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070834 3.049362 1.349025 7 N 7.599720 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183441 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052530 3.007926 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664045 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550589 6.884269 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836074 5.538520 7.058375 25 C 4.973173 7.935831 8.919423 4.408846 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895240 6.558663 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783312 37 H 4.427794 8.671797 11.301126 6.508284 7.186916 38 H 6.778389 10.746540 12.590844 7.903401 8.684972 39 H 7.116041 9.694847 9.675305 5.733480 7.398492 40 H 4.910520 7.321660 7.927360 3.573645 5.574311 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540784 2.597672 5.136546 47 H 3.519789 4.382471 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249057 6.472282 1.163106 8.961506 20 C 5.543227 7.773825 2.454793 5.390105 6.759356 21 C 6.428040 8.687604 3.724288 4.831489 7.607552 22 C 7.140845 9.393415 4.867669 3.508739 8.206828 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278071 8.416202 4.238681 3.510313 7.233313 25 C 5.461815 7.628893 2.857959 4.833288 6.554336 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833182 8.878417 3.348575 7.721187 8.143068 37 H 6.789352 9.014179 4.065525 5.637403 8.000890 38 H 7.960789 10.200343 5.828471 3.488161 8.998029 39 H 6.553278 8.562946 4.881167 3.491555 7.378193 40 H 5.082691 7.124956 2.510173 5.649857 6.142124 41 H 4.087128 4.311840 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464058 6.130410 6.765715 22 C 9.145673 7.396435 7.525159 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769337 6.535601 6.570653 6.833227 25 C 7.307359 5.578855 5.286452 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520498 6.465011 6.754727 6.299437 7.054215 38 H 9.978335 8.251561 8.485369 8.259167 8.860077 39 H 8.524676 7.238998 6.883358 7.046531 7.167082 40 H 6.771542 5.112199 4.579726 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745341 7.059652 33 H 5.679146 7.568713 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867070 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911568 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242703 7.965922 7.218408 6.735234 33 H 9.003840 9.957538 10.011645 9.117087 8.071537 34 H 5.037918 5.927031 5.773605 4.665942 3.477663 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001611 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259356 6.092512 4.865230 47 H 6.812549 7.961431 8.093349 7.110571 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932383 12.768458 12.311793 39 H 8.082399 8.108502 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080033 8.276669 9.182663 5.566865 6.814253 38 H 10.967364 8.990331 10.795867 6.949313 8.936979 39 H 9.379712 7.272034 9.393632 4.964574 8.061609 40 H 7.076895 6.391880 7.492073 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738279 10.000999 7.256693 5.387790 42 H 11.086179 12.184630 13.839233 11.506457 9.451110 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972019 7.013505 8.967398 8.253078 6.073560 45 H 4.766375 5.423569 7.242288 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312123 3.970629 47 H 5.434126 7.013614 8.902069 7.516034 5.117396 48 H 6.732830 8.113100 9.909843 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192647 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755197930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211314148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3099 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3131 1472. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000160 -0.000003304 -0.000002152 2 9 -0.000000421 -0.000001551 -0.000000903 3 9 0.000002374 0.000003131 0.000001487 4 8 0.000000713 0.000000837 0.000000364 5 7 -0.000002240 0.000000766 0.000000890 6 7 -0.000002306 0.000001466 0.000001698 7 7 -0.000002996 0.000002289 0.000002367 8 7 0.000000475 -0.000000985 -0.000000783 9 7 -0.000000091 0.000001717 0.000001103 10 6 -0.000002846 0.000002506 0.000002242 11 6 -0.000002332 0.000001427 0.000001580 12 6 -0.000001591 -0.000000518 0.000000094 13 6 0.000000238 -0.000000053 -0.000000130 14 6 0.000000801 -0.000001378 -0.000001024 15 6 0.000002532 -0.000001045 -0.000001300 16 6 0.000000283 -0.000001671 -0.000001365 17 6 -0.000000500 -0.000002833 -0.000001822 18 6 -0.000000063 -0.000001665 -0.000000960 19 6 0.000000142 0.000000986 0.000000939 20 6 -0.000000039 -0.000000942 -0.000000526 21 6 -0.000000886 -0.000001368 -0.000000832 22 6 -0.000000914 -0.000000710 -0.000000265 23 6 -0.000000188 0.000000509 0.000000252 24 6 0.000000750 0.000000938 0.000000309 25 6 0.000000679 0.000000264 0.000000021 26 6 0.000000578 0.000000371 0.000000106 27 6 0.000001397 0.000001561 0.000000635 28 6 0.000001668 0.000001944 0.000000969 29 6 0.000001357 0.000001243 0.000000472 30 6 0.000000631 0.000000049 -0.000000171 31 6 0.000000172 -0.000000359 -0.000000217 32 1 -0.000003231 0.000003191 0.000002911 33 1 -0.000002375 0.000000878 0.000001192 34 1 0.000000586 0.000000474 0.000000263 35 1 0.000000403 -0.000002007 -0.000001457 36 1 -0.000000791 -0.000003567 -0.000002170 37 1 -0.000001501 -0.000002293 -0.000001166 38 1 -0.000001473 -0.000001122 -0.000000351 39 1 0.000001380 0.000001819 0.000000907 40 1 0.000001353 0.000000638 0.000000073 41 1 0.000001611 0.000002150 0.000001016 42 1 0.000001604 0.000001601 0.000000671 43 1 0.000000287 -0.000000561 -0.000000457 44 1 -0.000001944 -0.000001008 -0.000000273 45 1 -0.000001829 -0.000000716 0.000000020 46 1 0.000002913 -0.000000342 -0.000000964 47 1 0.000002943 -0.000001936 -0.000002028 48 1 0.000002847 -0.000000822 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001479 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 0.000000044 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= 1.55D-11 DEPred=-8.91D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.60958644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.273230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700013 2 9 0 -2.025400 10.793229 2.825092 3 9 0 2.451678 9.492866 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102096 6 7 0 2.097034 10.862113 5.947819 7 7 0 2.723917 12.460372 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675320 5.531694 11 6 0 1.478414 12.094221 4.228387 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088961 6.423722 10.051641 22 6 0 0.858303 5.861497 10.892577 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254642 5.360298 8.967728 25 6 0 1.298006 5.921758 8.135584 26 6 0 0.055864 9.646918 2.763071 27 6 0 1.196461 9.331183 2.025189 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706878 6.015551 33 1 0 0.832296 12.479284 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102447 8.975455 37 1 0 -0.985493 6.858459 10.482490 38 1 0 0.698666 5.841888 11.965736 39 1 0 3.168177 4.945490 8.554066 40 1 0 1.458369 5.944503 7.063044 41 1 0 1.968581 8.716737 2.471416 42 1 0 0.527764 10.969069 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058742 4.865904 45 1 0 -0.284885 10.075109 6.172403 46 1 0 -0.491633 6.482792 3.646402 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494758 2.820821 0.000000 6 N 5.900379 5.172101 6.070820 3.049360 1.349025 7 N 7.599709 5.296341 5.338190 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042050 8.930290 10.058121 10 C 7.183432 5.820904 5.936111 3.981188 2.079912 11 C 6.562084 3.992309 5.022229 3.733604 1.345459 12 C 4.052519 3.007925 5.791904 2.422980 1.441442 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664029 10.771535 6.005358 6.943303 22 C 6.076017 9.885446 11.550575 6.884255 7.844881 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836087 5.538533 7.058406 25 C 4.973170 7.935842 8.919438 4.408861 6.047641 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895238 6.558645 4.701457 3.121802 33 H 6.741797 3.376792 4.812254 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783299 37 H 4.427795 8.671768 11.301100 6.508256 7.186858 38 H 6.778391 10.746519 12.590822 7.903379 8.684929 39 H 7.116038 9.694866 9.675331 5.733504 7.398546 40 H 4.910515 7.321682 7.927392 3.573682 5.574375 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116278 2.312026 6.117377 3.363946 2.073312 45 H 3.467044 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136548 47 H 3.519801 4.382469 6.628259 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369993 0.000000 9 N 9.054775 11.118588 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609531 11.213239 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249067 6.472282 1.163106 8.961515 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428005 8.687569 3.724283 4.831489 7.607517 22 C 7.140816 9.393386 4.867666 3.508739 8.206799 23 C 7.074991 9.270481 5.075587 2.592414 8.036629 24 C 6.278110 8.416246 4.238683 3.510313 7.233359 25 C 5.461856 7.628937 2.857962 4.833288 6.554382 26 C 3.973121 4.237704 4.397291 11.261237 4.555877 27 C 4.306020 4.256418 5.162085 11.415142 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426380 29 C 6.075600 5.274462 7.189314 13.820896 6.123893 30 C 5.844858 5.255013 6.664907 13.702742 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215207 4.952792 1.886205 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833172 8.878403 3.348575 7.721184 8.143057 37 H 6.789291 9.014114 4.065518 5.637405 8.000825 38 H 7.960742 10.200292 5.828467 3.488161 8.997978 39 H 6.553342 8.563021 4.881171 3.491554 7.378270 40 H 5.082766 7.125034 2.510180 5.649858 6.142206 41 H 4.087116 4.311841 4.908376 10.601508 4.392282 42 H 7.013993 5.981905 8.265831 14.819538 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056102 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255333 8.881938 8.854905 8.891193 9.230866 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277773 6.320280 6.464041 6.130404 6.765718 22 C 9.145645 7.396413 7.525145 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271010 6.769358 6.535612 6.570655 6.833218 25 C 7.307396 5.578879 5.286466 5.210647 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332346 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684886 5.841256 4.953400 5.698801 37 H 8.520437 6.464963 6.754698 6.299427 7.054220 38 H 9.978289 8.251527 8.485347 8.259160 8.860081 39 H 8.524738 7.239035 6.883380 7.046536 7.167069 40 H 6.771611 5.112246 4.579756 4.582271 4.737699 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113295 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430581 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745353 7.059655 33 H 5.679145 7.568700 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824645 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365425 5.085516 4.956763 9.801683 6.065374 45 H 2.553871 3.867058 3.481349 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954984 7.855412 6.654595 27 C 8.633052 9.528046 9.278423 8.067622 6.997958 28 C 10.019373 10.912645 10.638098 9.406816 8.363932 29 C 10.783225 11.777597 11.630051 10.452844 9.326690 30 C 10.267798 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035384 10.113936 9.080417 7.826878 32 H 7.815000 8.242673 7.965932 7.218459 6.735284 33 H 9.003808 9.957512 10.011648 9.117121 8.071571 34 H 5.037902 5.927018 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961087 8.579661 7.317759 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011041 8.165872 8.486418 7.727044 6.498574 45 H 5.330995 6.429732 6.739304 6.040901 4.859007 46 H 6.418156 7.396986 7.259349 6.092498 4.865216 47 H 6.812562 7.961440 8.093348 7.110558 5.799014 48 H 7.820031 8.912542 8.891823 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219942 7.009740 7.080823 33 H 3.016673 3.475642 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273413 9.077513 10.450566 11.100057 10.459730 38 H 9.979002 10.546917 11.932361 12.768435 12.311770 39 H 8.082421 8.108527 9.392308 10.531099 10.517899 40 H 5.845055 6.076034 7.420167 8.429831 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495360 5.183614 5.218130 37 H 9.080005 8.276603 9.182604 5.566840 6.814242 38 H 10.967342 8.990278 10.795823 6.949294 8.936972 39 H 9.379733 7.272120 9.393689 4.964595 8.061615 40 H 7.076921 6.391967 7.492135 2.708627 5.603835 41 H 3.371056 5.069972 4.050954 3.173844 4.530289 42 H 3.392062 7.770664 4.605270 6.933632 6.069757 43 H 2.137511 7.887321 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625828 3.063587 47 H 4.436294 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305985 0.000000 40 H 4.755940 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738253 10.000978 7.256719 5.387824 42 H 11.086178 12.184602 13.839210 11.506481 9.451137 43 H 9.709743 11.110084 13.067570 11.484921 9.192097 44 H 5.972007 7.013459 8.967366 8.253112 6.073601 45 H 4.766361 5.423517 7.242253 6.626382 4.571004 46 H 5.816786 6.864192 8.428457 6.312106 3.970606 47 H 5.434139 7.013635 8.902085 7.516013 5.117369 48 H 6.732836 8.113102 9.909843 8.021464 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459290 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757383884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213499957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000373 -0.000003238 -0.000002089 2 9 -0.000000504 -0.000001514 -0.000000910 3 9 0.000002389 0.000003110 0.000001495 4 8 0.000000687 0.000000886 0.000000454 5 7 -0.000002061 0.000000766 0.000001200 6 7 -0.000002494 0.000001483 0.000001482 7 7 -0.000002925 0.000002459 0.000002268 8 7 0.000000403 -0.000001031 -0.000000763 9 7 -0.000000030 0.000001654 0.000001165 10 6 -0.000002909 0.000002348 0.000002439 11 6 -0.000002624 0.000001172 0.000001366 12 6 -0.000001388 -0.000000172 0.000000170 13 6 0.000000091 -0.000000155 -0.000000085 14 6 0.000000897 -0.000001208 -0.000001151 15 6 0.000002453 -0.000001139 -0.000001407 16 6 0.000000490 -0.000001829 -0.000001141 17 6 -0.000000369 -0.000002909 -0.000001783 18 6 -0.000000021 -0.000001574 -0.000001165 19 6 -0.000000181 0.000001220 0.000000659 20 6 -0.000000090 -0.000000886 -0.000000691 21 6 -0.000000840 -0.000001462 -0.000000654 22 6 -0.000000889 -0.000000753 -0.000000273 23 6 0.000000037 0.000000378 0.000000309 24 6 0.000000735 0.000000948 0.000000520 25 6 0.000000755 0.000000293 -0.000000017 26 6 0.000000651 0.000000330 0.000000052 27 6 0.000001263 0.000001530 0.000000776 28 6 0.000001698 0.000001994 0.000000801 29 6 0.000001299 0.000001228 0.000000524 30 6 0.000000563 0.000000046 -0.000000059 31 6 0.000000355 -0.000000387 -0.000000422 32 1 -0.000003161 0.000003189 0.000002953 33 1 -0.000002329 0.000000922 0.000001190 34 1 0.000000575 0.000000530 0.000000101 35 1 0.000000442 -0.000002038 -0.000001450 36 1 -0.000000886 -0.000003539 -0.000002163 37 1 -0.000001529 -0.000002345 -0.000001160 38 1 -0.000001503 -0.000001149 -0.000000402 39 1 0.000001358 0.000001887 0.000000900 40 1 0.000001373 0.000000659 0.000000133 41 1 0.000001632 0.000002133 0.000001035 42 1 0.000001622 0.000001597 0.000000656 43 1 0.000000306 -0.000000567 -0.000000442 44 1 -0.000001905 -0.000001083 -0.000000143 45 1 -0.000001817 -0.000000724 -0.000000077 46 1 0.000002946 -0.000000330 -0.000000942 47 1 0.000002967 -0.000001909 -0.000002011 48 1 0.000002844 -0.000000823 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000044 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= -7.28D-12 DEPred=-1.27D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.90960287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.425679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723937 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423678 10.051639 22 6 0 0.858282 5.861455 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360347 8.967736 25 6 0 1.298028 5.921804 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985535 6.858378 10.482487 38 1 0 0.698626 5.841812 11.965730 39 1 0 3.168217 4.945575 8.554077 40 1 0 1.458409 5.944581 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900387 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930292 10.058117 10 C 7.183441 5.820906 5.936126 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007925 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884270 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701455 3.121802 33 H 6.741811 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671799 11.301128 6.508286 7.186919 38 H 6.778389 10.746541 12.590846 7.903403 8.684974 39 H 7.116041 9.694847 9.675304 5.733479 7.398489 40 H 4.910520 7.321659 7.927359 3.573643 5.574308 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428041 8.687606 3.724288 4.831489 7.607554 22 C 7.140846 9.393417 4.867669 3.508739 8.206830 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278069 8.416199 4.238681 3.510313 7.233311 25 C 5.461813 7.628891 2.857959 4.833288 6.554333 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702744 6.084067 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789355 9.014183 4.065526 5.637403 8.000894 38 H 7.960792 10.200346 5.828472 3.488161 8.998032 39 H 6.553275 8.562942 4.881167 3.491555 7.378189 40 H 5.082687 7.124951 2.510173 5.649857 6.142119 41 H 4.087129 4.311839 4.908374 10.601511 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227622 4.916969 5.465817 21 C 8.277808 6.320309 6.464059 6.130410 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905338 24 C 8.270972 6.769336 6.535600 6.570653 6.833227 25 C 7.307357 5.578854 5.286451 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520502 6.465014 6.754728 6.299438 7.054214 38 H 9.978337 8.251563 8.485370 8.259167 8.860077 39 H 8.524672 7.238996 6.883357 7.046531 7.167083 40 H 6.771538 5.112197 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976493 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363917 29 C 10.783242 11.777612 11.630054 10.452831 9.326676 30 C 10.267815 11.365253 11.381504 10.296976 9.078112 31 C 8.911569 10.035400 10.113939 9.080406 7.826865 32 H 7.815037 8.242704 7.965922 7.218405 6.735231 33 H 9.003842 9.957540 10.011645 9.117086 8.071535 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384377 7.524868 6.151454 36 H 2.939957 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667139 11.470237 10.367497 43 H 11.001612 12.151911 12.251219 11.212005 9.959651 44 H 7.011068 8.165893 8.486419 7.727023 6.498552 45 H 5.331025 6.429756 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865231 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219957 7.009754 7.080834 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450596 11.100087 10.459761 38 H 9.979025 10.546940 11.932385 12.768459 12.311794 39 H 8.082398 8.108501 9.392282 10.531074 10.517876 40 H 5.845025 6.076000 7.420136 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080035 8.276672 9.182667 5.566867 6.814253 38 H 10.967366 8.990334 10.795869 6.949315 8.936979 39 H 9.379711 7.272030 9.393629 4.964573 8.061609 40 H 7.076894 6.391875 7.492069 2.708588 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770681 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256692 5.387788 42 H 11.086179 12.184632 13.839235 11.506456 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972019 7.013508 8.967400 8.253076 6.073558 45 H 4.766375 5.423572 7.242291 6.626342 4.570953 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117398 48 H 6.732830 8.113100 9.909843 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755033323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211149546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3085. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1278 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000187 -0.000003296 -0.000002177 2 9 -0.000000392 -0.000001557 -0.000000919 3 9 0.000002384 0.000003128 0.000001475 4 8 0.000000700 0.000000838 0.000000354 5 7 -0.000002151 0.000000777 0.000000898 6 7 -0.000002355 0.000001507 0.000001621 7 7 -0.000002950 0.000002366 0.000002285 8 7 0.000000405 -0.000000976 -0.000000732 9 7 -0.000000068 0.000001705 0.000001124 10 6 -0.000002869 0.000002415 0.000002348 11 6 -0.000002430 0.000001360 0.000001637 12 6 -0.000001592 -0.000000525 0.000000093 13 6 0.000000268 -0.000000006 -0.000000144 14 6 0.000000777 -0.000001402 -0.000001017 15 6 0.000002549 -0.000001038 -0.000001290 16 6 0.000000348 -0.000001683 -0.000001350 17 6 -0.000000478 -0.000002844 -0.000001803 18 6 -0.000000022 -0.000001652 -0.000001043 19 6 0.000000022 0.000001053 0.000000832 20 6 -0.000000048 -0.000000945 -0.000000525 21 6 -0.000000868 -0.000001375 -0.000000814 22 6 -0.000000827 -0.000000752 -0.000000287 23 6 -0.000000165 0.000000497 0.000000294 24 6 0.000000737 0.000000940 0.000000372 25 6 0.000000704 0.000000242 0.000000040 26 6 0.000000574 0.000000374 0.000000107 27 6 0.000001393 0.000001563 0.000000641 28 6 0.000001664 0.000001931 0.000000998 29 6 0.000001356 0.000001252 0.000000453 30 6 0.000000627 0.000000050 -0.000000167 31 6 0.000000151 -0.000000362 -0.000000175 32 1 -0.000003211 0.000003209 0.000002902 33 1 -0.000002358 0.000000880 0.000001191 34 1 0.000000588 0.000000469 0.000000276 35 1 0.000000398 -0.000002005 -0.000001459 36 1 -0.000000795 -0.000003575 -0.000002159 37 1 -0.000001521 -0.000002294 -0.000001167 38 1 -0.000001488 -0.000001127 -0.000000377 39 1 0.000001364 0.000001842 0.000000908 40 1 0.000001353 0.000000653 0.000000071 41 1 0.000001609 0.000002153 0.000001009 42 1 0.000001602 0.000001601 0.000000669 43 1 0.000000288 -0.000000560 -0.000000460 44 1 -0.000001940 -0.000001014 -0.000000282 45 1 -0.000001832 -0.000000713 0.000000014 46 1 0.000002903 -0.000000340 -0.000000967 47 1 0.000002937 -0.000001941 -0.000002029 48 1 0.000002846 -0.000000824 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000032 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= 5.00D-12 DEPred=-1.43D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.81847484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.184152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044066 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947820 7 7 0 2.723925 12.460366 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815124 4.275752 11.919162 10 6 0 3.051921 11.675316 5.531694 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747219 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423707 10.051640 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254650 5.360316 8.967731 25 6 0 1.298014 5.921775 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832305 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739348 7.102443 8.975453 37 1 0 -0.985508 6.858431 10.482489 38 1 0 0.698651 5.841862 11.965734 39 1 0 3.168191 4.945520 8.554070 40 1 0 1.458383 5.944531 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338194 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058119 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562090 3.992309 5.022230 3.733600 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664034 10.771541 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844891 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058394 25 C 4.973171 7.935837 8.919433 4.408856 6.047628 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558653 4.701456 3.121802 33 H 6.741803 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783305 37 H 4.427795 8.671778 11.301110 6.508267 7.186879 38 H 6.778390 10.746526 12.590831 7.903388 8.684944 39 H 7.116039 9.694859 9.675322 5.733495 7.398526 40 H 4.910517 7.321674 7.927381 3.573668 5.574351 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117379 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828676 3.158156 10.330159 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249062 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428017 8.687581 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206809 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278095 8.416229 4.238682 3.510313 7.233341 25 C 5.461840 7.628920 2.857961 4.833288 6.554364 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788531 6.517170 12.725477 5.426386 29 C 6.075605 5.274465 7.189313 13.820897 6.123898 30 C 5.844861 5.255016 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488345 5.351301 32 H 2.100195 2.150191 6.305852 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789313 9.014138 4.065520 5.637404 8.000849 38 H 7.960759 10.200310 5.828468 3.488161 8.997996 39 H 6.553318 8.562993 4.881170 3.491554 7.378240 40 H 5.082737 7.125005 2.510178 5.649857 6.142175 41 H 4.087121 4.311842 4.908375 10.601510 4.392286 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837732 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227621 4.916969 5.465816 21 C 8.277784 6.320290 6.464047 6.130406 6.765717 22 C 9.145655 7.396421 7.525150 7.324776 7.873888 23 C 9.144788 7.595420 7.558363 7.516197 7.905335 24 C 8.270996 6.769350 6.535608 6.570654 6.833222 25 C 7.307382 5.578870 5.286460 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332342 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953399 5.698798 37 H 8.520460 6.464981 6.754708 6.299430 7.054218 38 H 9.978305 8.251540 8.485355 8.259162 8.860080 39 H 8.524714 7.239021 6.883372 7.046534 7.167074 40 H 6.771585 5.112228 4.579745 4.582269 4.737705 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323755 6.092044 5.430716 6.189909 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209228 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574170 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085521 4.956765 9.801682 6.065376 45 H 2.553872 3.867063 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911558 10.035389 10.113937 9.080413 7.826873 32 H 7.815013 8.242683 7.965927 7.218439 6.735265 33 H 9.003819 9.957521 10.011647 9.117108 8.071558 34 H 5.037907 5.927023 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861966 12.843976 12.667137 11.470245 10.367507 43 H 11.001601 12.151900 12.251217 11.212012 9.959659 44 H 7.011051 8.165879 8.486418 7.727036 6.498566 45 H 5.331005 6.429740 6.739303 6.040892 4.858997 46 H 6.418156 7.396987 7.259352 6.092504 4.865222 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219948 7.009746 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273423 9.077523 10.450577 11.100068 10.459740 38 H 9.979010 10.546925 11.932369 12.768444 12.311778 39 H 8.082413 8.108518 9.392300 10.531090 10.517891 40 H 5.845044 6.076022 7.420156 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080015 8.276627 9.182626 5.566849 6.814246 38 H 10.967350 8.990297 10.795838 6.949301 8.936974 39 H 9.379725 7.272087 9.393668 4.964587 8.061613 40 H 7.076911 6.391934 7.492112 2.708614 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770671 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638414 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143964 2.625829 3.063587 47 H 4.436293 8.521726 6.748875 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256710 5.387812 42 H 11.086178 12.184612 13.839219 11.506473 9.451127 43 H 9.709744 11.110094 13.067578 11.484914 9.192088 44 H 5.972012 7.013476 8.967378 8.253099 6.073585 45 H 4.766367 5.423536 7.242266 6.626368 4.570986 46 H 5.816784 6.864190 8.428456 6.312113 3.970615 47 H 5.434134 7.013627 8.902079 7.516022 5.117380 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540991 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756578264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212694405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000003272 -0.000002101 2 9 -0.000000487 -0.000001520 -0.000000918 3 9 0.000002372 0.000003119 0.000001499 4 8 0.000000691 0.000000878 0.000000402 5 7 -0.000002145 0.000000772 0.000001095 6 7 -0.000002389 0.000001444 0.000001579 7 7 -0.000002989 0.000002373 0.000002314 8 7 0.000000458 -0.000001027 -0.000000812 9 7 -0.000000022 0.000001654 0.000001171 10 6 -0.000002902 0.000002425 0.000002364 11 6 -0.000002482 0.000001282 0.000001398 12 6 -0.000001464 -0.000000281 0.000000163 13 6 0.000000151 -0.000000126 -0.000000077 14 6 0.000000870 -0.000001268 -0.000001099 15 6 0.000002473 -0.000001112 -0.000001379 16 6 0.000000389 -0.000001757 -0.000001219 17 6 -0.000000450 -0.000002884 -0.000001796 18 6 -0.000000067 -0.000001588 -0.000001072 19 6 -0.000000286 0.000001274 0.000000562 20 6 -0.000000074 -0.000000899 -0.000000652 21 6 -0.000000844 -0.000001456 -0.000000623 22 6 -0.000000775 -0.000000809 -0.000000322 23 6 0.000000050 0.000000371 0.000000361 24 6 0.000000734 0.000000943 0.000000613 25 6 0.000000806 0.000000256 -0.000000009 26 6 0.000000649 0.000000342 0.000000069 27 6 0.000001306 0.000001537 0.000000728 28 6 0.000001698 0.000001979 0.000000836 29 6 0.000001310 0.000001230 0.000000517 30 6 0.000000590 0.000000045 -0.000000099 31 6 0.000000292 -0.000000366 -0.000000368 32 1 -0.000003195 0.000003185 0.000002940 33 1 -0.000002348 0.000000902 0.000001185 34 1 0.000000564 0.000000526 0.000000147 35 1 0.000000439 -0.000002031 -0.000001452 36 1 -0.000000859 -0.000003551 -0.000002164 37 1 -0.000001540 -0.000002334 -0.000001169 38 1 -0.000001517 -0.000001143 -0.000000421 39 1 0.000001341 0.000001898 0.000000893 40 1 0.000001365 0.000000671 0.000000095 41 1 0.000001627 0.000002136 0.000001035 42 1 0.000001616 0.000001596 0.000000663 43 1 0.000000302 -0.000000566 -0.000000444 44 1 -0.000001910 -0.000001060 -0.000000179 45 1 -0.000001819 -0.000000717 -0.000000037 46 1 0.000002940 -0.000000333 -0.000000947 47 1 0.000002963 -0.000001915 -0.000002015 48 1 0.000002845 -0.000000823 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000041 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= 1.77D-11 DEPred=-6.18D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.47340953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.252747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979337 6.700015 2 9 0 -2.025395 10.793244 2.825098 3 9 0 2.451659 9.492839 0.044057 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086029 11.149279 5.102093 6 7 0 2.097043 10.862113 5.947820 7 7 0 2.723941 12.460353 4.473061 8 7 0 -0.528070 7.361690 6.474259 9 7 0 3.815125 4.275758 11.919165 10 6 0 3.051932 11.675309 5.531690 11 6 0 1.478436 12.094208 4.228374 12 6 0 -0.145744 10.401608 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387628 8.317746 4.367630 15 6 0 -1.372946 7.095183 3.442901 16 6 0 -1.517967 7.870665 5.795372 17 6 0 -2.201400 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762378 19 6 0 3.017750 4.747224 11.215795 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088991 6.423665 10.051639 22 6 0 0.858275 5.861443 10.892575 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254672 5.360361 8.967738 25 6 0 1.298034 5.921818 8.135594 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196452 9.331172 2.025183 28 6 0 1.340227 9.811698 0.731400 29 6 0 0.380223 10.610014 0.125273 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018664 11.706864 6.015549 33 1 0 0.832323 12.479269 3.452381 34 1 0 0.863561 7.954281 5.347328 35 1 0 -2.244385 8.950303 4.120633 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985548 6.858354 10.482486 38 1 0 0.698614 5.841788 11.965729 39 1 0 3.168229 4.945600 8.554081 40 1 0 1.458420 5.944605 7.063059 41 1 0 1.968569 8.716723 2.471408 42 1 0 0.527752 10.969053 -0.887543 43 1 0 -1.546210 11.552202 0.428219 44 1 0 -0.971797 11.058753 4.865908 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491644 6.482801 3.646401 47 1 0 -2.267374 6.486090 3.597066 48 1 0 -1.343696 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872006 5.494767 2.820818 0.000000 6 N 5.900392 5.172102 6.070839 3.049363 1.349025 7 N 7.599726 5.296341 5.338197 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042054 8.930293 10.058117 10 C 7.183446 5.820905 5.936129 3.981185 2.079912 11 C 6.562102 3.992308 5.022230 3.733592 1.345459 12 C 4.052535 3.007925 5.791909 2.422979 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744945 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760775 4.033853 5.280177 19 C 8.185551 11.506150 12.151093 7.896969 9.060640 20 C 3.980607 7.581422 9.433486 4.692539 5.971663 21 C 4.701471 8.664051 10.771556 6.005381 6.943349 22 C 6.076017 9.885465 11.550596 6.884275 7.844919 23 C 6.760733 10.151470 11.126325 6.686706 7.898273 24 C 6.290508 9.250255 9.836070 5.538515 7.058364 25 C 4.973173 7.935827 8.919418 4.408840 6.047596 26 C 5.252983 2.376876 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575623 28 C 7.601593 4.083432 1.345136 4.031297 4.577849 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921914 2.347262 3.613300 4.794862 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972927 6.895240 6.558668 4.701455 3.121802 33 H 6.741816 3.376791 4.812243 4.220640 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783319 37 H 4.427793 8.671807 11.301137 6.508295 7.186939 38 H 6.778389 10.746547 12.590854 7.903409 8.684989 39 H 7.116042 9.694840 9.675296 5.733471 7.398473 40 H 4.910522 7.321652 7.927350 3.573631 5.574288 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884020 4.509231 2.597788 5.988425 6.018297 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116296 2.312027 6.117384 3.363946 2.073313 45 H 3.467063 3.840518 6.736786 2.723478 2.044203 46 H 4.223228 4.648317 5.540779 2.597673 5.136546 47 H 3.519784 4.382473 6.628248 3.930017 5.937655 48 H 4.645530 3.479585 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609526 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701333 6.828671 3.158159 10.330164 6.702248 16 C 4.694710 6.388077 1.303779 8.880657 5.952212 17 C 5.970725 7.986581 2.304866 7.760596 7.291206 18 C 5.179651 7.298708 1.376074 6.856900 6.481161 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543229 7.773827 2.454793 5.390106 6.759358 21 C 6.428054 8.687619 3.724289 4.831488 7.607568 22 C 7.140858 9.393428 4.867670 3.508739 8.206842 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278059 8.416188 4.238680 3.510313 7.233299 25 C 5.461802 7.628879 2.857958 4.833288 6.554321 26 C 3.973128 4.237702 4.397291 11.261239 4.555882 27 C 4.306034 4.256418 5.162084 11.415146 4.607969 28 C 5.374680 4.788534 6.517169 12.725480 5.426395 29 C 6.075614 5.274469 7.189313 13.820899 6.123907 30 C 5.844867 5.255018 6.664907 13.702744 6.084067 31 C 4.863506 4.757729 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215207 4.952781 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878424 3.348575 7.721188 8.143075 37 H 6.789377 9.014205 4.065528 5.637402 8.000917 38 H 7.960809 10.200364 5.828473 3.488160 8.998051 39 H 6.553255 8.562921 4.881166 3.491555 7.378167 40 H 5.082664 7.124928 2.510171 5.649856 6.142095 41 H 4.087132 4.311840 4.908374 10.601512 4.392293 42 H 7.014008 5.981914 8.265830 14.819541 6.933747 43 H 6.649475 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740974 9.136072 3.755716 46 H 5.583565 6.837725 2.961512 9.584254 6.563032 47 H 6.612394 7.834054 3.474204 10.542281 7.678918 48 H 6.031914 6.810611 4.159312 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731241 4.782363 3.914766 4.693072 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230872 20 C 7.302621 5.296240 5.227623 4.916970 5.465818 21 C 8.277819 6.320317 6.464065 6.130412 6.765714 22 C 9.145684 7.396444 7.525165 7.324781 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905339 24 C 8.270962 6.769329 6.535596 6.570652 6.833230 25 C 7.307346 5.578846 5.286446 5.210644 5.525603 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499371 5.047048 4.346427 5.135892 5.141429 30 C 4.216908 4.365987 3.844300 4.425987 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818219 34 H 4.332335 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684903 5.841263 4.953399 5.698792 37 H 8.520522 6.465029 6.754738 6.299441 7.054212 38 H 9.978353 8.251574 8.485377 8.259169 8.860076 39 H 8.524654 7.238984 6.883350 7.046529 7.167087 40 H 6.771518 5.112182 4.579714 4.582262 4.737721 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323756 6.092047 5.430716 6.189907 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718162 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577019 8.976494 8.526250 12.819069 9.499195 30 C 5.863993 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739376 7.894316 6.994676 8.745340 7.059654 33 H 5.679146 7.568718 7.151869 11.172788 7.997382 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048100 9.606400 13.834813 10.572077 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365429 5.085531 4.956771 9.801681 6.065379 45 H 2.553875 3.867076 3.481358 8.045468 4.411942 46 H 2.756372 4.800559 4.171948 8.521960 5.053760 47 H 2.703925 4.534186 4.422465 9.434046 5.598214 48 H 3.435145 5.727663 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954987 7.855397 6.654576 27 C 8.633073 9.528066 9.278426 8.067605 6.997939 28 C 10.019395 10.912666 10.638101 9.406799 8.363912 29 C 10.783247 11.777617 11.630054 10.452828 9.326672 30 C 10.267820 11.365257 11.381504 10.296972 9.078108 31 C 8.911574 10.035404 10.113939 9.080402 7.826861 32 H 7.815052 8.242718 7.965922 7.218392 6.735219 33 H 9.003852 9.957549 10.011645 9.117076 8.071526 34 H 5.037923 5.927036 5.773606 4.665938 3.477657 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939955 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317741 6.351702 42 H 11.861982 12.843991 12.667139 11.470233 10.367493 43 H 11.001617 12.151915 12.251219 11.212002 9.959648 44 H 7.011076 8.165899 8.486418 7.727016 6.498545 45 H 5.331035 6.429763 6.739303 6.040869 4.858971 46 H 6.418154 7.396987 7.259359 6.092516 4.865235 47 H 6.812544 7.961427 8.093350 7.110576 5.799033 48 H 7.820030 8.912544 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219960 7.009756 7.080834 33 H 3.016661 3.475629 3.844170 3.842936 3.421601 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588924 10.018010 9.196487 37 H 8.273452 9.077551 10.450605 11.100096 10.459769 38 H 9.979032 10.546948 11.932392 12.768467 12.311801 39 H 8.082391 8.108493 9.392275 10.531067 10.517869 40 H 5.845015 6.075991 7.420126 8.429794 8.270157 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733365 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330418 3.686629 4.789001 5.494759 5.261224 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207448 3.968767 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948037 4.905845 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826259 8.696701 8.495383 5.183620 5.218129 37 H 9.080044 8.276697 9.182685 5.566875 6.814256 38 H 10.967372 8.990355 10.795884 6.949320 8.936981 39 H 9.379704 7.272006 9.393613 4.964566 8.061607 40 H 7.076886 6.391850 7.492050 2.708576 5.603825 41 H 3.371056 5.069987 4.050940 3.173843 4.530286 42 H 3.392062 7.770683 4.605264 6.933631 6.069755 43 H 2.137511 7.887331 3.957579 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549038 3.051991 46 H 4.262054 7.297025 6.143953 2.625831 3.063587 47 H 4.436293 8.521726 6.748870 3.875791 2.519325 48 H 3.083325 7.767557 5.618451 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256684 5.387778 42 H 11.086179 12.184641 13.839242 11.506449 9.451100 43 H 9.709748 11.110123 13.067601 11.484892 9.192064 44 H 5.972023 7.013522 8.967410 8.253065 6.073544 45 H 4.766381 5.423589 7.242301 6.626329 4.570937 46 H 5.816780 6.864185 8.428454 6.312130 3.970637 47 H 5.434121 7.013606 8.902063 7.516042 5.117407 48 H 6.732827 8.113099 9.909842 8.021481 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946334 4.501836 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459278 6.096526 4.759945 4.396381 47 H 4.917930 6.929747 6.018900 4.919118 4.841877 48 H 3.562172 5.192644 4.591943 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754212342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210328613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2499 509. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003308 -0.000002144 2 9 -0.000000419 -0.000001552 -0.000000907 3 9 0.000002388 0.000003128 0.000001474 4 8 0.000000686 0.000000830 0.000000355 5 7 -0.000002165 0.000000674 0.000000969 6 7 -0.000002396 0.000001540 0.000001561 7 7 -0.000002855 0.000002364 0.000002350 8 7 0.000000439 -0.000000976 -0.000000764 9 7 -0.000000122 0.000001738 0.000001075 10 6 -0.000002876 0.000002441 0.000002304 11 6 -0.000002451 0.000001363 0.000001654 12 6 -0.000001565 -0.000000509 0.000000109 13 6 0.000000284 -0.000000010 -0.000000136 14 6 0.000000785 -0.000001400 -0.000001040 15 6 0.000002552 -0.000001030 -0.000001284 16 6 0.000000394 -0.000001715 -0.000001283 17 6 -0.000000560 -0.000002826 -0.000001796 18 6 -0.000000029 -0.000001621 -0.000001137 19 6 0.000000155 0.000000974 0.000000950 20 6 -0.000000034 -0.000000959 -0.000000477 21 6 -0.000000916 -0.000001354 -0.000000801 22 6 -0.000000870 -0.000000731 -0.000000283 23 6 -0.000000174 0.000000501 0.000000290 24 6 0.000000748 0.000000941 0.000000331 25 6 0.000000712 0.000000247 -0.000000029 26 6 0.000000531 0.000000392 0.000000123 27 6 0.000001389 0.000001563 0.000000650 28 6 0.000001673 0.000001941 0.000000973 29 6 0.000001321 0.000001264 0.000000474 30 6 0.000000639 0.000000037 -0.000000157 31 6 0.000000216 -0.000000372 -0.000000226 32 1 -0.000003215 0.000003207 0.000002903 33 1 -0.000002394 0.000000895 0.000001147 34 1 0.000000588 0.000000478 0.000000271 35 1 0.000000390 -0.000002004 -0.000001459 36 1 -0.000000785 -0.000003575 -0.000002160 37 1 -0.000001506 -0.000002292 -0.000001178 38 1 -0.000001486 -0.000001122 -0.000000351 39 1 0.000001378 0.000001827 0.000000900 40 1 0.000001342 0.000000649 0.000000083 41 1 0.000001617 0.000002147 0.000001016 42 1 0.000001605 0.000001599 0.000000670 43 1 0.000000294 -0.000000565 -0.000000459 44 1 -0.000001942 -0.000001009 -0.000000290 45 1 -0.000001833 -0.000000702 -0.000000003 46 1 0.000002900 -0.000000339 -0.000000967 47 1 0.000002933 -0.000001946 -0.000002031 48 1 0.000002846 -0.000000825 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001480 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 0.000000039 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.77D-11 DEPred=-1.25D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.87879654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 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2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 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2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 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D48 -0.03704 -0.00000 0.00000 -0.00000 -0.00000 -0.03704 D49 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D50 2.03826 0.00000 0.00000 -0.00000 -0.00000 2.03826 D51 -1.06289 0.00000 0.00000 -0.00000 -0.00000 -1.06289 D52 -2.14329 -0.00000 0.00000 -0.00000 -0.00000 -2.14330 D53 1.03874 -0.00000 0.00000 -0.00000 -0.00000 1.03873 D54 1.00439 -0.00000 0.00000 0.00000 0.00000 1.00439 D55 3.10156 -0.00000 0.00000 0.00000 0.00000 3.10156 D56 -1.08607 -0.00000 0.00000 0.00000 0.00000 -1.08607 D57 -1.11502 0.00000 0.00000 0.00000 0.00000 -1.11501 D58 0.98215 0.00000 0.00000 0.00000 0.00000 0.98216 D59 3.07771 0.00000 0.00000 0.00000 0.00000 3.07771 D60 3.09041 -0.00000 0.00000 0.00000 0.00000 3.09041 D61 -1.09561 0.00000 0.00000 0.00000 0.00000 -1.09561 D62 0.99995 -0.00000 0.00000 0.00000 0.00000 0.99995 D63 2.33821 -0.00000 0.00000 -0.00001 -0.00001 2.33821 D64 -0.80416 -0.00000 0.00000 -0.00000 -0.00000 -0.80416 D65 -1.81086 -0.00000 0.00000 -0.00001 -0.00001 -1.81086 D66 1.32996 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0.00000 0.00000 0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.052488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979336 6.700013 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097037 10.862110 5.947821 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275756 11.919163 10 6 0 3.051923 11.675313 5.531695 11 6 0 1.478424 12.094215 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295548 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088971 6.423703 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036641 5.325515 10.352124 24 6 0 2.254653 5.360321 8.967732 25 6 0 1.298016 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731406 29 6 0 0.380229 10.610022 0.125277 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018655 11.706868 6.015553 33 1 0 0.832309 12.479279 3.452395 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739349 7.102438 8.975452 37 1 0 -0.985512 6.858424 10.482488 38 1 0 0.698648 5.841856 11.965733 39 1 0 3.168196 4.945530 8.554071 40 1 0 1.458387 5.944538 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971803 11.058746 4.865904 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267368 6.486082 3.597058 48 1 0 -1.343686 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409642 3.872007 5.494762 2.820820 0.000000 6 N 5.900385 5.172102 6.070828 3.049361 1.349025 7 N 7.599717 5.296343 5.338194 4.397078 2.190286 8 N 2.553981 5.228183 7.400546 2.733885 4.339813 9 N 9.345938 12.621066 13.042051 8.930290 10.058116 10 C 7.183438 5.820905 5.936119 3.981186 2.079912 11 C 6.562093 3.992310 5.022231 3.733599 1.345459 12 C 4.052527 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650537 2.942637 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760774 4.033850 5.280171 19 C 8.185550 11.506147 12.151090 7.896967 9.060639 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771542 6.005365 6.943316 22 C 6.076017 9.885451 11.550582 6.884261 7.844891 23 C 6.760732 10.151467 11.126323 6.686703 7.898270 24 C 6.290505 9.250264 9.836081 5.538526 7.058388 25 C 4.973171 7.935836 8.919431 4.408853 6.047623 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577844 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972920 6.895240 6.558655 4.701455 3.121802 33 H 6.741806 3.376794 4.812251 4.220650 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671780 11.301112 6.508269 7.186883 38 H 6.778390 10.746527 12.590832 7.903389 8.684946 39 H 7.116039 9.694857 9.675319 5.733492 7.398518 40 H 4.910517 7.321672 7.927377 3.573664 5.574343 41 H 6.562864 4.515395 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116288 2.312026 6.117378 3.363946 2.073313 45 H 3.467052 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648318 5.540790 2.597673 5.136548 47 H 3.519793 4.382470 6.628255 3.930017 5.937655 48 H 4.645535 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369988 0.000000 9 N 9.054767 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837580 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158157 10.330161 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970715 7.986571 2.304866 7.760596 7.291196 18 C 5.179644 7.298703 1.376074 6.856900 6.481155 19 C 8.123490 10.249057 6.472282 1.163106 8.961505 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206808 23 C 7.074985 9.270473 5.075588 2.592414 8.036620 24 C 6.278087 8.416221 4.238682 3.510313 7.233332 25 C 5.461833 7.628913 2.857961 4.833288 6.554356 26 C 3.973124 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162084 11.415143 4.607963 28 C 5.374670 4.788532 6.517169 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255017 6.664906 13.702741 6.084063 31 C 4.863503 4.757730 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833178 8.878411 3.348575 7.721185 8.143063 37 H 6.789316 9.014142 4.065521 5.637404 8.000853 38 H 7.960760 10.200312 5.828469 3.488161 8.997997 39 H 6.553308 8.562981 4.881170 3.491554 7.378228 40 H 5.082727 7.124994 2.510177 5.649857 6.142164 41 H 4.087122 4.311841 4.908375 10.601509 4.392286 42 H 7.014000 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584249 6.563033 47 H 6.612393 7.834058 3.474205 10.542281 7.678919 48 H 6.031910 6.810614 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319498 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881936 8.854905 8.891194 9.230869 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320291 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270990 6.769347 6.535606 6.570654 6.833224 25 C 7.307376 5.578867 5.286459 5.210646 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520464 6.464985 6.754710 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524705 7.239016 6.883370 7.046534 7.167077 40 H 6.771576 5.112223 4.579742 4.582268 4.737708 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894307 6.994671 8.745341 7.059650 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144300 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761322 8.637666 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801681 6.065376 45 H 2.553872 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422469 9.434046 5.598217 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855407 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638098 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326683 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815013 8.242682 7.965921 7.218429 6.735256 33 H 9.003820 9.957522 10.011644 9.117102 8.071553 34 H 5.037908 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289149 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961094 8.579662 7.317752 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486417 7.727034 6.498564 45 H 5.331007 6.429741 6.739302 6.040889 4.858994 46 H 6.418156 7.396987 7.259354 6.092506 4.865224 47 H 6.812557 7.961438 8.093351 7.110566 5.799022 48 H 7.820031 8.912543 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009748 7.080829 33 H 3.016670 3.475638 3.844177 3.842942 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022316 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905852 0.000000 35 H 2.820245 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696689 8.495370 5.183616 5.218130 37 H 9.080017 8.276630 9.182630 5.566851 6.814246 38 H 10.967351 8.990298 10.795840 6.949302 8.936974 39 H 9.379722 7.272074 9.393660 4.964585 8.061613 40 H 7.076909 6.391922 7.492104 2.708610 5.603832 41 H 3.371056 5.069978 4.050949 3.173844 4.530288 42 H 3.392062 7.770673 4.605269 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738265 10.000988 7.256707 5.387808 42 H 11.086178 12.184614 13.839220 11.506470 9.451124 43 H 9.709745 11.110096 13.067579 11.484911 9.192086 44 H 5.972016 7.013480 8.967380 8.253095 6.073581 45 H 4.766369 5.423540 7.242268 6.626363 4.570981 46 H 5.816782 6.864190 8.428457 6.312116 3.970618 47 H 5.434132 7.013626 8.902079 7.516026 5.117384 48 H 6.732832 8.113101 9.909843 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756727889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212844053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2198 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000388 -0.000003239 -0.000002102 2 9 -0.000000508 -0.000001511 -0.000000909 3 9 0.000002391 0.000003115 0.000001489 4 8 0.000000654 0.000000875 0.000000447 5 7 -0.000001962 0.000000741 0.000001230 6 7 -0.000002550 0.000001503 0.000001410 7 7 -0.000002883 0.000002496 0.000002247 8 7 0.000000345 -0.000001021 -0.000000739 9 7 -0.000000068 0.000001679 0.000001130 10 6 -0.000002922 0.000002311 0.000002488 11 6 -0.000002707 0.000001152 0.000001399 12 6 -0.000001387 -0.000000173 0.000000190 13 6 0.000000130 -0.000000155 -0.000000100 14 6 0.000000877 -0.000001233 -0.000001155 15 6 0.000002470 -0.000001114 -0.000001389 16 6 0.000000576 -0.000001834 -0.000001142 17 6 -0.000000415 -0.000002906 -0.000001742 18 6 0.000000037 -0.000001563 -0.000001251 19 6 -0.000000091 0.000001163 0.000000739 20 6 -0.000000090 -0.000000905 -0.000000644 21 6 -0.000000866 -0.000001439 -0.000000680 22 6 -0.000000888 -0.000000760 -0.000000279 23 6 0.000000009 0.000000395 0.000000292 24 6 0.000000736 0.000000957 0.000000503 25 6 0.000000737 0.000000296 -0.000000037 26 6 0.000000647 0.000000341 0.000000057 27 6 0.000001260 0.000001541 0.000000770 28 6 0.000001702 0.000001975 0.000000837 29 6 0.000001304 0.000001239 0.000000509 30 6 0.000000555 0.000000050 -0.000000061 31 6 0.000000374 -0.000000410 -0.000000402 32 1 -0.000003157 0.000003199 0.000002945 33 1 -0.000002328 0.000000921 0.000001179 34 1 0.000000579 0.000000537 0.000000105 35 1 0.000000436 -0.000002036 -0.000001450 36 1 -0.000000879 -0.000003550 -0.000002154 37 1 -0.000001527 -0.000002341 -0.000001161 38 1 -0.000001504 -0.000001148 -0.000000383 39 1 0.000001368 0.000001878 0.000000897 40 1 0.000001369 0.000000661 0.000000133 41 1 0.000001627 0.000002140 0.000001026 42 1 0.000001622 0.000001598 0.000000652 43 1 0.000000302 -0.000000563 -0.000000448 44 1 -0.000001907 -0.000001081 -0.000000161 45 1 -0.000001825 -0.000000709 -0.000000076 46 1 0.000002938 -0.000000329 -0.000000946 47 1 0.000002962 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000826 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001481 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 0.000000044 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.91D-11 DEPred=-1.05D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.34862762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57799 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67416 -0.00000 0.00000 -0.00001 -0.00001 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 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0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.117303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025396 10.793245 2.825098 3 9 0 2.451658 9.492838 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086030 11.149277 5.102094 6 7 0 2.097043 10.862109 5.947822 7 7 0 2.723945 12.460349 4.473064 8 7 0 -0.528070 7.361691 6.474258 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051933 11.675304 5.531694 11 6 0 1.478439 12.094206 4.228376 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086174 9.166727 4.198456 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372947 7.095184 3.442901 16 6 0 -1.517968 7.870664 5.795372 17 6 0 -2.201400 7.295543 8.057924 18 6 0 -0.887283 7.037198 7.762377 19 6 0 3.017752 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088991 6.423665 10.051638 22 6 0 0.858274 5.861444 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254673 5.360364 8.967739 25 6 0 1.298036 5.921820 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811698 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018665 11.706858 6.015553 33 1 0 0.832328 12.479268 3.452383 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950304 4.120634 36 1 0 -2.739355 7.102430 8.975450 37 1 0 -0.985549 6.858352 10.482485 38 1 0 0.698613 5.841789 11.965729 39 1 0 3.168232 4.945605 8.554081 40 1 0 1.458422 5.944608 7.063059 41 1 0 1.968568 8.716722 2.471407 42 1 0 0.527751 10.969053 -0.887543 43 1 0 -1.546211 11.552203 0.428219 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284875 10.075116 6.172403 46 1 0 -0.491646 6.482801 3.646399 47 1 0 -2.267375 6.486091 3.597065 48 1 0 -1.343698 7.408183 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872008 5.494768 2.820817 0.000000 6 N 5.900392 5.172103 6.070841 3.049362 1.349025 7 N 7.599727 5.296344 5.338199 4.397071 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339811 9 N 9.345939 12.621068 13.042054 8.930293 10.058113 10 C 7.183447 5.820907 5.936131 3.981183 2.079912 11 C 6.562104 3.992311 5.022230 3.733591 1.345459 12 C 4.052537 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805657 5.650530 2.942638 5.023461 16 C 1.736255 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296616 9.523714 4.946850 5.864759 18 C 2.542175 6.307132 8.760774 4.033853 5.280176 19 C 8.185551 11.506149 12.151093 7.896969 9.060636 20 C 3.980607 7.581422 9.433486 4.692538 5.971660 21 C 4.701471 8.664051 10.771556 6.005382 6.943347 22 C 6.076016 9.885464 11.550596 6.884275 7.844917 23 C 6.760733 10.151470 11.126325 6.686706 7.898269 24 C 6.290508 9.250255 9.836069 5.538515 7.058359 25 C 4.973174 7.935827 8.919417 4.408839 6.047592 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845136 3.620721 2.354894 4.943828 5.055465 30 C 6.921915 2.347262 3.613300 4.794861 4.640922 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972927 6.895242 6.558671 4.701454 3.121802 33 H 6.741819 3.376795 4.812243 4.220639 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671807 11.301137 6.508295 7.186938 38 H 6.778389 10.746547 12.590854 7.903410 8.684987 39 H 7.116042 9.694840 9.675295 5.733470 7.398468 40 H 4.910522 7.321652 7.927349 3.573630 5.574284 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597789 5.988425 6.018299 43 H 7.362235 2.559426 4.513481 5.764925 5.379233 44 H 4.116300 2.312027 6.117383 3.363946 2.073313 45 H 3.467064 3.840517 6.736786 2.723478 2.044203 46 H 4.223227 4.648317 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645529 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369984 0.000000 9 N 9.054762 11.118569 7.617961 0.000000 10 C 1.321463 1.358149 5.684374 9.804870 0.000000 11 C 2.203912 1.321067 5.609524 11.213225 2.085665 12 C 2.427736 3.594303 3.341579 9.958144 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701332 6.828671 3.158160 10.330166 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970723 7.986581 2.304866 7.760597 7.291205 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123486 10.249049 6.472283 1.163106 8.961497 20 C 5.543225 7.773823 2.454793 5.390106 6.759353 21 C 6.428051 8.687615 3.724289 4.831489 7.607563 22 C 7.140853 9.393423 4.867670 3.508739 8.206836 23 C 7.074982 9.270467 5.075589 2.592414 8.036614 24 C 6.278052 8.416181 4.238680 3.510313 7.233291 25 C 5.461796 7.628873 2.857958 4.833288 6.554314 26 C 3.973129 4.237704 4.397291 11.261239 4.555883 27 C 4.306035 4.256419 5.162084 11.415146 4.607970 28 C 5.374681 4.788536 6.517169 12.725479 5.426398 29 C 6.075616 5.274473 7.189313 13.820899 6.123910 30 C 5.844869 5.255022 6.664907 13.702744 6.084070 31 C 4.863507 4.757732 5.332415 12.488346 5.351306 32 H 2.100195 2.150191 6.305845 9.492905 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215204 4.952779 1.886205 8.089023 4.320762 35 H 5.083466 6.093352 3.317979 10.926397 6.121088 36 H 6.833188 8.878424 3.348575 7.721188 8.143074 37 H 6.789374 9.014203 4.065528 5.637403 8.000914 38 H 7.960805 10.200360 5.828473 3.488161 8.998046 39 H 6.553248 8.562913 4.881166 3.491555 7.378158 40 H 5.082658 7.124922 2.510171 5.649857 6.142088 41 H 4.087133 4.311840 4.908373 10.601512 4.392293 42 H 7.014010 5.981918 8.265830 14.819541 6.933750 43 H 6.649477 5.951447 7.426412 14.619589 6.870483 44 H 3.259905 3.972064 4.056102 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755716 46 H 5.583564 6.837724 2.961513 9.584257 6.563031 47 H 6.612393 7.834054 3.474205 10.542284 7.678917 48 H 6.031914 6.810612 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693071 18 C 6.607505 4.329354 4.228262 3.662575 4.347080 19 C 10.255321 8.881936 8.854907 8.891196 9.230874 20 C 7.302619 5.296239 5.227623 4.916970 5.465818 21 C 8.277817 6.320317 6.464065 6.130412 6.765714 22 C 9.145681 7.396443 7.525165 7.324781 7.873888 23 C 9.144782 7.595420 7.558365 7.516200 7.905341 24 C 8.270956 6.769328 6.535596 6.570652 6.833232 25 C 7.307342 5.578845 5.286446 5.210644 5.525604 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178252 4.690029 3.804088 4.784899 4.700319 29 C 4.499373 5.047048 4.346427 5.135892 5.141429 30 C 4.216911 4.365987 3.844300 4.425987 4.669970 31 C 3.567981 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546890 33 H 1.080694 2.850101 3.517556 4.804597 5.818220 34 H 4.332333 2.655348 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520521 6.465029 6.754738 6.299440 7.054212 38 H 9.978350 8.251574 8.485377 8.259169 8.860077 39 H 8.524648 7.238982 6.883349 7.046530 7.167089 40 H 6.771513 5.112180 4.579714 4.582262 4.737723 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189908 6.113286 43 H 4.887071 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975599 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863993 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739374 7.894314 6.994672 8.745331 7.059648 33 H 5.679147 7.568720 7.151869 11.172784 7.997380 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611384 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834813 10.572076 43 H 6.508521 8.761326 8.637668 13.546558 9.826084 44 H 3.365431 5.085534 4.956772 9.801681 6.065379 45 H 2.553875 3.867077 3.481358 8.045468 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534185 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954986 7.855396 6.654576 27 C 8.633073 9.528066 9.278426 8.067604 6.997938 28 C 10.019395 10.912666 10.638100 9.406799 8.363912 29 C 10.783247 11.777617 11.630054 10.452827 9.326671 30 C 10.267820 11.365257 11.381504 10.296972 9.078107 31 C 8.911574 10.035404 10.113939 9.080401 7.826861 32 H 7.815046 8.242711 7.965913 7.218382 6.735210 33 H 9.003851 9.957547 10.011641 9.117072 8.071522 34 H 5.037924 5.927036 5.773605 4.665937 3.477656 35 H 6.797532 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278522 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317740 6.351701 42 H 11.861982 12.843991 12.667139 11.470233 10.367493 43 H 11.001617 12.151915 12.251219 11.212001 9.959647 44 H 7.011077 8.165900 8.486418 7.727016 6.498544 45 H 5.331035 6.429763 6.739303 6.040868 4.858970 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891833 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434320 6.219963 7.009760 7.080838 33 H 3.016662 3.475628 3.844170 3.842937 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273452 9.077551 10.450605 11.100096 10.459770 38 H 9.979032 10.546948 11.932393 12.768467 12.311801 39 H 8.082390 8.108492 9.392274 10.531066 10.517868 40 H 5.845015 6.075990 7.420126 8.429793 8.270157 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948034 4.905844 0.000000 35 H 2.820245 7.100360 4.729304 3.486570 0.000000 36 H 7.826260 8.696699 8.495385 5.183620 5.218129 37 H 9.080044 8.276693 9.182685 5.566875 6.814256 38 H 10.967372 8.990349 10.795882 6.949321 8.936981 39 H 9.379703 7.271995 9.393607 4.964566 8.061607 40 H 7.076885 6.391842 7.492047 2.708575 5.603826 41 H 3.371056 5.069988 4.050939 3.173843 4.530286 42 H 3.392062 7.770687 4.605266 6.933631 6.069755 43 H 2.137511 7.887335 3.957582 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051990 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875791 2.519325 48 H 3.083324 7.767558 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001009 7.256683 5.387777 42 H 11.086180 12.184641 13.839243 11.506448 9.451099 43 H 9.709749 11.110123 13.067601 11.484892 9.192064 44 H 5.972027 7.013523 8.967411 8.253063 6.073543 45 H 4.766383 5.423589 7.242301 6.626328 4.570936 46 H 5.816779 6.864186 8.428455 6.312133 3.970639 47 H 5.434120 7.013606 8.902064 7.516045 5.117410 48 H 6.732827 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192644 4.591943 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754409035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210525333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3099 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000163 -0.000003306 -0.000002175 2 9 -0.000000405 -0.000001556 -0.000000913 3 9 0.000002377 0.000003131 0.000001482 4 8 0.000000703 0.000000836 0.000000348 5 7 -0.000002181 0.000000727 0.000000903 6 7 -0.000002351 0.000001504 0.000001637 7 7 -0.000002950 0.000002327 0.000002335 8 7 0.000000431 -0.000000985 -0.000000732 9 7 -0.000000040 0.000001688 0.000001149 10 6 -0.000002847 0.000002468 0.000002290 11 6 -0.000002397 0.000001406 0.000001630 12 6 -0.000001593 -0.000000518 0.000000097 13 6 0.000000266 -0.000000029 -0.000000132 14 6 0.000000783 -0.000001395 -0.000001013 15 6 0.000002540 -0.000001043 -0.000001292 16 6 0.000000302 -0.000001665 -0.000001384 17 6 -0.000000472 -0.000002843 -0.000001811 18 6 -0.000000045 -0.000001664 -0.000000983 19 6 -0.000000011 0.000001075 0.000000803 20 6 -0.000000046 -0.000000944 -0.000000525 21 6 -0.000000862 -0.000001377 -0.000000821 22 6 -0.000000847 -0.000000741 -0.000000286 23 6 -0.000000157 0.000000491 0.000000299 24 6 0.000000739 0.000000938 0.000000359 25 6 0.000000697 0.000000245 0.000000051 26 6 0.000000570 0.000000378 0.000000116 27 6 0.000001405 0.000001562 0.000000631 28 6 0.000001668 0.000001939 0.000000981 29 6 0.000001354 0.000001250 0.000000462 30 6 0.000000633 0.000000049 -0.000000176 31 6 0.000000151 -0.000000353 -0.000000191 32 1 -0.000003230 0.000003203 0.000002899 33 1 -0.000002367 0.000000878 0.000001186 34 1 0.000000590 0.000000472 0.000000279 35 1 0.000000400 -0.000002004 -0.000001457 36 1 -0.000000785 -0.000003572 -0.000002172 37 1 -0.000001511 -0.000002290 -0.000001167 38 1 -0.000001482 -0.000001121 -0.000000381 39 1 0.000001361 0.000001835 0.000000909 40 1 0.000001353 0.000000645 0.000000065 41 1 0.000001614 0.000002149 0.000001014 42 1 0.000001603 0.000001600 0.000000673 43 1 0.000000289 -0.000000562 -0.000000458 44 1 -0.000001943 -0.000001012 -0.000000288 45 1 -0.000001837 -0.000000713 0.000000021 46 1 0.000002910 -0.000000342 -0.000000966 47 1 0.000002941 -0.000001938 -0.000002029 48 1 0.000002847 -0.000000821 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001479 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 0.000000038 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= -3.37D-11 DEPred=-1.12D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.99566558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.093827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862109 5.947820 7 7 0 2.723929 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051924 11.675312 5.531695 11 6 0 1.478424 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036641 5.325515 10.352124 24 6 0 2.254653 5.360322 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125277 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018656 11.706867 6.015552 33 1 0 0.832309 12.479279 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102436 8.975451 37 1 0 -0.985513 6.858423 10.482488 38 1 0 0.698648 5.841856 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458388 5.944539 7.063049 41 1 0 1.968576 8.716731 2.471411 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971802 11.058746 4.865904 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409644 3.872007 5.494762 2.820820 0.000000 6 N 5.900386 5.172102 6.070827 3.049360 1.349025 7 N 7.599718 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400546 2.733885 4.339812 9 N 9.345938 12.621066 13.042051 8.930290 10.058115 10 C 7.183440 5.820905 5.936119 3.981186 2.079912 11 C 6.562094 3.992310 5.022231 3.733600 1.345459 12 C 4.052528 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650537 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971657 21 C 4.701471 8.664035 10.771542 6.005366 6.943316 22 C 6.076017 9.885451 11.550583 6.884261 7.844891 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836082 5.538526 7.058387 25 C 4.973171 7.935836 8.919431 4.408853 6.047622 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577844 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558655 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301112 6.508269 7.186883 38 H 6.778390 10.746527 12.590833 7.903389 8.684946 39 H 7.116039 9.694856 9.675320 5.733492 7.398516 40 H 4.910517 7.321671 7.927378 3.573664 5.574342 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362232 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540790 2.597673 5.136548 47 H 3.519792 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054766 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970716 7.986572 2.304866 7.760595 7.291197 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123490 10.249056 6.472282 1.163106 8.961504 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206808 23 C 7.074985 9.270473 5.075588 2.592414 8.036619 24 C 6.278086 8.416220 4.238682 3.510313 7.233331 25 C 5.461832 7.628913 2.857961 4.833288 6.554355 26 C 3.973124 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415143 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757731 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096888 12.160638 3.145877 34 H 3.215205 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789317 9.014142 4.065521 5.637404 8.000853 38 H 7.960761 10.200312 5.828469 3.488161 8.997997 39 H 6.553306 8.562980 4.881170 3.491554 7.378227 40 H 5.082726 7.124994 2.510178 5.649857 6.142162 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474205 10.542282 7.678919 48 H 6.031910 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228259 3.662574 4.347081 19 C 10.255325 8.881936 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227621 4.916969 5.465817 21 C 8.277786 6.320291 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307375 5.578866 5.286458 5.210647 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520464 6.464985 6.754711 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524704 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579741 4.582269 4.737709 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500882 3.717198 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994671 8.745340 7.059650 33 H 5.679146 7.568708 7.151864 11.172788 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546556 9.826081 44 H 3.365428 5.085525 4.956767 9.801681 6.065376 45 H 2.553872 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598217 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855407 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815013 8.242682 7.965921 7.218428 6.735255 33 H 9.003820 9.957521 10.011643 9.117102 8.071553 34 H 5.037909 5.927024 5.773603 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486417 7.727033 6.498564 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812557 7.961438 8.093351 7.110567 5.799023 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009748 7.080829 33 H 3.016670 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273426 9.077526 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898439 4.950039 4.022316 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010464 4.750099 5.682125 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905852 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826256 8.696691 8.495371 5.183617 5.218130 37 H 9.080017 8.276631 9.182630 5.566852 6.814246 38 H 10.967351 8.990298 10.795840 6.949302 8.936974 39 H 9.379722 7.272072 9.393659 4.964585 8.061613 40 H 7.076909 6.391920 7.492104 2.708609 5.603833 41 H 3.371056 5.069978 4.050950 3.173845 4.530288 42 H 3.392062 7.770673 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000988 7.256707 5.387808 42 H 11.086179 12.184615 13.839221 11.506470 9.451125 43 H 9.709745 11.110096 13.067579 11.484911 9.192086 44 H 5.972017 7.013480 8.967380 8.253094 6.073581 45 H 4.766371 5.423541 7.242268 6.626363 4.570980 46 H 5.816782 6.864190 8.428457 6.312117 3.970619 47 H 5.434131 7.013626 8.902079 7.516027 5.117385 48 H 6.732832 8.113101 9.909843 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929751 6.018900 4.919117 4.841878 48 H 3.562175 5.192649 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756636040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212752215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 -0.000003294 -0.000002019 2 9 -0.000000549 -0.000001503 -0.000000884 3 9 0.000002368 0.000003117 0.000001514 4 8 0.000000714 0.000000882 0.000000403 5 7 -0.000002274 0.000000704 0.000001159 6 7 -0.000002321 0.000001397 0.000001659 7 7 -0.000003003 0.000002263 0.000002447 8 7 0.000000541 -0.000001020 -0.000000923 9 7 -0.000000118 0.000001708 0.000001088 10 6 -0.000002914 0.000002567 0.000002196 11 6 -0.000002322 0.000001394 0.000001301 12 6 -0.000001462 -0.000000274 0.000000155 13 6 0.000000109 -0.000000195 -0.000000050 14 6 0.000000911 -0.000001230 -0.000001151 15 6 0.000002457 -0.000001115 -0.000001389 16 6 0.000000399 -0.000001786 -0.000001163 17 6 -0.000000556 -0.000002853 -0.000001804 18 6 -0.000000177 -0.000001544 -0.000001109 19 6 -0.000000081 0.000001159 0.000000742 20 6 -0.000000061 -0.000000905 -0.000000623 21 6 -0.000000875 -0.000001457 -0.000000520 22 6 -0.000000834 -0.000000781 -0.000000315 23 6 0.000000012 0.000000392 0.000000312 24 6 0.000000763 0.000000929 0.000000607 25 6 0.000000863 0.000000248 -0.000000097 26 6 0.000000603 0.000000354 0.000000102 27 6 0.000001336 0.000001520 0.000000717 28 6 0.000001683 0.000002021 0.000000761 29 6 0.000001279 0.000001224 0.000000568 30 6 0.000000613 0.000000029 -0.000000088 31 6 0.000000364 -0.000000348 -0.000000505 32 1 -0.000003226 0.000003162 0.000002950 33 1 -0.000002386 0.000000906 0.000001169 34 1 0.000000558 0.000000525 0.000000141 35 1 0.000000436 -0.000002029 -0.000001449 36 1 -0.000000851 -0.000003543 -0.000002183 37 1 -0.000001532 -0.000002338 -0.000001180 38 1 -0.000001511 -0.000001143 -0.000000403 39 1 0.000001357 0.000001887 0.000000885 40 1 0.000001358 0.000000670 0.000000085 41 1 0.000001642 0.000002122 0.000001053 42 1 0.000001620 0.000001591 0.000000675 43 1 0.000000313 -0.000000575 -0.000000433 44 1 -0.000001921 -0.000001049 -0.000000168 45 1 -0.000001819 -0.000000725 -0.000000022 46 1 0.000002953 -0.000000336 -0.000000941 47 1 0.000002964 -0.000001911 -0.000002011 48 1 0.000002845 -0.000000819 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000046 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 5.78D-11 DEPred=-1.09D-11 R=-5.28D+00 Trust test=-5.28D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.55295937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.219793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979334 6.700014 2 9 0 -2.025395 10.793245 2.825097 3 9 0 2.451658 9.492837 0.044057 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086030 11.149277 5.102094 6 7 0 2.097044 10.862110 5.947821 7 7 0 2.723944 12.460349 4.473062 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815127 4.275762 11.919165 10 6 0 3.051934 11.675305 5.531692 11 6 0 1.478439 12.094206 4.228375 12 6 0 -0.145744 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387630 8.317746 4.367630 15 6 0 -1.372948 7.095184 3.442901 16 6 0 -1.517968 7.870665 5.795372 17 6 0 -2.201401 7.295543 8.057925 18 6 0 -0.887284 7.037199 7.762377 19 6 0 3.017752 4.747227 11.215795 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088992 6.423662 10.051638 22 6 0 0.858274 5.861441 10.892575 23 6 0 2.036642 5.325519 10.352126 24 6 0 2.254674 5.360367 8.967739 25 6 0 1.298036 5.921822 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025183 28 6 0 1.340227 9.811697 0.731400 29 6 0 0.380223 10.610014 0.125273 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018665 11.706859 6.015550 33 1 0 0.832327 12.479268 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950305 4.120634 36 1 0 -2.739356 7.102430 8.975450 37 1 0 -0.985551 6.858348 10.482485 38 1 0 0.698612 5.841784 11.965728 39 1 0 3.168233 4.945609 8.554081 40 1 0 1.458423 5.944612 7.063059 41 1 0 1.968568 8.716722 2.471408 42 1 0 0.527752 10.969052 -0.887543 43 1 0 -1.546209 11.552203 0.428219 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284875 10.075116 6.172403 46 1 0 -0.491647 6.482802 3.646400 47 1 0 -2.267376 6.486092 3.597066 48 1 0 -1.343699 7.408184 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872007 5.494768 2.820818 0.000000 6 N 5.900394 5.172103 6.070839 3.049362 1.349025 7 N 7.599728 5.296343 5.338197 4.397071 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339812 9 N 9.345940 12.621068 13.042052 8.930292 10.058113 10 C 7.183448 5.820906 5.936129 3.981184 2.079912 11 C 6.562105 3.992310 5.022230 3.733591 1.345459 12 C 4.052538 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985674 5.900361 2.440818 3.830926 15 C 3.744943 3.805656 5.650530 2.942638 5.023461 16 C 1.736255 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296617 9.523714 4.946851 5.864760 18 C 2.542175 6.307132 8.760774 4.033853 5.280177 19 C 8.185552 11.506150 12.151091 7.896969 9.060637 20 C 3.980607 7.581422 9.433486 4.692538 5.971661 21 C 4.701471 8.664053 10.771556 6.005382 6.943350 22 C 6.076017 9.885466 11.550596 6.884276 7.844919 23 C 6.760734 10.151470 11.126324 6.686705 7.898270 24 C 6.290508 9.250255 9.836067 5.538513 7.058359 25 C 4.973174 7.935826 8.919415 4.408838 6.047591 26 C 5.252984 2.376876 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845136 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794861 4.640922 31 C 5.589406 1.356428 4.072390 3.682822 3.634044 32 H 7.972928 6.895241 6.558669 4.701454 3.121802 33 H 6.741819 3.376793 4.812243 4.220640 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208238 10.603323 6.008391 6.783321 37 H 4.427793 8.671810 11.301138 6.508297 7.186942 38 H 6.778389 10.746549 12.590854 7.903411 8.684990 39 H 7.116042 9.694838 9.675293 5.733468 7.398466 40 H 4.910522 7.321650 7.927346 3.573627 5.574281 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018298 43 H 7.362236 2.559426 4.513481 5.764925 5.379232 44 H 4.116300 2.312028 6.117383 3.363946 2.073313 45 H 3.467065 3.840518 6.736786 2.723478 2.044203 46 H 4.223227 4.648316 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369985 0.000000 9 N 9.054763 11.118570 7.617961 0.000000 10 C 1.321463 1.358149 5.684376 9.804872 0.000000 11 C 2.203912 1.321067 5.609525 11.213226 2.085665 12 C 2.427737 3.594303 3.341578 9.958144 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158160 10.330166 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970725 7.986582 2.304866 7.760597 7.291207 18 C 5.179650 7.298707 1.376074 6.856901 6.481159 19 C 8.123487 10.249050 6.472283 1.163106 8.961499 20 C 5.543227 7.773824 2.454793 5.390106 6.759355 21 C 6.428055 8.687619 3.724290 4.831488 7.607568 22 C 7.140857 9.393427 4.867671 3.508739 8.206841 23 C 7.074984 9.270469 5.075589 2.592414 8.036616 24 C 6.278051 8.416180 4.238680 3.510313 7.233290 25 C 5.461795 7.628872 2.857958 4.833288 6.554314 26 C 3.973129 4.237703 4.397291 11.261239 4.555882 27 C 4.306034 4.256419 5.162084 11.415145 4.607969 28 C 5.374680 4.788535 6.517169 12.725478 5.426396 29 C 6.075615 5.274471 7.189313 13.820898 6.123908 30 C 5.844868 5.255020 6.664907 13.702743 6.084069 31 C 4.863507 4.757731 5.332415 12.488346 5.351305 32 H 2.100195 2.150191 6.305846 9.492907 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215205 4.952780 1.886205 8.089023 4.320763 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833190 8.878426 3.348576 7.721189 8.143076 37 H 6.789380 9.014208 4.065529 5.637402 8.000920 38 H 7.960810 10.200364 5.828474 3.488160 8.998051 39 H 6.553246 8.562911 4.881166 3.491555 7.378156 40 H 5.082655 7.124919 2.510171 5.649857 6.142085 41 H 4.087132 4.311839 4.908373 10.601511 4.392292 42 H 7.014009 5.981916 8.265830 14.819540 6.933748 43 H 6.649476 5.951445 7.426412 14.619589 6.870481 44 H 3.259905 3.972064 4.056102 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612394 7.834054 3.474205 10.542284 7.678917 48 H 6.031914 6.810611 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157782 4.731243 4.782364 3.914766 4.693071 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255322 8.881936 8.854907 8.891195 9.230874 20 C 7.302620 5.296240 5.227623 4.916970 5.465818 21 C 8.277820 6.320319 6.464066 6.130413 6.765715 22 C 9.145684 7.396445 7.525165 7.324781 7.873888 23 C 9.144783 7.595421 7.558365 7.516200 7.905341 24 C 8.270956 6.769327 6.535595 6.570652 6.833233 25 C 7.307341 5.578844 5.286445 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499372 5.047048 4.346427 5.135892 5.141429 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818220 34 H 4.332334 2.655348 1.921438 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684905 5.841264 4.953399 5.698791 37 H 8.520526 6.465033 6.754740 6.299442 7.054212 38 H 9.978354 8.251576 8.485378 8.259170 8.860076 39 H 8.524646 7.238980 6.883347 7.046529 7.167089 40 H 6.771510 5.112177 4.579711 4.582262 4.737724 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189908 6.113286 43 H 4.887070 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209228 6.708568 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526250 12.819068 9.499195 30 C 5.863994 8.199385 7.934067 12.647957 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739375 7.894316 6.994674 8.745333 7.059650 33 H 5.679147 7.568721 7.151870 11.172785 7.997381 34 H 2.424749 4.144303 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648897 2.671866 3.409190 39 H 6.174700 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508522 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085535 4.956772 9.801681 6.065380 45 H 2.553875 3.867078 3.481359 8.045468 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534184 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970797 9.003475 8.954986 7.855395 6.654575 27 C 8.633074 9.528066 9.278425 8.067603 6.997937 28 C 10.019396 10.912666 10.638100 9.406797 8.363910 29 C 10.783248 11.777617 11.630054 10.452826 9.326670 30 C 10.267821 11.365258 11.381504 10.296971 9.078106 31 C 8.911576 10.035405 10.113939 9.080401 7.826860 32 H 7.815051 8.242715 7.965916 7.218382 6.735210 33 H 9.003853 9.957549 10.011642 9.117071 8.071521 34 H 5.037924 5.927037 5.773605 4.665936 3.477655 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939955 4.261263 5.278523 5.289157 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579663 7.317738 6.351699 42 H 11.861983 12.843992 12.667138 11.470231 10.367492 43 H 11.001619 12.151916 12.251219 11.212000 9.959646 44 H 7.011079 8.165901 8.486418 7.727014 6.498543 45 H 5.331037 6.429764 6.739303 6.040867 4.858969 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110579 5.799035 48 H 7.820031 8.912545 8.891833 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219961 7.009758 7.080836 33 H 3.016661 3.475628 3.844169 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273454 9.077553 10.450607 11.100098 10.459772 38 H 9.979033 10.546948 11.932393 12.768468 12.311803 39 H 8.082388 8.108490 9.392272 10.531064 10.517866 40 H 5.845012 6.075987 7.420123 8.429791 8.270155 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898444 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948035 4.905844 0.000000 35 H 2.820246 7.100360 4.729303 3.486570 0.000000 36 H 7.826260 8.696702 8.495386 5.183620 5.218129 37 H 9.080046 8.276699 9.182689 5.566877 6.814257 38 H 10.967374 8.990355 10.795885 6.949321 8.936982 39 H 9.379701 7.271993 9.393605 4.964564 8.061606 40 H 7.076883 6.391839 7.492044 2.708572 5.603825 41 H 3.371056 5.069987 4.050939 3.173843 4.530286 42 H 3.392062 7.770684 4.605265 6.933631 6.069756 43 H 2.137511 7.887333 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549038 3.051990 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083324 7.767557 5.618451 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738291 10.001009 7.256680 5.387774 42 H 11.086180 12.184643 13.839244 11.506446 9.451097 43 H 9.709750 11.110125 13.067602 11.484890 9.192062 44 H 5.972027 7.013526 8.967413 8.253061 6.073541 45 H 4.766383 5.423592 7.242304 6.626326 4.570933 46 H 5.816779 6.864185 8.428455 6.312133 3.970640 47 H 5.434120 7.013605 8.902063 7.516046 5.117411 48 H 6.732826 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192644 4.591942 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753919381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210035681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000207 -0.000003272 -0.000002235 2 9 -0.000000384 -0.000001564 -0.000000923 3 9 0.000002393 0.000003133 0.000001465 4 8 0.000000661 0.000000834 0.000000396 5 7 -0.000002036 0.000000794 0.000000904 6 7 -0.000002496 0.000001546 0.000001508 7 7 -0.000002904 0.000002452 0.000002243 8 7 0.000000368 -0.000000992 -0.000000660 9 7 -0.000000008 0.000001670 0.000001175 10 6 -0.000002818 0.000002339 0.000002437 11 6 -0.000002631 0.000001237 0.000001689 12 6 -0.000001526 -0.000000447 0.000000120 13 6 0.000000261 -0.000000009 -0.000000179 14 6 0.000000775 -0.000001391 -0.000000998 15 6 0.000002539 -0.000001046 -0.000001295 16 6 0.000000323 -0.000001678 -0.000001372 17 6 -0.000000382 -0.000002864 -0.000001824 18 6 0.000000101 -0.000001721 -0.000000952 19 6 0.000000077 0.000001020 0.000000886 20 6 -0.000000036 -0.000000946 -0.000000526 21 6 -0.000000900 -0.000001332 -0.000001024 22 6 -0.000000984 -0.000000670 -0.000000230 23 6 -0.000000144 0.000000484 0.000000284 24 6 0.000000728 0.000000956 0.000000183 25 6 0.000000538 0.000000315 0.000000065 26 6 0.000000615 0.000000364 0.000000060 27 6 0.000001320 0.000001588 0.000000687 28 6 0.000001694 0.000001898 0.000001051 29 6 0.000001383 0.000001256 0.000000417 30 6 0.000000578 0.000000069 -0.000000152 31 6 0.000000197 -0.000000426 -0.000000102 32 1 -0.000003170 0.000003216 0.000002916 33 1 -0.000002337 0.000000887 0.000001203 34 1 0.000000607 0.000000484 0.000000239 35 1 0.000000409 -0.000002018 -0.000001456 36 1 -0.000000801 -0.000003573 -0.000002143 37 1 -0.000001481 -0.000002289 -0.000001158 38 1 -0.000001465 -0.000001113 -0.000000324 39 1 0.000001388 0.000001798 0.000000910 40 1 0.000001355 0.000000617 0.000000120 41 1 0.000001591 0.000002171 0.000000992 42 1 0.000001605 0.000001612 0.000000647 43 1 0.000000273 -0.000000548 -0.000000473 44 1 -0.000001927 -0.000001035 -0.000000273 45 1 -0.000001829 -0.000000698 -0.000000034 46 1 0.000002896 -0.000000337 -0.000000971 47 1 0.000002945 -0.000001942 -0.000002035 48 1 0.000002846 -0.000000830 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001480 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 0.000000065 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.14D-11 DEPred=-1.22D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.25329456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 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-0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05969 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.028389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979336 6.700011 2 9 0 -2.025400 10.793229 2.825093 3 9 0 2.451677 9.492869 0.044070 4 8 0 1.048679 8.394972 4.494279 5 7 0 1.086017 11.149276 5.102098 6 7 0 2.097035 10.862108 5.947819 7 7 0 2.723919 12.460370 4.473078 8 7 0 -0.528069 7.361680 6.474252 9 7 0 3.815124 4.275754 11.919161 10 6 0 3.051917 11.675316 5.531697 11 6 0 1.478415 12.094220 4.228390 12 6 0 -0.145752 10.401599 5.140512 13 6 0 -0.086173 9.166720 4.198455 14 6 0 -1.387627 8.317734 4.367624 15 6 0 -1.372936 7.095172 3.442895 16 6 0 -1.517967 7.870655 5.795366 17 6 0 -2.201395 7.295550 8.057924 18 6 0 -0.887281 7.037198 7.762374 19 6 0 3.017749 4.747220 11.215792 20 6 0 0.113351 6.455741 8.663741 21 6 0 -0.088959 6.423727 10.051640 22 6 0 0.858306 5.861503 10.892578 23 6 0 2.036640 5.325514 10.352123 24 6 0 2.254641 5.360296 8.967728 25 6 0 1.298005 5.921755 8.135584 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196461 9.331184 2.025188 28 6 0 1.340240 9.811716 0.731409 29 6 0 0.380232 10.610028 0.125280 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904335 10.449551 2.143189 32 1 0 4.018650 11.706872 6.015553 33 1 0 0.832298 12.479285 3.452403 34 1 0 0.863562 7.954275 5.347328 35 1 0 -2.244386 8.950288 4.120624 36 1 0 -2.739346 7.102441 8.975453 37 1 0 -0.985490 6.858468 10.482489 38 1 0 0.698669 5.841899 11.965736 39 1 0 3.168174 4.945485 8.554066 40 1 0 1.458366 5.944497 7.063043 41 1 0 1.968580 8.716738 2.471415 42 1 0 0.527764 10.969072 -0.887533 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971807 11.058742 4.865903 45 1 0 -0.284886 10.075107 6.172402 46 1 0 -0.491635 6.482791 3.646400 47 1 0 -2.267364 6.486077 3.597053 48 1 0 -1.343680 7.408171 2.395961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494757 2.820821 0.000000 6 N 5.900381 5.172102 6.070819 3.049359 1.349025 7 N 7.599711 5.296343 5.338192 4.397083 2.190286 8 N 2.553981 5.228182 7.400547 2.733884 4.339813 9 N 9.345938 12.621065 13.042050 8.930289 10.058116 10 C 7.183434 5.820905 5.936111 3.981188 2.079912 11 C 6.562086 3.992311 5.022231 3.733605 1.345459 12 C 4.052521 3.007925 5.791904 2.422980 1.441441 13 C 4.016761 2.879627 4.879137 1.403921 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744953 3.805655 5.650542 2.942636 5.023461 16 C 1.736254 4.197791 7.174055 2.924963 4.243903 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307125 8.760775 4.033849 5.280167 19 C 8.185550 11.506146 12.151090 7.896966 9.060638 20 C 3.980606 7.581416 9.433486 4.692534 5.971655 21 C 4.701472 8.664025 10.771533 6.005356 6.943296 22 C 6.076017 9.885443 11.550574 6.884253 7.844874 23 C 6.760731 10.151466 11.126322 6.686702 7.898269 24 C 6.290504 9.250269 9.836089 5.538533 7.058404 25 C 4.973169 7.935842 8.919440 4.408863 6.047640 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575616 28 C 7.601594 4.083432 1.345136 4.031297 4.577840 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972916 6.895239 6.558645 4.701456 3.121802 33 H 6.741799 3.376795 4.812256 4.220656 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452023 7.208228 10.603323 6.008385 6.783300 37 H 4.427795 8.671763 11.301097 6.508253 7.186849 38 H 6.778391 10.746515 12.590820 7.903377 8.684920 39 H 7.116038 9.694867 9.675334 5.733507 7.398546 40 H 4.910514 7.321684 7.927396 3.573686 5.574378 41 H 6.562864 4.515394 2.593793 2.245380 3.690075 42 H 8.884019 4.509231 2.597789 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312025 6.117375 3.363946 2.073312 45 H 3.467046 3.840517 6.736782 2.723481 2.044203 46 H 4.223233 4.648318 5.540797 2.597673 5.136549 47 H 3.519799 4.382468 6.628260 3.930017 5.937656 48 H 4.645538 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369990 0.000000 9 N 9.054767 11.118581 7.617959 0.000000 10 C 1.321463 1.358149 5.684380 9.804881 0.000000 11 C 2.203912 1.321067 5.609529 11.213232 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464170 13 C 3.271240 4.338222 2.938145 9.937353 4.232989 14 C 4.594967 5.837582 2.467947 10.021574 5.686649 15 C 5.701328 6.828678 3.158156 10.330159 6.702248 16 C 4.694707 6.388077 1.303779 8.880656 5.952210 17 C 5.970710 7.986565 2.304866 7.760595 7.291191 18 C 5.179641 7.298701 1.376073 6.856899 6.481153 19 C 8.123491 10.249059 6.472281 1.163106 8.961507 20 C 5.543222 7.773822 2.454793 5.390105 6.759352 21 C 6.427997 8.687561 3.724282 4.831489 7.607508 22 C 7.140807 9.393377 4.867665 3.508739 8.206789 23 C 7.074985 9.270475 5.075587 2.592414 8.036621 24 C 6.278106 8.416243 4.238683 3.510313 7.233355 25 C 5.461854 7.628936 2.857963 4.833288 6.554379 26 C 3.973120 4.237706 4.397290 11.261236 4.555877 27 C 4.306019 4.256419 5.162085 11.415142 4.607958 28 C 5.374663 4.788531 6.517170 12.725476 5.426381 29 C 6.075600 5.274465 7.189313 13.820895 6.123894 30 C 5.844858 5.255016 6.664906 13.702740 6.084060 31 C 4.863500 4.757730 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305851 9.492919 1.081520 33 H 3.231397 2.149503 6.096889 12.160640 3.145877 34 H 3.215204 4.952791 1.886204 8.089019 4.320768 35 H 5.083466 6.093353 3.317979 10.926395 6.121089 36 H 6.833172 8.878404 3.348575 7.721183 8.143056 37 H 6.789280 9.014103 4.065516 5.637405 8.000814 38 H 7.960732 10.200281 5.828466 3.488161 8.997966 39 H 6.553341 8.563021 4.881172 3.491554 7.378268 40 H 5.082767 7.125037 2.510181 5.649858 6.142208 41 H 4.087115 4.311842 4.908376 10.601508 4.392281 42 H 7.013993 5.981908 8.265831 14.819537 6.933733 43 H 6.649468 5.951440 7.426410 14.619586 6.870473 44 H 3.259907 3.972060 4.056101 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136072 3.755719 46 H 5.583562 6.837736 2.961507 9.584246 6.563034 47 H 6.612392 7.834061 3.474205 10.542281 7.678919 48 H 6.031907 6.810616 4.159308 11.274602 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742935 2.545997 1.563066 0.000000 15 C 5.808415 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731227 4.782357 3.914766 4.693079 18 C 6.607498 4.329344 4.228257 3.662574 4.347081 19 C 10.255327 8.881935 8.854904 8.891193 9.230867 20 C 7.302615 5.296233 5.227619 4.916968 5.465817 21 C 8.277765 6.320275 6.464039 6.130403 6.765719 22 C 9.145638 7.396409 7.525143 7.324773 7.873890 23 C 9.144785 7.595418 7.558361 7.516197 7.905335 24 C 8.271008 6.769358 6.535613 6.570655 6.833219 25 C 7.307396 5.578879 5.286467 5.210648 5.525591 26 C 3.187490 2.502482 1.520228 2.534756 3.002506 27 C 3.545133 3.557045 2.528891 3.632024 3.689369 28 C 4.178252 4.690024 3.804088 4.784903 4.700329 29 C 4.499371 5.047044 4.346427 5.135895 5.141438 30 C 4.216909 4.365984 3.844299 4.425989 4.669975 31 C 3.567982 3.092198 2.557179 3.118706 3.627766 32 H 3.129982 4.451032 5.157886 6.590126 7.546890 33 H 1.080694 2.850100 3.517566 4.804602 5.818232 34 H 4.332345 2.655350 1.921439 2.481889 3.060530 35 H 4.873928 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684888 5.841257 4.953400 5.698800 37 H 8.520428 6.464957 6.754694 6.299425 7.054221 38 H 9.978279 8.251521 8.485344 8.259159 8.860082 39 H 8.524738 7.239036 6.883382 7.046537 7.167071 40 H 6.771614 5.112249 4.579759 4.582272 4.737700 41 H 3.838569 3.799110 2.721611 3.875428 3.839138 42 H 5.323755 6.092042 5.430716 6.189911 6.113295 43 H 4.887067 5.048846 4.694347 5.099590 5.383622 44 H 2.735366 1.090693 2.193075 2.816791 4.230335 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975613 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768975 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717153 3.032716 2.500881 3.717198 1.402932 22 C 5.972012 4.410614 3.771937 2.451386 2.424002 23 C 6.314824 5.206278 4.264502 1.429309 2.797693 24 C 5.531578 4.942591 3.759860 2.451936 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850568 6.217686 5.717796 10.209226 6.708564 27 C 4.869857 7.216865 6.520709 10.430580 7.315168 28 C 6.130312 8.517752 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863992 8.199379 7.934063 12.647955 9.046595 31 C 4.512832 6.827458 6.574168 11.411023 7.713871 32 H 6.739375 7.894302 6.994669 8.745344 7.059649 33 H 5.679146 7.568701 7.151861 11.172790 7.997376 34 H 2.424750 4.144299 3.120726 7.025994 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611379 2.941644 37 H 4.824643 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882282 4.631280 2.673335 3.409523 40 H 3.765057 4.026039 2.680507 4.594613 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637664 13.546556 9.826080 44 H 3.365426 5.085519 4.956763 9.801681 6.065374 45 H 2.553871 3.867058 3.481348 8.045468 4.411936 46 H 2.756371 4.800563 4.171947 8.521953 5.053757 47 H 2.703929 4.534200 4.422472 9.434046 5.598219 48 H 3.435145 5.727669 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970770 9.003452 8.954983 7.855413 6.654596 27 C 8.633050 9.528044 9.278423 8.067623 6.997960 28 C 10.019371 10.912643 10.638097 9.406818 8.363933 29 C 10.783222 11.777595 11.630051 10.452845 9.326691 30 C 10.267795 11.365235 11.381500 10.296988 9.078125 31 C 8.911549 10.035382 10.113935 9.080417 7.826879 32 H 7.814990 8.242662 7.965923 7.218454 6.735281 33 H 9.003801 9.957505 10.011644 9.117120 8.071571 34 H 5.037900 5.927016 5.773601 4.665954 3.477679 35 H 6.797524 8.063909 8.384375 7.524872 6.151459 36 H 2.939964 4.261267 5.278517 5.289144 4.289476 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182371 8.961086 8.579662 7.317760 6.351725 42 H 11.861958 12.843969 12.667136 11.470251 10.367513 43 H 11.001592 12.151893 12.251215 11.212017 9.959664 44 H 7.011038 8.165868 8.486416 7.727044 6.498576 45 H 5.330990 6.429728 6.739301 6.040901 4.859008 46 H 6.418157 7.396988 7.259351 6.092500 4.865218 47 H 6.812564 7.961443 8.093351 7.110560 5.799015 48 H 7.820031 8.912543 8.891825 7.767228 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397462 1.386406 32 H 5.525009 5.434304 6.219942 7.009741 7.080825 33 H 3.016675 3.475644 3.844183 3.842946 3.421609 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273409 9.077509 10.450563 11.100053 10.459726 38 H 9.978999 10.546914 11.932358 12.768432 12.311767 39 H 8.082424 8.108529 9.392311 10.531101 10.517901 40 H 5.845058 6.076037 7.420171 8.429835 8.270195 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733359 3.969320 4.898436 4.950036 4.022313 45 H 3.452969 4.466229 5.684612 6.107062 5.411054 46 H 3.330425 3.686643 4.789016 5.494772 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207455 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974853 4.161635 0.000000 34 H 4.429263 4.948039 4.905857 0.000000 35 H 2.820244 7.100361 4.729305 3.486572 0.000000 36 H 7.826253 8.696683 8.495362 5.183615 5.218130 37 H 9.080000 8.276591 9.182595 5.566837 6.814239 38 H 10.967339 8.990265 10.795814 6.949291 8.936970 39 H 9.379734 7.272118 9.393691 4.964597 8.061616 40 H 7.076923 6.391968 7.492139 2.708631 5.603837 41 H 3.371056 5.069971 4.050956 3.173845 4.530289 42 H 3.392062 7.770666 4.605272 6.933632 6.069757 43 H 2.137511 7.887323 3.957583 6.553601 4.570694 44 H 2.790849 5.162018 2.696427 3.638415 2.573028 45 H 4.093713 4.605180 3.798232 2.549041 3.051991 46 H 4.262060 7.297026 6.143971 2.625829 3.063587 47 H 4.436293 8.521726 6.748879 3.875792 2.519323 48 H 3.083328 7.767552 5.618465 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325230 0.000000 38 H 4.727654 2.463702 0.000000 39 H 6.303081 4.962988 4.305985 0.000000 40 H 4.755937 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738250 10.000976 7.256722 5.387828 42 H 11.086178 12.184598 13.839207 11.506484 9.451141 43 H 9.709743 11.110079 13.067566 11.484923 9.192099 44 H 5.972010 7.013454 8.967361 8.253114 6.073604 45 H 4.766362 5.423511 7.242248 6.626384 4.571008 46 H 5.816784 6.864193 8.428459 6.312108 3.970607 47 H 5.434138 7.013637 8.902088 7.516015 5.117369 48 H 6.732835 8.113102 9.909844 8.021466 5.636974 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456953 5.946325 4.501829 0.000000 45 H 4.540990 7.162560 6.063693 1.773792 0.000000 46 H 3.524736 6.459291 6.096533 4.759945 4.396382 47 H 4.917940 6.929755 6.018901 4.919117 4.841878 48 H 3.562177 5.192654 4.591949 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0758279423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0214395509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000042 0.000010 -0.000017 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3090 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000321 -0.000003262 -0.000002012 2 9 -0.000000561 -0.000001495 -0.000000892 3 9 0.000002366 0.000003111 0.000001527 4 8 0.000000737 0.000000888 0.000000443 5 7 -0.000002258 0.000000762 0.000001198 6 7 -0.000002318 0.000001370 0.000001684 7 7 -0.000003056 0.000002299 0.000002383 8 7 0.000000511 -0.000001033 -0.000000886 9 7 -0.000000059 0.000001662 0.000001142 10 6 -0.000002920 0.000002534 0.000002241 11 6 -0.000002335 0.000001354 0.000001211 12 6 -0.000001433 -0.000000179 0.000000163 13 6 0.000000018 -0.000000258 -0.000000029 14 6 0.000000949 -0.000001152 -0.000001183 15 6 0.000002419 -0.000001156 -0.000001438 16 6 0.000000412 -0.000001821 -0.000001162 17 6 -0.000000424 -0.000002895 -0.000001785 18 6 -0.000000194 -0.000001541 -0.000001079 19 6 -0.000000186 0.000001237 0.000000653 20 6 -0.000000114 -0.000000863 -0.000000761 21 6 -0.000000820 -0.000001505 -0.000000457 22 6 -0.000000865 -0.000000772 -0.000000281 23 6 0.000000050 0.000000367 0.000000298 24 6 0.000000757 0.000000929 0.000000628 25 6 0.000000879 0.000000259 -0.000000058 26 6 0.000000650 0.000000319 0.000000085 27 6 0.000001322 0.000001501 0.000000737 28 6 0.000001677 0.000002051 0.000000691 29 6 0.000001286 0.000001203 0.000000584 30 6 0.000000598 0.000000034 -0.000000070 31 6 0.000000338 -0.000000320 -0.000000562 32 1 -0.000003222 0.000003158 0.000002957 33 1 -0.000002346 0.000000911 0.000001207 34 1 0.000000563 0.000000532 0.000000089 35 1 0.000000451 -0.000002034 -0.000001450 36 1 -0.000000888 -0.000003524 -0.000002199 37 1 -0.000001539 -0.000002347 -0.000001162 38 1 -0.000001504 -0.000001148 -0.000000435 39 1 0.000001344 0.000001900 0.000000894 40 1 0.000001374 0.000000664 0.000000093 41 1 0.000001657 0.000002110 0.000001064 42 1 0.000001624 0.000001587 0.000000681 43 1 0.000000319 -0.000000579 -0.000000423 44 1 -0.000001918 -0.000001071 -0.000000119 45 1 -0.000001822 -0.000000748 -0.000000028 46 1 0.000002978 -0.000000338 -0.000000930 47 1 0.000002978 -0.000001893 -0.000002001 48 1 0.000002846 -0.000000814 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000060 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.23D-11 DEPred=-3.03D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.51807106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429977D-03 Quartic linear search produced a step of -0.65912. 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 3.28105 0.00000 0.00000 -0.00000 0.00000 3.28105 R2 3.24174 -0.00000 -0.00000 0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 -0.00000 0.00000 2.56328 R4 2.54194 -0.00000 -0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 0.00000 2.65303 R6 1.84785 -0.00000 -0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 0.00000 2.54255 R9 2.72393 -0.00000 -0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 -0.00000 0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 -0.00000 0.00000 -0.00000 2.49645 R13 2.46378 0.00000 -0.00000 0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 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0.00000 2.65067 R35 2.61888 -0.00000 -0.00000 0.00000 -0.00000 2.61888 R36 2.05137 0.00000 -0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 -0.00000 0.00000 -0.00000 2.05079 R42 2.04979 0.00000 -0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 -0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 -0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 -0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R47 2.62278 -0.00000 -0.00000 0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 -0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 -0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 -0.00000 0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 -0.00000 0.00000 -0.00000 2.05025 A1 1.56402 0.00000 -0.00000 -0.00000 -0.00000 1.56402 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.150566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979341 6.700015 2 9 0 -2.025397 10.793238 2.825095 3 9 0 2.451666 9.492850 0.044062 4 8 0 1.048677 8.394974 4.494278 5 7 0 1.086025 11.149277 5.102095 6 7 0 2.097039 10.862110 5.947822 7 7 0 2.723934 12.460357 4.473068 8 7 0 -0.528070 7.361685 6.474256 9 7 0 3.815126 4.275757 11.919163 10 6 0 3.051926 11.675310 5.531695 11 6 0 1.478430 12.094210 4.228380 12 6 0 -0.145747 10.401604 5.140511 13 6 0 -0.086174 9.166724 4.198456 14 6 0 -1.387628 8.317741 4.367628 15 6 0 -1.372944 7.095179 3.442899 16 6 0 -1.517967 7.870661 5.795370 17 6 0 -2.201397 7.295552 8.057926 18 6 0 -0.887282 7.037200 7.762377 19 6 0 3.017751 4.747223 11.215793 20 6 0 0.113350 6.455742 8.663744 21 6 0 -0.088981 6.423684 10.051639 22 6 0 0.858284 5.861461 10.892575 23 6 0 2.036641 5.325516 10.352124 24 6 0 2.254663 5.360342 8.967734 25 6 0 1.298026 5.921800 8.135590 26 6 0 0.055862 9.646918 2.763070 27 6 0 1.196455 9.331176 2.025184 28 6 0 1.340232 9.811704 0.731403 29 6 0 0.380227 10.610019 0.125276 30 6 0 -0.763064 10.931693 0.851018 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018658 11.706865 6.015554 33 1 0 0.832316 12.479273 3.452388 34 1 0 0.863561 7.954278 5.347328 35 1 0 -2.244386 8.950298 4.120630 36 1 0 -2.739350 7.102445 8.975454 37 1 0 -0.985530 6.858388 10.482487 38 1 0 0.698631 5.841821 11.965731 39 1 0 3.168213 4.945566 8.554075 40 1 0 1.458404 5.944574 7.063054 41 1 0 1.968573 8.716728 2.471410 42 1 0 0.527757 10.969060 -0.887540 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971801 11.058748 4.865905 45 1 0 -0.284880 10.075112 6.172402 46 1 0 -0.491642 6.482797 3.646399 47 1 0 -2.267371 6.486084 3.597062 48 1 0 -1.343694 7.408178 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409642 3.872007 5.494764 2.820819 0.000000 6 N 5.900384 5.172102 6.070833 3.049362 1.349025 7 N 7.599717 5.296343 5.338195 4.397076 2.190286 8 N 2.553981 5.228184 7.400546 2.733885 4.339813 9 N 9.345939 12.621067 13.042051 8.930291 10.058115 10 C 7.183438 5.820906 5.936123 3.981186 2.079912 11 C 6.562093 3.992310 5.022229 3.733596 1.345459 12 C 4.052527 3.007925 5.791907 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853277 2.985672 5.900363 2.440818 3.830926 15 C 3.744949 3.805656 5.650536 2.942637 5.023462 16 C 1.736254 4.197793 7.174053 2.924963 4.243904 17 C 1.715453 6.296610 9.523714 4.946847 5.864748 18 C 2.542175 6.307128 8.760775 4.033851 5.280172 19 C 8.185551 11.506148 12.151091 7.896968 9.060638 20 C 3.980607 7.581419 9.433486 4.692536 5.971658 21 C 4.701471 8.664043 10.771549 6.005373 6.943331 22 C 6.076017 9.885458 11.550589 6.884268 7.844904 23 C 6.760733 10.151468 11.126323 6.686704 7.898270 24 C 6.290507 9.250258 9.836074 5.538519 7.058374 25 C 4.973172 7.935830 8.919423 4.408845 6.047607 26 C 5.252981 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644757 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577845 29 C 7.845134 3.620721 2.354894 4.943828 5.055461 30 C 6.921912 2.347262 3.613300 4.794862 4.640919 31 C 5.589401 1.356428 4.072390 3.682822 3.634043 32 H 7.972919 6.895241 6.558662 4.701456 3.121802 33 H 6.741807 3.376794 4.812246 4.220645 2.134195 34 H 4.089754 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360396 4.109795 36 H 2.452021 7.208231 10.603323 6.008387 6.783307 37 H 4.427793 8.671794 11.301125 6.508282 7.186911 38 H 6.778389 10.746537 12.590843 7.903399 8.684967 39 H 7.116041 9.694847 9.675306 5.733480 7.398493 40 H 4.910520 7.321660 7.927362 3.573646 5.574312 41 H 6.562863 4.515394 2.593793 2.245380 3.690080 42 H 8.884019 4.509231 2.597788 5.988426 6.018294 43 H 7.362232 2.559426 4.513481 5.764925 5.379230 44 H 4.116288 2.312026 6.117379 3.363946 2.073313 45 H 3.467052 3.840517 6.736785 2.723479 2.044203 46 H 4.223233 4.648316 5.540785 2.597673 5.136547 47 H 3.519792 4.382471 6.628255 3.930017 5.937655 48 H 4.645533 3.479584 4.927683 3.331686 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406961 6.369988 0.000000 9 N 9.054766 11.118575 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804877 0.000000 11 C 2.203912 1.321067 5.609527 11.213229 2.085665 12 C 2.427737 3.594304 3.341579 9.958144 3.464169 13 C 3.271243 4.338218 2.938146 9.937354 4.232990 14 C 4.594968 5.837579 2.467948 10.021575 5.686648 15 C 5.701332 6.828675 3.158158 10.330163 6.702249 16 C 4.694708 6.388076 1.303779 8.880657 5.952210 17 C 5.970714 7.986570 2.304866 7.760596 7.291195 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123490 10.249054 6.472282 1.163106 8.961503 20 C 5.543224 7.773822 2.454793 5.390106 6.759353 21 C 6.428035 8.687599 3.724287 4.831489 7.607547 22 C 7.140840 9.393410 4.867669 3.508739 8.206823 23 C 7.074985 9.270471 5.075588 2.592414 8.036618 24 C 6.278070 8.416202 4.238681 3.510314 7.233313 25 C 5.461814 7.628893 2.857959 4.833288 6.554335 26 C 3.973126 4.237704 4.397291 11.261238 4.555881 27 C 4.306030 4.256419 5.162085 11.415144 4.607966 28 C 5.374675 4.788533 6.517170 12.725477 5.426391 29 C 6.075610 5.274468 7.189313 13.820897 6.123903 30 C 5.844864 5.255019 6.664907 13.702742 6.084066 31 C 4.863505 4.757731 5.332415 12.488345 5.351304 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160637 3.145877 34 H 3.215206 4.952784 1.886205 8.089022 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878411 3.348575 7.721187 8.143061 37 H 6.789346 9.014172 4.065525 5.637403 8.000883 38 H 7.960784 10.200337 5.828471 3.488161 8.998022 39 H 6.553279 8.562949 4.881167 3.491555 7.378195 40 H 5.082692 7.124958 2.510173 5.649857 6.142126 41 H 4.087127 4.311840 4.908375 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819539 6.933743 43 H 6.649473 5.951443 7.426411 14.619588 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583565 6.837729 2.961511 9.584253 6.563033 47 H 6.612393 7.834057 3.474203 10.542280 7.678918 48 H 6.031914 6.810615 4.159311 11.274609 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319497 1.554331 0.000000 14 C 4.742932 2.545997 1.563066 0.000000 15 C 5.808410 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607502 4.329349 4.228259 3.662575 4.347081 19 C 10.255325 8.881937 8.854906 8.891195 9.230871 20 C 7.302617 5.296237 5.227621 4.916969 5.465818 21 C 8.277801 6.320304 6.464057 6.130410 6.765716 22 C 9.145668 7.396433 7.525158 7.324779 7.873888 23 C 9.144784 7.595420 7.558364 7.516198 7.905338 24 C 8.270973 6.769337 6.535600 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210644 5.525599 26 C 3.187486 2.502483 1.520228 2.534755 3.002504 27 C 3.545129 3.557047 2.528891 3.632021 3.689364 28 C 4.178251 4.690027 3.804088 4.784901 4.700324 29 C 4.499371 5.047046 4.346427 5.135893 5.141433 30 C 4.216909 4.365986 3.844299 4.425988 4.669972 31 C 3.567980 3.092199 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590126 7.546892 33 H 1.080694 2.850101 3.517559 4.804598 5.818224 34 H 4.332338 2.655349 1.921439 2.481889 3.060531 35 H 4.873926 2.747859 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520493 6.465007 6.754725 6.299436 7.054216 38 H 9.978329 8.251558 8.485367 8.259166 8.860078 39 H 8.524677 7.238999 6.883358 7.046531 7.167082 40 H 6.771544 5.112200 4.579726 4.582264 4.737715 41 H 3.838564 3.799113 2.721611 3.875425 3.839133 42 H 5.323756 6.092045 5.430716 6.189909 6.113290 43 H 4.887068 5.048848 4.694347 5.099590 5.383620 44 H 2.735370 1.090693 2.193076 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975604 4.208213 2.769952 2.165637 1.092299 47 H 6.773527 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717157 3.032713 2.500882 3.717198 1.402932 22 C 5.972015 4.410612 3.771937 2.451386 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759861 2.451936 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209228 6.708566 27 C 4.869855 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934065 12.647956 9.046597 31 C 4.512833 6.827461 6.574171 11.411025 7.713874 32 H 6.739374 7.894305 6.994670 8.745338 7.059649 33 H 5.679146 7.568709 7.151865 11.172787 7.997378 34 H 2.424749 4.144301 3.120728 7.025996 3.715782 35 H 2.120861 4.271104 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584868 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026047 2.680509 4.594612 2.152364 41 H 4.890859 7.114601 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826082 44 H 3.365428 5.085524 4.956767 9.801682 6.065377 45 H 2.553872 3.867065 3.481353 8.045469 4.411939 46 H 2.756372 4.800564 4.171950 8.521959 5.053761 47 H 2.703926 4.534192 4.422467 9.434045 5.598215 48 H 3.435145 5.727666 5.398548 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970788 9.003467 8.954985 7.855400 6.654581 27 C 8.633066 9.528059 9.278424 8.067609 6.997944 28 C 10.019387 10.912658 10.638099 9.406804 8.363918 29 C 10.783239 11.777610 11.630053 10.452832 9.326677 30 C 10.267812 11.365250 11.381503 10.296976 9.078112 31 C 8.911566 10.035397 10.113938 9.080405 7.826865 32 H 7.815030 8.242697 7.965919 7.218408 6.735234 33 H 9.003836 9.957534 10.011643 9.117087 8.071537 34 H 5.037916 5.927030 5.773603 4.665941 3.477662 35 H 6.797530 8.063915 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278521 5.289153 4.289486 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182386 8.961100 8.579663 7.317745 6.351708 42 H 11.861974 12.843984 12.667137 11.470237 10.367498 43 H 11.001610 12.151908 12.251217 11.212005 9.959651 44 H 7.011065 8.165891 8.486418 7.727024 6.498553 45 H 5.331021 6.429752 6.739303 6.040878 4.858981 46 H 6.418157 7.396988 7.259358 6.092512 4.865231 47 H 6.812550 7.961431 8.093350 7.110570 5.799027 48 H 7.820032 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434314 6.219955 7.009752 7.080832 33 H 3.016665 3.475633 3.844172 3.842938 3.421604 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292409 9.588923 10.018009 9.196484 37 H 8.273439 9.077539 10.450592 11.100084 10.459757 38 H 9.979022 10.546937 11.932382 12.768456 12.311791 39 H 8.082399 8.108503 9.392284 10.531076 10.517877 40 H 5.845027 6.076003 7.420139 8.429805 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969324 4.898440 4.950041 4.022317 45 H 3.452970 4.466230 5.684614 6.107064 5.411056 46 H 3.330419 3.686633 4.789006 5.494763 5.261225 47 H 4.010465 4.750099 5.682125 6.005823 5.437567 48 H 2.665612 3.207454 3.968773 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974848 4.161635 0.000000 34 H 4.429262 4.948038 4.905849 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826255 8.696687 8.495371 5.183617 5.218129 37 H 9.080031 8.276662 9.182657 5.566863 6.814252 38 H 10.967362 8.990324 10.795862 6.949311 8.936978 39 H 9.379712 7.272037 9.393634 4.964574 8.061609 40 H 7.076896 6.391883 7.492075 2.708591 5.603828 41 H 3.371056 5.069983 4.050944 3.173844 4.530288 42 H 3.392062 7.770678 4.605266 6.933632 6.069756 43 H 2.137511 7.887330 3.957581 6.553600 4.570695 44 H 2.790852 5.162017 2.696434 3.638414 2.573028 45 H 4.093714 4.605177 3.798235 2.549039 3.051990 46 H 4.262055 7.297026 6.143958 2.625831 3.063587 47 H 4.436294 8.521726 6.748874 3.875791 2.519325 48 H 3.083326 7.767558 5.618457 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301208 4.962263 2.478832 0.000000 41 H 8.189813 8.738278 10.000998 7.256694 5.387792 42 H 11.086178 12.184628 13.839232 11.506458 9.451111 43 H 9.709745 11.110110 13.067590 11.484900 9.192073 44 H 5.972015 7.013502 8.967396 8.253079 6.073561 45 H 4.766369 5.423565 7.242286 6.626346 4.570957 46 H 5.816785 6.864190 8.428457 6.312124 3.970629 47 H 5.434130 7.013615 8.902070 7.516033 5.117395 48 H 6.732832 8.113101 9.909844 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946330 4.501832 0.000000 45 H 4.540991 7.162562 6.063694 1.773791 0.000000 46 H 3.524727 6.459282 6.096527 4.759945 4.396382 47 H 4.917935 6.929752 6.018902 4.919118 4.841877 48 H 3.562178 5.192649 4.591945 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756725651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212841845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000007 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000030 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000003253 -0.000002104 2 9 -0.000000451 -0.000001527 -0.000000925 3 9 0.000002389 0.000003115 0.000001485 4 8 0.000000707 0.000000875 0.000000374 5 7 -0.000002132 0.000000831 0.000000962 6 7 -0.000002318 0.000001402 0.000001659 7 7 -0.000003045 0.000002357 0.000002269 8 7 0.000000465 -0.000000960 -0.000000766 9 7 -0.000000045 0.000001678 0.000001149 10 6 -0.000002906 0.000002423 0.000002367 11 6 -0.000002445 0.000001355 0.000001464 12 6 -0.000001553 -0.000000382 0.000000147 13 6 0.000000180 -0.000000084 -0.000000088 14 6 0.000000843 -0.000001305 -0.000001073 15 6 0.000002506 -0.000001066 -0.000001349 16 6 0.000000373 -0.000001760 -0.000001250 17 6 -0.000000480 -0.000002920 -0.000001834 18 6 -0.000000075 -0.000001579 -0.000001068 19 6 -0.000000171 0.000001190 0.000000660 20 6 -0.000000075 -0.000000923 -0.000000629 21 6 -0.000000812 -0.000001381 -0.000000641 22 6 -0.000000776 -0.000000798 -0.000000307 23 6 -0.000000058 0.000000435 0.000000323 24 6 0.000000736 0.000000941 0.000000541 25 6 0.000000777 0.000000173 -0.000000001 26 6 0.000000601 0.000000326 0.000000087 27 6 0.000001367 0.000001547 0.000000693 28 6 0.000001651 0.000001987 0.000000886 29 6 0.000001331 0.000001233 0.000000499 30 6 0.000000618 0.000000045 -0.000000116 31 6 0.000000219 -0.000000350 -0.000000336 32 1 -0.000003192 0.000003190 0.000002934 33 1 -0.000002329 0.000000883 0.000001211 34 1 0.000000567 0.000000493 0.000000196 35 1 0.000000411 -0.000002036 -0.000001459 36 1 -0.000000839 -0.000003571 -0.000002172 37 1 -0.000001528 -0.000002311 -0.000001162 38 1 -0.000001501 -0.000001129 -0.000000415 39 1 0.000001342 0.000001871 0.000000901 40 1 0.000001363 0.000000664 0.000000087 41 1 0.000001624 0.000002134 0.000001030 42 1 0.000001608 0.000001595 0.000000674 43 1 0.000000300 -0.000000568 -0.000000446 44 1 -0.000001923 -0.000001047 -0.000000214 45 1 -0.000001818 -0.000000707 -0.000000012 46 1 0.000002934 -0.000000343 -0.000000941 47 1 0.000002954 -0.000001919 -0.000002027 48 1 0.000002853 -0.000000823 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001479 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 0.000000023 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 1.18D-11 DEPred=-2.15D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.40121116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 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1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 -0.00000 0.00000 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0.00000 0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.604824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979333 6.700012 2 9 0 -2.025397 10.793238 2.825096 3 9 0 2.451667 9.492852 0.044063 4 8 0 1.048677 8.394974 4.494278 5 7 0 1.086024 11.149277 5.102096 6 7 0 2.097039 10.862110 5.947821 7 7 0 2.723933 12.460358 4.473068 8 7 0 -0.528070 7.361686 6.474256 9 7 0 3.815126 4.275760 11.919164 10 6 0 3.051926 11.675310 5.531694 11 6 0 1.478428 12.094212 4.228381 12 6 0 -0.145748 10.401604 5.140512 13 6 0 -0.086174 9.166724 4.198456 14 6 0 -1.387628 8.317741 4.367627 15 6 0 -1.372942 7.095179 3.442898 16 6 0 -1.517968 7.870660 5.795369 17 6 0 -2.201399 7.295544 8.057924 18 6 0 -0.887283 7.037197 7.762375 19 6 0 3.017751 4.747225 11.215794 20 6 0 0.113349 6.455741 8.663743 21 6 0 -0.088976 6.423694 10.051639 22 6 0 0.858289 5.861472 10.892576 23 6 0 2.036641 5.325517 10.352125 24 6 0 2.254658 5.360332 8.967734 25 6 0 1.298021 5.921789 8.135589 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196456 9.331177 2.025185 28 6 0 1.340233 9.811706 0.731404 29 6 0 0.380228 10.610021 0.125277 30 6 0 -0.763063 10.931694 0.851018 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018658 11.706866 6.015552 33 1 0 0.832314 12.479274 3.452390 34 1 0 0.863561 7.954278 5.347328 35 1 0 -2.244386 8.950297 4.120630 36 1 0 -2.739352 7.102432 8.975450 37 1 0 -0.985521 6.858406 10.482487 38 1 0 0.698640 5.841841 11.965732 39 1 0 3.168205 4.945549 8.554074 40 1 0 1.458395 5.944555 7.063052 41 1 0 1.968573 8.716729 2.471411 42 1 0 0.527758 10.969062 -0.887538 43 1 0 -1.546209 11.552203 0.428220 44 1 0 -0.971801 11.058748 4.865907 45 1 0 -0.284879 10.075112 6.172403 46 1 0 -0.491641 6.482797 3.646399 47 1 0 -2.267370 6.486085 3.597059 48 1 0 -1.343691 7.408179 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494763 2.820819 0.000000 6 N 5.900389 5.172102 6.070831 3.049362 1.349025 7 N 7.599721 5.296342 5.338194 4.397076 2.190286 8 N 2.553981 5.228184 7.400546 2.733885 4.339812 9 N 9.345939 12.621066 13.042051 8.930290 10.058114 10 C 7.183443 5.820905 5.936121 3.981186 2.079912 11 C 6.562097 3.992309 5.022229 3.733597 1.345459 12 C 4.052531 3.007925 5.791907 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900363 2.440818 3.830927 15 C 3.744947 3.805656 5.650535 2.942637 5.023461 16 C 1.736254 4.197794 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523715 4.946848 5.864753 18 C 2.542175 6.307129 8.760774 4.033851 5.280173 19 C 8.185550 11.506148 12.151090 7.896967 9.060637 20 C 3.980606 7.581420 9.433486 4.692536 5.971659 21 C 4.701471 8.664040 10.771545 6.005369 6.943324 22 C 6.076017 9.885455 11.550585 6.884264 7.844897 23 C 6.760732 10.151468 11.126323 6.686704 7.898269 24 C 6.290506 9.250262 9.836078 5.538523 7.058381 25 C 4.973172 7.935834 8.919427 4.408850 6.047615 26 C 5.252983 2.376875 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575620 28 C 7.601594 4.083432 1.345136 4.031297 4.577845 29 C 7.845135 3.620721 2.354894 4.943828 5.055460 30 C 6.921914 2.347262 3.613300 4.794862 4.640919 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972924 6.895240 6.558658 4.701456 3.121802 33 H 6.741811 3.376793 4.812247 4.220646 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783313 37 H 4.427794 8.671787 11.301118 6.508276 7.186897 38 H 6.778390 10.746532 12.590837 7.903394 8.684955 39 H 7.116040 9.694853 9.675313 5.733487 7.398505 40 H 4.910518 7.321667 7.927370 3.573656 5.574329 41 H 6.562863 4.515395 2.593793 2.245379 3.690079 42 H 8.884021 4.509231 2.597788 5.988425 6.018293 43 H 7.362234 2.559426 4.513481 5.764925 5.379230 44 H 4.116292 2.312027 6.117380 3.363946 2.073313 45 H 3.467058 3.840518 6.736784 2.723479 2.044203 46 H 4.223230 4.648317 5.540786 2.597672 5.136547 47 H 3.519789 4.382471 6.628253 3.930017 5.937655 48 H 4.645532 3.479584 4.927681 3.331684 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369987 0.000000 9 N 9.054765 11.118574 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804876 0.000000 11 C 2.203912 1.321067 5.609527 11.213228 2.085665 12 C 2.427737 3.594304 3.341578 9.958142 3.464169 13 C 3.271243 4.338218 2.938145 9.937354 4.232989 14 C 4.594968 5.837579 2.467948 10.021575 5.686648 15 C 5.701331 6.828674 3.158159 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880656 5.952211 17 C 5.970720 7.986575 2.304866 7.760596 7.291201 18 C 5.179647 7.298705 1.376074 6.856900 6.481157 19 C 8.123488 10.249054 6.472282 1.163106 8.961502 20 C 5.543225 7.773823 2.454793 5.390105 6.759354 21 C 6.428027 8.687591 3.724286 4.831489 7.607539 22 C 7.140832 9.393402 4.867668 3.508739 8.206815 23 C 7.074984 9.270471 5.075588 2.592414 8.036618 24 C 6.278078 8.416211 4.238682 3.510313 7.233322 25 C 5.461824 7.628904 2.857961 4.833288 6.554346 26 C 3.973125 4.237703 4.397290 11.261237 4.555880 27 C 4.306028 4.256418 5.162084 11.415143 4.607964 28 C 5.374673 4.788532 6.517169 12.725477 5.426389 29 C 6.075608 5.274466 7.189313 13.820896 6.123901 30 C 5.844863 5.255017 6.664907 13.702741 6.084064 31 C 4.863504 4.757730 5.332415 12.488344 5.351303 32 H 2.100195 2.150191 6.305849 9.492913 1.081520 33 H 3.231397 2.149503 6.096887 12.160636 3.145877 34 H 3.215206 4.952785 1.886204 8.089021 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878417 3.348575 7.721186 8.143069 37 H 6.789331 9.014157 4.065522 5.637403 8.000868 38 H 7.960771 10.200323 5.828470 3.488161 8.998009 39 H 6.553293 8.562964 4.881169 3.491555 7.378211 40 H 5.082711 7.124977 2.510176 5.649857 6.142146 41 H 4.087125 4.311840 4.908374 10.601509 4.392288 42 H 7.014002 5.981910 8.265830 14.819538 6.933740 43 H 6.649472 5.951441 7.426411 14.619587 6.870476 44 H 3.259906 3.972063 4.056101 10.893670 4.124779 45 H 2.518598 4.198820 2.740974 9.136070 3.755717 46 H 5.583564 6.837728 2.961511 9.584253 6.563032 47 H 6.612393 7.834056 3.474205 10.542283 7.678918 48 H 6.031911 6.810613 4.159311 11.274608 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319497 1.554331 0.000000 14 C 4.742932 2.545997 1.563066 0.000000 15 C 5.808410 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157774 4.731236 4.782361 3.914766 4.693074 18 C 6.607503 4.329350 4.228260 3.662574 4.347081 19 C 10.255324 8.881935 8.854905 8.891194 9.230871 20 C 7.302618 5.296236 5.227621 4.916969 5.465818 21 C 8.277794 6.320297 6.464053 6.130408 6.765717 22 C 9.145661 7.396427 7.525154 7.324777 7.873889 23 C 9.144784 7.595419 7.558363 7.516198 7.905339 24 C 8.270981 6.769342 6.535604 6.570654 6.833227 25 C 7.307367 5.578861 5.286456 5.210646 5.525599 26 C 3.187486 2.502483 1.520228 2.534755 3.002503 27 C 3.545129 3.557047 2.528891 3.632021 3.689363 28 C 4.178250 4.690027 3.804088 4.784901 4.700323 29 C 4.499370 5.047046 4.346427 5.135894 5.141433 30 C 4.216907 4.365986 3.844300 4.425988 4.669972 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517559 4.804598 5.818223 34 H 4.332338 2.655349 1.921439 2.481889 3.060531 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520478 6.464995 6.754717 6.299433 7.054217 38 H 9.978317 8.251549 8.485361 8.259164 8.860080 39 H 8.524690 7.239007 6.883365 7.046533 7.167081 40 H 6.771561 5.112212 4.579735 4.582267 4.737713 41 H 3.838564 3.799113 2.721611 3.875425 3.839132 42 H 5.323755 6.092045 5.430716 6.189909 6.113290 43 H 4.887067 5.048848 4.694347 5.099590 5.383620 44 H 2.735370 1.090693 2.193076 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184983 46 H 5.975604 4.208213 2.769952 2.165637 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768970 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032714 2.500882 3.717197 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942595 3.759861 2.451935 2.424362 25 C 4.147833 3.760209 2.481728 3.718163 1.402675 26 C 3.850568 6.217689 5.717798 10.209227 6.708566 27 C 4.869856 7.216866 6.520710 10.430581 7.315169 28 C 6.130311 8.517753 7.879992 11.763735 8.699985 29 C 6.577020 8.976494 8.526249 12.819067 9.499193 30 C 5.863993 8.199383 7.934065 12.647956 9.046597 31 C 4.512833 6.827462 6.574171 11.411024 7.713874 32 H 6.739376 7.894311 6.994673 8.745338 7.059650 33 H 5.679146 7.568712 7.151866 11.172786 7.997378 34 H 2.424750 4.144302 3.120728 7.025996 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941645 37 H 4.824648 2.747354 2.727751 4.584868 2.162750 38 H 6.863150 5.078823 4.648896 2.671866 3.409189 39 H 6.174702 5.882286 4.631281 2.673335 3.409523 40 H 3.765055 4.026045 2.680509 4.594612 2.152364 41 H 4.890859 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508521 8.761324 8.637667 13.546557 9.826082 44 H 3.365428 5.085527 4.956768 9.801679 6.065376 45 H 2.553874 3.867070 3.481354 8.045466 4.411939 46 H 2.756371 4.800561 4.171949 8.521959 5.053760 47 H 2.703926 4.534191 4.422468 9.434048 5.598217 48 H 3.435145 5.727665 5.398548 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970784 9.003464 8.954984 7.855404 6.654585 27 C 8.633062 9.528055 9.278424 8.067613 6.997948 28 C 10.019383 10.912655 10.638098 9.406807 8.363922 29 C 10.783235 11.777606 11.630052 10.452835 9.326681 30 C 10.267808 11.365246 11.381502 10.296979 9.078116 31 C 8.911563 10.035393 10.113937 9.080409 7.826870 32 H 7.815022 8.242689 7.965919 7.218418 6.735246 33 H 9.003828 9.957527 10.011642 9.117094 8.071545 34 H 5.037912 5.927027 5.773603 4.665945 3.477667 35 H 6.797528 8.063913 8.384376 7.524869 6.151456 36 H 2.939959 4.261265 5.278520 5.289150 4.289483 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182383 8.961096 8.579662 7.317749 6.351712 42 H 11.861970 12.843980 12.667137 11.470241 10.367502 43 H 11.001606 12.151904 12.251217 11.212009 9.959655 44 H 7.011058 8.165884 8.486416 7.727028 6.498559 45 H 5.331013 6.429745 6.739301 6.040883 4.858987 46 H 6.418157 7.396989 7.259357 6.092511 4.865229 47 H 6.812554 7.961436 8.093352 7.110570 5.799026 48 H 7.820032 8.912545 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434312 6.219953 7.009750 7.080830 33 H 3.016666 3.475633 3.844173 3.842938 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273432 9.077531 10.450585 11.100076 10.459749 38 H 9.979016 10.546931 11.932376 12.768450 12.311785 39 H 8.082406 8.108509 9.392291 10.531082 10.517884 40 H 5.845035 6.076012 7.420147 8.429813 8.270175 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950041 4.022318 45 H 3.452970 4.466230 5.684614 6.107064 5.411056 46 H 3.330420 3.686634 4.789007 5.494764 5.261227 47 H 4.010464 4.750098 5.682124 6.005822 5.437566 48 H 2.665610 3.207451 3.968771 4.287156 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948038 4.905849 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826258 8.696695 8.495376 5.183618 5.218130 37 H 9.080024 8.276647 9.182644 5.566857 6.814248 38 H 10.967356 8.990310 10.795850 6.949307 8.936976 39 H 9.379718 7.272054 9.393646 4.964580 8.061611 40 H 7.076903 6.391903 7.492090 2.708602 5.603831 41 H 3.371056 5.069981 4.050945 3.173844 4.530287 42 H 3.392062 7.770675 4.605266 6.933632 6.069756 43 H 2.137511 7.887328 3.957579 6.553600 4.570695 44 H 2.790852 5.162018 2.696433 3.638414 2.573028 45 H 4.093715 4.605177 3.798235 2.549039 3.051991 46 H 4.262056 7.297025 6.143959 2.625831 3.063587 47 H 4.436293 8.521726 6.748873 3.875791 2.519324 48 H 3.083326 7.767556 5.618455 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325216 0.000000 38 H 4.727649 2.463700 0.000000 39 H 6.303089 4.962987 4.305984 0.000000 40 H 4.755947 4.301208 4.962263 2.478832 0.000000 41 H 8.189813 8.738271 10.000992 7.256701 5.387800 42 H 11.086180 12.184621 13.839226 11.506464 9.451118 43 H 9.709747 11.110103 13.067584 11.484906 9.192081 44 H 5.972020 7.013490 8.967386 8.253086 6.073572 45 H 4.766375 5.423552 7.242275 6.626353 4.570969 46 H 5.816781 6.864190 8.428458 6.312122 3.970625 47 H 5.434127 7.013621 8.902076 7.516031 5.117391 48 H 6.732830 8.113101 9.909844 8.021476 5.636985 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501833 0.000000 45 H 4.540991 7.162563 6.063695 1.773792 0.000000 46 H 3.524727 6.459283 6.096528 4.759945 4.396382 47 H 4.917934 6.929751 6.018901 4.919118 4.841878 48 H 3.562175 5.192648 4.591945 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755971492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212087671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000010 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1400 184. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 2 cycles NFock= 2 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 -0.000000255 -0.000003269 -0.000002116 2 9 -0.000000474 -0.000001540 -0.000000881 3 9 0.000002372 0.000003123 0.000001505 4 8 0.000000717 0.000000865 0.000000423 5 7 -0.000002202 0.000000805 0.000000960 6 7 -0.000002335 0.000001463 0.000001679 7 7 -0.000003088 0.000002380 0.000002271 8 7 0.000000460 -0.000001021 -0.000000805 9 7 -0.000000029 0.000001663 0.000001161 10 6 -0.000002860 0.000002399 0.000002338 11 6 -0.000002360 0.000001366 0.000001472 12 6 -0.000001509 -0.000000395 0.000000116 13 6 0.000000154 -0.000000123 -0.000000093 14 6 0.000000854 -0.000001263 -0.000001100 15 6 0.000002487 -0.000001122 -0.000001355 16 6 0.000000356 -0.000001749 -0.000001267 17 6 -0.000000424 -0.000002859 -0.000001806 18 6 -0.000000084 -0.000001615 -0.000001056 19 6 -0.000000248 0.000001244 0.000000600 20 6 -0.000000087 -0.000000892 -0.000000674 21 6 -0.000000843 -0.000001447 -0.000000605 22 6 -0.000000713 -0.000000828 -0.000000327 23 6 -0.000000006 0.000000402 0.000000333 24 6 0.000000723 0.000000933 0.000000634 25 6 0.000000833 0.000000232 -0.000000001 26 6 0.000000591 0.000000370 0.000000092 27 6 0.000001348 0.000001543 0.000000687 28 6 0.000001675 0.000001990 0.000000849 29 6 0.000001316 0.000001226 0.000000526 30 6 0.000000619 0.000000033 -0.000000129 31 6 0.000000275 -0.000000354 -0.000000349 32 1 -0.000003193 0.000003190 0.000002937 33 1 -0.000002340 0.000000881 0.000001223 34 1 0.000000587 0.000000496 0.000000193 35 1 0.000000420 -0.000002021 -0.000001452 36 1 -0.000000844 -0.000003546 -0.000002152 37 1 -0.000001559 -0.000002309 -0.000001174 38 1 -0.000001521 -0.000001132 -0.000000427 39 1 0.000001330 0.000001891 0.000000888 40 1 0.000001352 0.000000672 0.000000077 41 1 0.000001627 0.000002139 0.000001035 42 1 0.000001614 0.000001596 0.000000672 43 1 0.000000299 -0.000000568 -0.000000443 44 1 -0.000001927 -0.000001039 -0.000000222 45 1 -0.000001837 -0.000000729 -0.000000010 46 1 0.000002926 -0.000000339 -0.000000958 47 1 0.000002957 -0.000001919 -0.000002019 48 1 0.000002847 -0.000000822 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000028 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.05D-11 DEPred=-1.60D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.34355744D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 -0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 -0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 -0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 -0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 -0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 -0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 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0.00000 0.00063 D121 3.13114 0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.193460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979342 6.700017 2 9 0 -2.025396 10.793239 2.825096 3 9 0 2.451664 9.492844 0.044061 4 8 0 1.048679 8.394976 4.494280 5 7 0 1.086026 11.149281 5.102092 6 7 0 2.097043 10.862116 5.947816 7 7 0 2.723933 12.460362 4.473059 8 7 0 -0.528069 7.361688 6.474259 9 7 0 3.815122 4.275749 11.919163 10 6 0 3.051928 11.675316 5.531685 11 6 0 1.478428 12.094214 4.228374 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086172 9.166726 4.198457 14 6 0 -1.387627 8.317744 4.367630 15 6 0 -1.372943 7.095181 3.442902 16 6 0 -1.517966 7.870664 5.795373 17 6 0 -2.201397 7.295551 8.057928 18 6 0 -0.887282 7.037201 7.762379 19 6 0 3.017748 4.747217 11.215794 20 6 0 0.113349 6.455741 8.663745 21 6 0 -0.088986 6.423673 10.051640 22 6 0 0.858279 5.861448 10.892576 23 6 0 2.036639 5.325511 10.352126 24 6 0 2.254666 5.360348 8.967737 25 6 0 1.298029 5.921807 8.135593 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196455 9.331174 2.025185 28 6 0 1.340231 9.811700 0.731403 29 6 0 0.380226 10.610015 0.125274 30 6 0 -0.763064 10.931690 0.851017 31 6 0 -0.904334 10.449554 2.143189 32 1 0 4.018662 11.706873 6.015541 33 1 0 0.832312 12.479275 3.452384 34 1 0 0.863562 7.954280 5.347330 35 1 0 -2.244385 8.950300 4.120632 36 1 0 -2.739351 7.102443 8.975455 37 1 0 -0.985538 6.858370 10.482488 38 1 0 0.698621 5.841800 11.965730 39 1 0 3.168219 4.945579 8.554078 40 1 0 1.458411 5.944588 7.063057 41 1 0 1.968573 8.716726 2.471411 42 1 0 0.527755 10.969054 -0.887541 43 1 0 -1.546209 11.552199 0.428218 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491641 6.482799 3.646403 47 1 0 -2.267371 6.486087 3.597066 48 1 0 -1.343692 7.408179 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886202 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872005 5.494763 2.820820 0.000000 6 N 5.900390 5.172101 6.070830 3.049363 1.349025 7 N 7.599721 5.296338 5.338194 4.397077 2.190286 8 N 2.553981 5.228185 7.400546 2.733886 4.339816 9 N 9.345939 12.621069 13.042053 8.930293 10.058124 10 C 7.183443 5.820903 5.936120 3.981187 2.079912 11 C 6.562096 3.992306 5.022230 3.733598 1.345459 12 C 4.052530 3.007925 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900362 2.440818 3.830927 15 C 3.744948 3.805656 5.650534 2.942637 5.023462 16 C 1.736254 4.197794 7.174052 2.924964 4.243907 17 C 1.715453 6.296612 9.523715 4.946849 5.864755 18 C 2.542175 6.307130 8.760775 4.033853 5.280178 19 C 8.185551 11.506150 12.151092 7.896969 9.060647 20 C 3.980607 7.581421 9.433487 4.692538 5.971666 21 C 4.701471 8.664048 10.771553 6.005378 6.943346 22 C 6.076017 9.885463 11.550593 6.884272 7.844919 23 C 6.760733 10.151471 11.126325 6.686706 7.898279 24 C 6.290507 9.250258 9.836073 5.538518 7.058376 25 C 4.973173 7.935829 8.919421 4.408843 6.047608 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577845 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589402 1.356428 4.072390 3.682822 3.634041 32 H 7.972925 6.895237 6.558657 4.701457 3.121802 33 H 6.741808 3.376789 4.812249 4.220647 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212112 35 H 2.856713 2.263359 6.242248 3.360397 4.109795 36 H 2.452021 7.208233 10.603323 6.008389 6.783314 37 H 4.427794 8.671802 11.301132 6.508289 7.186930 38 H 6.778389 10.746544 12.590849 7.903405 8.684985 39 H 7.116041 9.694844 9.675302 5.733476 7.398490 40 H 4.910521 7.321656 7.927356 3.573639 5.574306 41 H 6.562863 4.515395 2.593793 2.245380 3.690080 42 H 8.884019 4.509231 2.597788 5.988426 6.018293 43 H 7.362232 2.559426 4.513481 5.764925 5.379228 44 H 4.116289 2.312027 6.117382 3.363946 2.073313 45 H 3.467057 3.840519 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540785 2.597673 5.136548 47 H 3.519790 4.382471 6.628252 3.930017 5.937655 48 H 4.645533 3.479584 4.927680 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369992 0.000000 9 N 9.054778 11.118591 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804893 0.000000 11 C 2.203912 1.321066 5.609530 11.213241 2.085665 12 C 2.427737 3.594304 3.341580 9.958148 3.464169 13 C 3.271243 4.338218 2.938147 9.937356 4.232990 14 C 4.594969 5.837579 2.467948 10.021575 5.686649 15 C 5.701333 6.828674 3.158157 10.330160 6.702249 16 C 4.694711 6.388079 1.303779 8.880656 5.952213 17 C 5.970724 7.986578 2.304866 7.760596 7.291205 18 C 5.179654 7.298711 1.376074 6.856900 6.481164 19 C 8.123502 10.249069 6.472282 1.163106 8.961519 20 C 5.543235 7.773833 2.454793 5.390105 6.759365 21 C 6.428054 8.687617 3.724288 4.831488 7.607568 22 C 7.140859 9.393430 4.867670 3.508738 8.206845 23 C 7.074997 9.270485 5.075589 2.592414 8.036633 24 C 6.278074 8.416207 4.238680 3.510313 7.233319 25 C 5.461817 7.628896 2.857958 4.833287 6.554339 26 C 3.973125 4.237702 4.397291 11.261240 4.555879 27 C 4.306028 4.256418 5.162085 11.415146 4.607964 28 C 5.374672 4.788531 6.517170 12.725479 5.426388 29 C 6.075607 5.274464 7.189313 13.820899 6.123899 30 C 5.844862 5.255014 6.664907 13.702744 6.084061 31 C 4.863503 4.757727 5.332415 12.488347 5.351300 32 H 2.100195 2.150191 6.305856 9.492933 1.081520 33 H 3.231397 2.149503 6.096889 12.160647 3.145877 34 H 3.215209 4.952788 1.886205 8.089023 4.320769 35 H 5.083467 6.093350 3.317979 10.926396 6.121088 36 H 6.833187 8.878420 3.348575 7.721187 8.143073 37 H 6.789370 9.014196 4.065527 5.637403 8.000910 38 H 7.960807 10.200361 5.828472 3.488160 8.998049 39 H 6.553277 8.562948 4.881166 3.491555 7.378194 40 H 5.082686 7.124952 2.510172 5.649856 6.142120 41 H 4.087125 4.311841 4.908375 10.601512 4.392288 42 H 7.014000 5.981908 8.265830 14.819541 6.933738 43 H 6.649470 5.951437 7.426412 14.619590 6.870473 44 H 3.259906 3.972063 4.056102 10.893675 4.124779 45 H 2.518599 4.198820 2.740976 9.136075 3.755717 46 H 5.583566 6.837729 2.961510 9.584249 6.563034 47 H 6.612395 7.834056 3.474203 10.542278 7.678919 48 H 6.031912 6.810612 4.159310 11.274606 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319497 1.554331 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157776 4.731237 4.782361 3.914766 4.693074 18 C 6.607508 4.329352 4.228261 3.662575 4.347080 19 C 10.255335 8.881940 8.854908 8.891194 9.230869 20 C 7.302625 5.296240 5.227623 4.916969 5.465816 21 C 8.277816 6.320313 6.464062 6.130411 6.765714 22 C 9.145684 7.396442 7.525163 7.324780 7.873886 23 C 9.144794 7.595424 7.558366 7.516199 7.905336 24 C 8.270977 6.769336 6.535600 6.570652 6.833226 25 C 7.307360 5.578853 5.286450 5.210644 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632021 3.689363 28 C 4.178251 4.690027 3.804088 4.784900 4.700322 29 C 4.499369 5.047047 4.346427 5.135893 5.141431 30 C 4.216905 4.365986 3.844300 4.425988 4.669971 31 C 3.567977 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590127 7.546892 33 H 1.080693 2.850101 3.517559 4.804597 5.818222 34 H 4.332341 2.655350 1.921439 2.481888 3.060530 35 H 4.873924 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520512 6.465020 6.754732 6.299439 7.054213 38 H 9.978349 8.251569 8.485373 8.259168 8.860075 39 H 8.524676 7.238994 6.883355 7.046530 7.167081 40 H 6.771538 5.112193 4.579721 4.582262 4.737715 41 H 3.838566 3.799113 2.721611 3.875425 3.839132 42 H 5.323754 6.092046 5.430716 6.189908 6.113288 43 H 4.887064 5.048848 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816791 4.230336 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975604 4.208213 2.769952 2.165637 1.092299 47 H 6.773526 4.713259 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424362 25 C 4.147832 3.760212 2.481729 3.718162 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216866 6.520711 10.430583 7.315171 28 C 6.130310 8.517752 7.879993 11.763737 8.699986 29 C 6.577020 8.976493 8.526250 12.819069 9.499195 30 C 5.863993 8.199382 7.934066 12.647958 9.046599 31 C 4.512833 6.827462 6.574172 11.411027 7.713875 32 H 6.739378 7.894316 6.994681 8.745357 7.059663 33 H 5.679146 7.568713 7.151869 11.172796 7.997384 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671865 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026049 2.680510 4.594611 2.152365 41 H 4.890859 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048100 9.606400 13.834813 10.572076 43 H 6.508520 8.761323 8.637667 13.546559 9.826084 44 H 3.365427 5.085526 4.956769 9.801684 6.065379 45 H 2.553874 3.867071 3.481357 8.045471 4.411943 46 H 2.756371 4.800560 4.171947 8.521956 5.053757 47 H 2.703926 4.534189 4.422466 9.434043 5.598213 48 H 3.435145 5.727664 5.398547 10.192753 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970793 9.003472 8.954987 7.855399 6.654579 27 C 8.633071 9.528063 9.278426 8.067608 6.997942 28 C 10.019392 10.912663 10.638101 9.406802 8.363916 29 C 10.783244 11.777614 11.630054 10.452831 9.326675 30 C 10.267817 11.365255 11.381505 10.296975 9.078110 31 C 8.911572 10.035402 10.113940 9.080405 7.826864 32 H 7.815054 8.242723 7.965937 7.218415 6.735239 33 H 9.003848 9.957548 10.011652 9.117090 8.071538 34 H 5.037920 5.927034 5.773605 4.665941 3.477660 35 H 6.797532 8.063917 8.384377 7.524868 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289488 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084701 41 H 8.182391 8.961104 8.579664 7.317744 6.351705 42 H 11.861979 12.843989 12.667139 11.470236 10.367496 43 H 11.001614 12.151913 12.251219 11.212004 9.959650 44 H 7.011072 8.165897 8.486420 7.727023 6.498550 45 H 5.331030 6.429761 6.739306 6.040877 4.858979 46 H 6.418153 7.396984 7.259355 6.092511 4.865229 47 H 6.812546 7.961427 8.093348 7.110570 5.799028 48 H 7.820030 8.912542 8.891828 7.767235 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434311 6.219951 7.009747 7.080828 33 H 3.016665 3.475635 3.844175 3.842938 3.421601 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100073 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273447 9.077546 10.450599 11.100091 10.459764 38 H 9.979028 10.546943 11.932388 12.768463 12.311797 39 H 8.082396 8.108499 9.392280 10.531072 10.517874 40 H 5.845021 6.075997 7.420133 8.429799 8.270162 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686633 4.789006 5.494763 5.261226 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207451 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948042 4.905851 0.000000 35 H 2.820244 7.100361 4.729300 3.486570 0.000000 36 H 7.826257 8.696700 8.495376 5.183618 5.218129 37 H 9.080039 8.276691 9.182674 5.566870 6.814255 38 H 10.967369 8.990355 10.795879 6.949317 8.936980 39 H 9.379708 7.272037 9.393632 4.964571 8.061608 40 H 7.076891 6.391877 7.492069 2.708584 5.603826 41 H 3.371056 5.069981 4.050947 3.173844 4.530287 42 H 3.392062 7.770672 4.605266 6.933631 6.069755 43 H 2.137511 7.887325 3.957577 6.553600 4.570694 44 H 2.790854 5.162018 2.696434 3.638414 2.573027 45 H 4.093715 4.605177 3.798235 2.549038 3.051992 46 H 4.262055 7.297027 6.143959 2.625830 3.063587 47 H 4.436293 8.521727 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325205 0.000000 38 H 4.727644 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738285 10.001004 7.256690 5.387785 42 H 11.086179 12.184636 13.839238 11.506454 9.451105 43 H 9.709746 11.110118 13.067597 11.484897 9.192069 44 H 5.972017 7.013513 8.967406 8.253074 6.073553 45 H 4.766376 5.423579 7.242297 6.626340 4.570948 46 H 5.816781 6.864185 8.428452 6.312123 3.970629 47 H 5.434126 7.013610 8.902065 7.516035 5.117399 48 H 6.732830 8.113099 9.909841 8.021476 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540990 7.162563 6.063695 1.773791 0.000000 46 H 3.524726 6.459281 6.096527 4.759945 4.396382 47 H 4.917934 6.929749 6.018900 4.919117 4.841878 48 H 3.562175 5.192647 4.591944 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754164230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210280466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000019 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2725 2590. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000243 -0.000003290 -0.000002146 2 9 -0.000000440 -0.000001536 -0.000000932 3 9 0.000002383 0.000003126 0.000001476 4 8 0.000000674 0.000000833 0.000000394 5 7 -0.000002183 0.000000597 0.000001141 6 7 -0.000002480 0.000001567 0.000001421 7 7 -0.000002713 0.000002384 0.000002413 8 7 0.000000415 -0.000000994 -0.000000762 9 7 -0.000000068 0.000001700 0.000001126 10 6 -0.000002896 0.000002464 0.000002313 11 6 -0.000002556 0.000001236 0.000001603 12 6 -0.000001458 -0.000000341 0.000000149 13 6 0.000000213 -0.000000036 -0.000000127 14 6 0.000000822 -0.000001328 -0.000001048 15 6 0.000002521 -0.000001068 -0.000001325 16 6 0.000000406 -0.000001739 -0.000001266 17 6 -0.000000492 -0.000002884 -0.000001792 18 6 0.000000012 -0.000001623 -0.000001060 19 6 0.000000142 0.000000994 0.000000939 20 6 -0.000000038 -0.000000950 -0.000000493 21 6 -0.000000920 -0.000001366 -0.000000879 22 6 -0.000001050 -0.000000643 -0.000000242 23 6 -0.000000079 0.000000448 0.000000306 24 6 0.000000752 0.000000947 0.000000213 25 6 0.000000616 0.000000315 -0.000000021 26 6 0.000000621 0.000000350 0.000000071 27 6 0.000001315 0.000001556 0.000000719 28 6 0.000001723 0.000001924 0.000000950 29 6 0.000001332 0.000001260 0.000000456 30 6 0.000000574 0.000000060 -0.000000115 31 6 0.000000247 -0.000000392 -0.000000232 32 1 -0.000003225 0.000003199 0.000002904 33 1 -0.000002414 0.000000935 0.000001101 34 1 0.000000581 0.000000515 0.000000184 35 1 0.000000417 -0.000002024 -0.000001457 36 1 -0.000000808 -0.000003563 -0.000002178 37 1 -0.000001465 -0.000002317 -0.000001174 38 1 -0.000001475 -0.000001129 -0.000000322 39 1 0.000001405 0.000001819 0.000000900 40 1 0.000001357 0.000000635 0.000000120 41 1 0.000001611 0.000002150 0.000001012 42 1 0.000001612 0.000001605 0.000000648 43 1 0.000000289 -0.000000557 -0.000000462 44 1 -0.000001924 -0.000001039 -0.000000237 45 1 -0.000001822 -0.000000705 -0.000000045 46 1 0.000002916 -0.000000335 -0.000000958 47 1 0.000002946 -0.000001932 -0.000002025 48 1 0.000002847 -0.000000826 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001480 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 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.46D-11 DEPred=-3.19D-12 R= 4.56D+00 Trust test= 4.56D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.80535751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 -0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.834039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979333 6.700012 2 9 0 -2.025399 10.793236 2.825095 3 9 0 2.451669 9.492856 0.044064 4 8 0 1.048677 8.394973 4.494278 5 7 0 1.086023 11.149276 5.102097 6 7 0 2.097037 10.862107 5.947822 7 7 0 2.723931 12.460359 4.473074 8 7 0 -0.528070 7.361684 6.474254 9 7 0 3.815127 4.275761 11.919163 10 6 0 3.051924 11.675309 5.531698 11 6 0 1.478427 12.094212 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086174 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372941 7.095177 3.442897 16 6 0 -1.517968 7.870658 5.795368 17 6 0 -2.201398 7.295546 8.057923 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017751 4.747226 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088972 6.423702 10.051639 22 6 0 0.858294 5.861481 10.892576 23 6 0 2.036642 5.325517 10.352124 24 6 0 2.254655 5.360325 8.967732 25 6 0 1.298018 5.921782 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125277 30 6 0 -0.763063 10.931695 0.851019 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018656 11.706863 6.015556 33 1 0 0.832312 12.479276 3.452395 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950295 4.120628 36 1 0 -2.739350 7.102435 8.975451 37 1 0 -0.985514 6.858421 10.482487 38 1 0 0.698647 5.841856 11.965733 39 1 0 3.168198 4.945535 8.554072 40 1 0 1.458389 5.944542 7.063049 41 1 0 1.968575 8.716731 2.471411 42 1 0 0.527759 10.969066 -0.887537 43 1 0 -1.546209 11.552203 0.428220 44 1 0 -0.971802 11.058747 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491640 6.482795 3.646398 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343689 7.408177 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886202 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409644 3.872008 5.494762 2.820819 0.000000 6 N 5.900385 5.172103 6.070829 3.049360 1.349025 7 N 7.599718 5.296344 5.338195 4.397077 2.190286 8 N 2.553981 5.228184 7.400546 2.733885 4.339811 9 N 9.345938 12.621065 13.042050 8.930290 10.058111 10 C 7.183439 5.820907 5.936120 3.981185 2.079912 11 C 6.562095 3.992312 5.022230 3.733598 1.345459 12 C 4.052529 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985672 5.900364 2.440818 3.830926 15 C 3.744949 3.805656 5.650537 2.942637 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243904 17 C 1.715453 6.296611 9.523715 4.946847 5.864749 18 C 2.542175 6.307128 8.760774 4.033851 5.280170 19 C 8.185550 11.506147 12.151090 7.896967 9.060635 20 C 3.980606 7.581418 9.433485 4.692536 5.971656 21 C 4.701471 8.664036 10.771542 6.005366 6.943315 22 C 6.076017 9.885451 11.550582 6.884261 7.844889 23 C 6.760732 10.151467 11.126323 6.686703 7.898267 24 C 6.290505 9.250263 9.836080 5.538525 7.058384 25 C 4.973171 7.935836 8.919430 4.408853 6.047619 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575620 28 C 7.601594 4.083432 1.345136 4.031297 4.577844 29 C 7.845135 3.620721 2.354894 4.943828 5.055460 30 C 6.921913 2.347262 3.613300 4.794862 4.640919 31 C 5.589402 1.356428 4.072390 3.682822 3.634043 32 H 7.972920 6.895241 6.558657 4.701455 3.121802 33 H 6.741809 3.376796 4.812248 4.220647 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212109 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783308 37 H 4.427794 8.671781 11.301113 6.508270 7.186883 38 H 6.778390 10.746527 12.590833 7.903390 8.684944 39 H 7.116039 9.694856 9.675318 5.733491 7.398512 40 H 4.910517 7.321671 7.927376 3.573663 5.574338 41 H 6.562864 4.515394 2.593793 2.245379 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018293 43 H 7.362233 2.559426 4.513481 5.764925 5.379230 44 H 4.116291 2.312026 6.117378 3.363946 2.073313 45 H 3.467054 3.840517 6.736784 2.723480 2.044203 46 H 4.223230 4.648317 5.540789 2.597673 5.136547 47 H 3.519792 4.382470 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369986 0.000000 9 N 9.054761 11.118570 7.617960 0.000000 10 C 1.321463 1.358149 5.684376 9.804871 0.000000 11 C 2.203912 1.321067 5.609526 11.213225 2.085665 12 C 2.427737 3.594304 3.341578 9.958142 3.464169 13 C 3.271242 4.338219 2.938145 9.937353 4.232989 14 C 4.594967 5.837580 2.467947 10.021575 5.686648 15 C 5.701330 6.828675 3.158158 10.330162 6.702248 16 C 4.694707 6.388077 1.303779 8.880656 5.952210 17 C 5.970715 7.986571 2.304866 7.760596 7.291196 18 C 5.179643 7.298702 1.376074 6.856900 6.481153 19 C 8.123485 10.249050 6.472282 1.163106 8.961498 20 C 5.543221 7.773820 2.454793 5.390105 6.759349 21 C 6.428016 8.687580 3.724285 4.831489 7.607527 22 C 7.140822 9.393392 4.867667 3.508739 8.206804 23 C 7.074980 9.270468 5.075588 2.592414 8.036614 24 C 6.278081 8.416214 4.238682 3.510313 7.233325 25 C 5.461828 7.628907 2.857961 4.833288 6.554350 26 C 3.973125 4.237705 4.397290 11.261236 4.555880 27 C 4.306027 4.256419 5.162084 11.415143 4.607964 28 C 5.374672 4.788533 6.517169 12.725476 5.426389 29 C 6.075608 5.274468 7.189313 13.820895 6.123902 30 C 5.844863 5.255019 6.664906 13.702741 6.084065 31 C 4.863504 4.757732 5.332414 12.488343 5.351303 32 H 2.100195 2.150191 6.305847 9.492907 1.081520 33 H 3.231397 2.149503 6.096887 12.160634 3.145877 34 H 3.215204 4.952785 1.886204 8.089020 4.320764 35 H 5.083466 6.093353 3.317979 10.926395 6.121088 36 H 6.833178 8.878412 3.348575 7.721185 8.143063 37 H 6.789316 9.014141 4.065521 5.637404 8.000851 38 H 7.960758 10.200309 5.828469 3.488161 8.997994 39 H 6.553300 8.562973 4.881169 3.491555 7.378219 40 H 5.082721 7.124988 2.510177 5.649857 6.142156 41 H 4.087123 4.311840 4.908374 10.601509 4.392287 42 H 7.014001 5.981912 8.265830 14.819537 6.933741 43 H 6.649472 5.951444 7.426411 14.619586 6.870478 44 H 3.259906 3.972062 4.056102 10.893670 4.124779 45 H 2.518599 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837730 2.961510 9.584252 6.563032 47 H 6.612392 7.834058 3.474205 10.542283 7.678918 48 H 6.031910 6.810614 4.159310 11.274607 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319498 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808411 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157771 4.731233 4.782360 3.914766 4.693076 18 C 6.607500 4.329348 4.228259 3.662574 4.347081 19 C 10.255321 8.881934 8.854905 8.891194 9.230871 20 C 7.302615 5.296235 5.227620 4.916969 5.465818 21 C 8.277784 6.320291 6.464049 6.130407 6.765718 22 C 9.145652 7.396422 7.525151 7.324776 7.873890 23 C 9.144781 7.595418 7.558362 7.516198 7.905338 24 C 8.270984 6.769345 6.535606 6.570654 6.833225 25 C 7.307371 5.578865 5.286458 5.210647 5.525597 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545130 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216910 4.365985 3.844300 4.425988 4.669973 31 C 3.567982 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517561 4.804600 5.818226 34 H 4.332339 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684895 5.841259 4.953399 5.698796 37 H 8.520464 6.464985 6.754711 6.299431 7.054218 38 H 9.978305 8.251541 8.485357 8.259163 8.860081 39 H 8.524698 7.239013 6.883368 7.046534 7.167079 40 H 6.771571 5.112220 4.579740 4.582269 4.737710 41 H 3.838565 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189910 6.113291 43 H 4.887069 5.048847 4.694347 5.099590 5.383621 44 H 2.735369 1.090693 2.193075 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975606 4.208214 2.769952 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209226 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763734 8.699985 29 C 6.577020 8.976493 8.526249 12.819066 9.499193 30 C 5.863993 8.199382 7.934064 12.647955 9.046596 31 C 4.512833 6.827461 6.574170 11.411023 7.713873 32 H 6.739374 7.894306 6.994668 8.745332 7.059645 33 H 5.679147 7.568709 7.151864 11.172784 7.997376 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890859 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508521 8.761322 8.637666 13.546556 9.826081 44 H 3.365428 5.085526 4.956767 9.801679 6.065376 45 H 2.553872 3.867066 3.481352 8.045466 4.411937 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703927 4.534193 4.422470 9.434048 5.598218 48 H 3.435145 5.727666 5.398548 10.192754 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654587 27 C 8.633059 9.528052 9.278423 8.067615 6.997951 28 C 10.019380 10.912652 10.638098 9.406809 8.363924 29 C 10.783232 11.777603 11.630052 10.452837 9.326683 30 C 10.267805 11.365243 11.381501 10.296981 9.078118 31 C 8.911559 10.035390 10.113936 9.080410 7.826871 32 H 7.815009 8.242677 7.965914 7.218420 6.735249 33 H 9.003820 9.957520 10.011640 9.117098 8.071549 34 H 5.037909 5.927024 5.773602 4.665947 3.477669 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289149 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961094 8.579662 7.317751 6.351715 42 H 11.861967 12.843977 12.667136 11.470243 10.367504 43 H 11.001602 12.151901 12.251216 11.212010 9.959657 44 H 7.011053 8.165880 8.486416 7.727032 6.498562 45 H 5.331007 6.429741 6.739301 6.040887 4.858992 46 H 6.418157 7.396989 7.259356 6.092509 4.865227 47 H 6.812557 7.961438 8.093352 7.110568 5.799024 48 H 7.820032 8.912545 8.891829 7.767234 6.490862 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434312 6.219952 7.009750 7.080831 33 H 3.016669 3.475636 3.844175 3.842941 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018010 9.196485 37 H 8.273426 9.077526 10.450579 11.100070 10.459743 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082409 8.108514 9.392295 10.531086 10.517887 40 H 5.845040 6.076018 7.420152 8.429818 8.270179 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898439 4.950039 4.022316 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330421 3.686637 4.789010 5.494766 5.261228 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429262 4.948036 4.905850 0.000000 35 H 2.820245 7.100361 4.729305 3.486571 0.000000 36 H 7.826256 8.696688 8.495372 5.183617 5.218130 37 H 9.080017 8.276628 9.182631 5.566852 6.814246 38 H 10.967351 8.990293 10.795839 6.949303 8.936974 39 H 9.379721 7.272063 9.393654 4.964584 8.061613 40 H 7.076908 6.391914 7.492100 2.708608 5.603832 41 H 3.371056 5.069979 4.050947 3.173844 4.530288 42 H 3.392062 7.770676 4.605268 6.933632 6.069756 43 H 2.137511 7.887329 3.957583 6.553600 4.570695 44 H 2.790851 5.162018 2.696432 3.638414 2.573029 45 H 4.093714 4.605178 3.798234 2.549040 3.051990 46 H 4.262057 7.297024 6.143962 2.625831 3.063587 47 H 4.436293 8.521725 6.748876 3.875792 2.519324 48 H 3.083326 7.767555 5.618459 3.725686 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738266 10.000988 7.256706 5.387807 42 H 11.086179 12.184615 13.839221 11.506469 9.451124 43 H 9.709746 11.110097 13.067580 11.484910 9.192085 44 H 5.972018 7.013481 8.967380 8.253093 6.073579 45 H 4.766371 5.423541 7.242268 6.626361 4.570978 46 H 5.816782 6.864191 8.428458 6.312119 3.970621 47 H 5.434131 7.013625 8.902079 7.516028 5.117386 48 H 6.732832 8.113101 9.909844 8.021474 5.636982 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524730 6.459285 6.096530 4.759946 4.396382 47 H 4.917936 6.929752 6.018901 4.919118 4.841877 48 H 3.562175 5.192650 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757162282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213278446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000002 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000265 -0.000003272 -0.000002090 2 9 -0.000000493 -0.000001520 -0.000000891 3 9 0.000002374 0.000003120 0.000001507 4 8 0.000000720 0.000000877 0.000000394 5 7 -0.000002165 0.000000887 0.000000982 6 7 -0.000002292 0.000001361 0.000001745 7 7 -0.000003149 0.000002293 0.000002323 8 7 0.000000466 -0.000001001 -0.000000828 9 7 -0.000000096 0.000001697 0.000001105 10 6 -0.000002867 0.000002484 0.000002299 11 6 -0.000002394 0.000001399 0.000001320 12 6 -0.000001524 -0.000000339 0.000000140 13 6 0.000000127 -0.000000177 -0.000000077 14 6 0.000000874 -0.000001274 -0.000001116 15 6 0.000002474 -0.000001104 -0.000001379 16 6 0.000000386 -0.000001751 -0.000001227 17 6 -0.000000452 -0.000002851 -0.000001794 18 6 -0.000000101 -0.000001606 -0.000001081 19 6 -0.000000059 0.000001141 0.000000765 20 6 -0.000000079 -0.000000898 -0.000000688 21 6 -0.000000843 -0.000001440 -0.000000600 22 6 -0.000000817 -0.000000794 -0.000000285 23 6 -0.000000062 0.000000433 0.000000262 24 6 0.000000746 0.000000946 0.000000554 25 6 0.000000811 0.000000243 -0.000000019 26 6 0.000000614 0.000000356 0.000000090 27 6 0.000001355 0.000001534 0.000000685 28 6 0.000001651 0.000002008 0.000000818 29 6 0.000001316 0.000001219 0.000000543 30 6 0.000000623 0.000000035 -0.000000115 31 6 0.000000271 -0.000000348 -0.000000419 32 1 -0.000003202 0.000003173 0.000002952 33 1 -0.000002316 0.000000869 0.000001255 34 1 0.000000573 0.000000497 0.000000183 35 1 0.000000431 -0.000002023 -0.000001452 36 1 -0.000000861 -0.000003553 -0.000002159 37 1 -0.000001556 -0.000002326 -0.000001158 38 1 -0.000001502 -0.000001146 -0.000000410 39 1 0.000001351 0.000001882 0.000000902 40 1 0.000001368 0.000000667 0.000000082 41 1 0.000001635 0.000002131 0.000001042 42 1 0.000001614 0.000001591 0.000000680 43 1 0.000000307 -0.000000572 -0.000000438 44 1 -0.000001922 -0.000001053 -0.000000185 45 1 -0.000001826 -0.000000723 0.000000001 46 1 0.000002944 -0.000000338 -0.000000948 47 1 0.000002962 -0.000001913 -0.000002015 48 1 0.000002847 -0.000000820 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001480 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 0.000000034 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= -4.09D-12 DEPred=-5.83D-12 R= 7.02D-01 Trust test= 7.02D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.00874828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429970D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000018 0.000004 NO Predicted change in Energy=-7.232802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979340 6.700016 2 9 0 -2.025395 10.793241 2.825096 3 9 0 2.451662 9.492841 0.044060 4 8 0 1.048678 8.394976 4.494280 5 7 0 1.086028 11.149281 5.102092 6 7 0 2.097044 10.862115 5.947816 7 7 0 2.723935 12.460360 4.473057 8 7 0 -0.528069 7.361690 6.474259 9 7 0 3.815123 4.275751 11.919164 10 6 0 3.051930 11.675315 5.531685 11 6 0 1.478430 12.094213 4.228373 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086173 9.166726 4.198457 14 6 0 -1.387628 8.317745 4.367631 15 6 0 -1.372944 7.095182 3.442903 16 6 0 -1.517967 7.870665 5.795373 17 6 0 -2.201399 7.295548 8.057927 18 6 0 -0.887283 7.037200 7.762379 19 6 0 3.017748 4.747218 11.215795 20 6 0 0.113349 6.455741 8.663745 21 6 0 -0.088988 6.423669 10.051640 22 6 0 0.858276 5.861445 10.892576 23 6 0 2.036640 5.325512 10.352126 24 6 0 2.254668 5.360353 8.967738 25 6 0 1.298031 5.921812 8.135594 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196454 9.331173 2.025184 28 6 0 1.340230 9.811699 0.731402 29 6 0 0.380225 10.610014 0.125274 30 6 0 -0.763064 10.931691 0.851017 31 6 0 -0.904334 10.449555 2.143189 32 1 0 4.018663 11.706871 6.015541 33 1 0 0.832314 12.479274 3.452383 34 1 0 0.863561 7.954281 5.347330 35 1 0 -2.244385 8.950302 4.120633 36 1 0 -2.739353 7.102438 8.975453 37 1 0 -0.985543 6.858362 10.482487 38 1 0 0.698617 5.841794 11.965730 39 1 0 3.168223 4.945587 8.554079 40 1 0 1.458415 5.944595 7.063058 41 1 0 1.968572 8.716725 2.471410 42 1 0 0.527754 10.969053 -0.887542 43 1 0 -1.546209 11.552200 0.428218 44 1 0 -0.971799 11.058751 4.865908 45 1 0 -0.284873 10.075116 6.172404 46 1 0 -0.491642 6.482800 3.646403 47 1 0 -2.267372 6.486089 3.597066 48 1 0 -1.343694 7.408180 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409649 3.872005 5.494765 2.820820 0.000000 6 N 5.900393 5.172101 6.070832 3.049363 1.349025 7 N 7.599724 5.296338 5.338195 4.397076 2.190286 8 N 2.553981 5.228185 7.400546 2.733886 4.339816 9 N 9.345939 12.621070 13.042054 8.930293 10.058124 10 C 7.183446 5.820903 5.936122 3.981187 2.079912 11 C 6.562099 3.992306 5.022230 3.733597 1.345459 12 C 4.052533 3.007925 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985673 5.900361 2.440818 3.830927 15 C 3.744946 3.805656 5.650532 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243907 17 C 1.715453 6.296614 9.523715 4.946850 5.864758 18 C 2.542175 6.307131 8.760775 4.033853 5.280179 19 C 8.185551 11.506151 12.151093 7.896970 9.060647 20 C 3.980607 7.581422 9.433487 4.692539 5.971666 21 C 4.701471 8.664050 10.771555 6.005380 6.943349 22 C 6.076017 9.885465 11.550594 6.884274 7.844921 23 C 6.760733 10.151471 11.126325 6.686706 7.898279 24 C 6.290507 9.250257 9.836071 5.538517 7.058373 25 C 4.973173 7.935829 8.919419 4.408842 6.047604 26 C 5.252983 2.376876 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055460 30 C 6.921913 2.347262 3.613300 4.794862 4.640918 31 C 5.589403 1.356428 4.072390 3.682822 3.634042 32 H 7.972928 6.895237 6.558659 4.701456 3.121802 33 H 6.741811 3.376788 4.812248 4.220645 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212111 35 H 2.856714 2.263360 6.242248 3.360396 4.109795 36 H 2.452021 7.208235 10.603323 6.008390 6.783318 37 H 4.427793 8.671805 11.301134 6.508292 7.186936 38 H 6.778389 10.746547 12.590851 7.903408 8.684989 39 H 7.116042 9.694843 9.675299 5.733474 7.398485 40 H 4.910521 7.321654 7.927353 3.573636 5.574299 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018294 43 H 7.362233 2.559426 4.513481 5.764925 5.379229 44 H 4.116292 2.312028 6.117383 3.363946 2.073313 45 H 3.467061 3.840519 6.736785 2.723478 2.044203 46 H 4.223229 4.648317 5.540782 2.597672 5.136547 47 H 3.519787 4.382471 6.628250 3.930017 5.937655 48 H 4.645531 3.479584 4.927678 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369991 0.000000 9 N 9.054777 11.118589 7.617961 0.000000 10 C 1.321463 1.358149 5.684383 9.804892 0.000000 11 C 2.203912 1.321066 5.609529 11.213240 2.085665 12 C 2.427737 3.594303 3.341580 9.958148 3.464169 13 C 3.271243 4.338218 2.938146 9.937357 4.232989 14 C 4.594969 5.837579 2.467948 10.021576 5.686648 15 C 5.701333 6.828673 3.158158 10.330162 6.702249 16 C 4.694712 6.388079 1.303779 8.880657 5.952214 17 C 5.970727 7.986581 2.304866 7.760597 7.291208 18 C 5.179655 7.298712 1.376074 6.856901 6.481165 19 C 8.123501 10.249068 6.472283 1.163106 8.961517 20 C 5.543235 7.773833 2.454793 5.390106 6.759365 21 C 6.428057 8.687621 3.724289 4.831489 7.607572 22 C 7.140862 9.393433 4.867670 3.508739 8.206848 23 C 7.074996 9.270484 5.075589 2.592414 8.036632 24 C 6.278070 8.416202 4.238680 3.510313 7.233314 25 C 5.461813 7.628892 2.857958 4.833288 6.554335 26 C 3.973125 4.237702 4.397291 11.261240 4.555879 27 C 4.306029 4.256418 5.162084 11.415146 4.607965 28 C 5.374674 4.788531 6.517169 12.725480 5.426389 29 C 6.075608 5.274465 7.189313 13.820899 6.123900 30 C 5.844863 5.255014 6.664907 13.702745 6.084062 31 C 4.863503 4.757727 5.332416 12.488347 5.351301 32 H 2.100195 2.150191 6.305855 9.492931 1.081520 33 H 3.231397 2.149503 6.096888 12.160646 3.145877 34 H 3.215209 4.952786 1.886205 8.089024 4.320768 35 H 5.083467 6.093350 3.317979 10.926397 6.121088 36 H 6.833191 8.878424 3.348575 7.721188 8.143077 37 H 6.789376 9.014203 4.065527 5.637403 8.000917 38 H 7.960812 10.200366 5.828473 3.488161 8.998055 39 H 6.553269 8.562940 4.881166 3.491555 7.378186 40 H 5.082678 7.124944 2.510171 5.649857 6.142112 41 H 4.087127 4.311841 4.908374 10.601512 4.392289 42 H 7.014002 5.981909 8.265830 14.819541 6.933740 43 H 6.649471 5.951438 7.426412 14.619590 6.870474 44 H 3.259906 3.972063 4.056101 10.893674 4.124779 45 H 2.518598 4.198820 2.740976 9.136075 3.755717 46 H 5.583566 6.837728 2.961511 9.584251 6.563033 47 H 6.612395 7.834055 3.474203 10.542279 7.678919 48 H 6.031913 6.810611 4.159311 11.274608 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157779 4.731240 4.782363 3.914766 4.693073 18 C 6.607509 4.329354 4.228261 3.662575 4.347080 19 C 10.255335 8.881940 8.854908 8.891195 9.230870 20 C 7.302625 5.296241 5.227624 4.916970 5.465817 21 C 8.277820 6.320316 6.464064 6.130412 6.765714 22 C 9.145687 7.396443 7.525164 7.324780 7.873886 23 C 9.144794 7.595424 7.558366 7.516199 7.905338 24 C 8.270973 6.769334 6.535598 6.570652 6.833228 25 C 7.307356 5.578851 5.286448 5.210644 5.525600 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700320 29 C 4.499369 5.047048 4.346427 5.135892 5.141430 30 C 4.216905 4.365987 3.844300 4.425988 4.669971 31 C 3.567977 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590126 7.546891 33 H 1.080694 2.850101 3.517558 4.804596 5.818221 34 H 4.332339 2.655349 1.921439 2.481888 3.060531 35 H 4.873924 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684901 5.841262 4.953399 5.698793 37 H 8.520519 6.465025 6.754735 6.299440 7.054213 38 H 9.978354 8.251573 8.485375 8.259169 8.860075 39 H 8.524669 7.238990 6.883353 7.046529 7.167084 40 H 6.771531 5.112188 4.579718 4.582262 4.737718 41 H 3.838565 3.799114 2.721611 3.875424 3.839131 42 H 5.323754 6.092046 5.430716 6.189908 6.113287 43 H 4.887064 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816791 4.230336 45 H 3.311381 1.091217 2.181999 2.749842 4.184983 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717800 10.209230 6.708568 27 C 4.869855 7.216866 6.520711 10.430584 7.315171 28 C 6.130310 8.517753 7.879993 11.763738 8.699986 29 C 6.577020 8.976494 8.526250 12.819070 9.499195 30 C 5.863993 8.199384 7.934067 12.647959 9.046599 31 C 4.512833 6.827463 6.574173 11.411027 7.713876 32 H 6.739378 7.894319 6.994682 8.745355 7.059663 33 H 5.679146 7.568716 7.151870 11.172796 7.997384 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824653 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048100 9.606400 13.834813 10.572077 43 H 6.508521 8.761324 8.637668 13.546560 9.826084 44 H 3.365427 5.085528 4.956769 9.801684 6.065379 45 H 2.553875 3.867075 3.481358 8.045471 4.411943 46 H 2.756371 4.800559 4.171947 8.521958 5.053758 47 H 2.703925 4.534187 4.422465 9.434044 5.598213 48 H 3.435145 5.727663 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003474 8.954987 7.855398 6.654578 27 C 8.633072 9.528065 9.278426 8.067607 6.997941 28 C 10.019394 10.912664 10.638101 9.406801 8.363914 29 C 10.783246 11.777616 11.630055 10.452829 9.326673 30 C 10.267819 11.365256 11.381505 10.296974 9.078109 31 C 8.911573 10.035403 10.113940 9.080404 7.826863 32 H 7.815057 8.242726 7.965935 7.218409 6.735234 33 H 9.003852 9.957550 10.011651 9.117086 8.071534 34 H 5.037922 5.927035 5.773606 4.665940 3.477659 35 H 6.797533 8.063917 8.384377 7.524868 6.151453 36 H 2.939955 4.261263 5.278522 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961106 8.579664 7.317742 6.351704 42 H 11.861981 12.843990 12.667140 11.470235 10.367495 43 H 11.001616 12.151914 12.251220 11.212004 9.959649 44 H 7.011074 8.165899 8.486420 7.727020 6.498548 45 H 5.331033 6.429763 6.739306 6.040874 4.858976 46 H 6.418153 7.396985 7.259356 6.092513 4.865231 47 H 6.812545 7.961427 8.093349 7.110572 5.799030 48 H 7.820030 8.912543 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434312 6.219952 7.009748 7.080828 33 H 3.016664 3.475634 3.844174 3.842938 3.421601 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271954 8.292411 9.588924 10.018010 9.196486 37 H 8.273449 9.077548 10.450602 11.100094 10.459767 38 H 9.979030 10.546946 11.932390 12.768465 12.311800 39 H 8.082394 8.108496 9.392278 10.531070 10.517872 40 H 5.845019 6.075994 7.420130 8.429797 8.270160 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466230 5.684615 6.107066 5.411058 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010463 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948041 4.905850 0.000000 35 H 2.820245 7.100361 4.729300 3.486570 0.000000 36 H 7.826258 8.696704 8.495380 5.183619 5.218129 37 H 9.080042 8.276698 9.182680 5.566872 6.814256 38 H 10.967371 8.990361 10.795883 6.949319 8.936981 39 H 9.379707 7.272027 9.393626 4.964569 8.061607 40 H 7.076889 6.391868 7.492062 2.708581 5.603826 41 H 3.371056 5.069982 4.050946 3.173843 4.530287 42 H 3.392062 7.770674 4.605266 6.933631 6.069755 43 H 2.137511 7.887325 3.957577 6.553600 4.570695 44 H 2.790855 5.162017 2.696435 3.638413 2.573027 45 H 4.093716 4.605177 3.798236 2.549038 3.051992 46 H 4.262055 7.297026 6.143957 2.625830 3.063587 47 H 4.436293 8.521727 6.748871 3.875791 2.519325 48 H 3.083325 7.767556 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738287 10.001006 7.256687 5.387782 42 H 11.086179 12.184638 13.839241 11.506452 9.451103 43 H 9.709747 11.110121 13.067600 11.484895 9.192067 44 H 5.972020 7.013517 8.967408 8.253070 6.073549 45 H 4.766380 5.423584 7.242300 6.626336 4.570943 46 H 5.816780 6.864185 8.428452 6.312125 3.970632 47 H 5.434123 7.013608 8.902064 7.516038 5.117402 48 H 6.732828 8.113099 9.909841 8.021478 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501836 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759945 4.396382 47 H 4.917932 6.929748 6.018900 4.919117 4.841878 48 H 3.562174 5.192645 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753134118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209250381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2566 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000264 -0.000003280 -0.000002165 2 9 -0.000000414 -0.000001555 -0.000000922 3 9 0.000002398 0.000003125 0.000001464 4 8 0.000000656 0.000000836 0.000000431 5 7 -0.000002023 0.000000625 0.000001104 6 7 -0.000002592 0.000001639 0.000001358 7 7 -0.000002725 0.000002533 0.000002246 8 7 0.000000398 -0.000001014 -0.000000690 9 7 -0.000000017 0.000001673 0.000001169 10 6 -0.000002893 0.000002283 0.000002459 11 6 -0.000002679 0.000001161 0.000001706 12 6 -0.000001442 -0.000000371 0.000000129 13 6 0.000000241 0.000000000 -0.000000165 14 6 0.000000805 -0.000001333 -0.000001061 15 6 0.000002530 -0.000001070 -0.000001309 16 6 0.000000399 -0.000001743 -0.000001301 17 6 -0.000000432 -0.000002886 -0.000001796 18 6 0.000000034 -0.000001635 -0.000001073 19 6 -0.000000025 0.000001086 0.000000793 20 6 -0.000000045 -0.000000944 -0.000000490 21 6 -0.000000890 -0.000001371 -0.000000912 22 6 -0.000000936 -0.000000690 -0.000000269 23 6 -0.000000087 0.000000454 0.000000328 24 6 0.000000740 0.000000934 0.000000299 25 6 0.000000608 0.000000306 0.000000022 26 6 0.000000599 0.000000362 0.000000068 27 6 0.000001291 0.000001573 0.000000729 28 6 0.000001717 0.000001913 0.000000995 29 6 0.000001337 0.000001265 0.000000436 30 6 0.000000567 0.000000059 -0.000000118 31 6 0.000000266 -0.000000419 -0.000000168 32 1 -0.000003163 0.000003225 0.000002909 33 1 -0.000002376 0.000000930 0.000001129 34 1 0.000000601 0.000000508 0.000000194 35 1 0.000000403 -0.000002020 -0.000001454 36 1 -0.000000799 -0.000003559 -0.000002176 37 1 -0.000001470 -0.000002300 -0.000001171 38 1 -0.000001472 -0.000001113 -0.000000349 39 1 0.000001378 0.000001816 0.000000903 40 1 0.000001351 0.000000625 0.000000117 41 1 0.000001605 0.000002159 0.000000999 42 1 0.000001611 0.000001610 0.000000643 43 1 0.000000284 -0.000000552 -0.000000468 44 1 -0.000001930 -0.000001039 -0.000000259 45 1 -0.000001832 -0.000000708 -0.000000066 46 1 0.000002902 -0.000000334 -0.000000965 47 1 0.000002940 -0.000001941 -0.000002028 48 1 0.000002844 -0.000000827 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001479 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 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= 7.73D-12 DEPred=-7.23D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.74138018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 -0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.723884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700011 2 9 0 -2.025400 10.793232 2.825094 3 9 0 2.451674 9.492865 0.044068 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086019 11.149275 5.102099 6 7 0 2.097035 10.862106 5.947823 7 7 0 2.723925 12.460364 4.473079 8 7 0 -0.528070 7.361681 6.474252 9 7 0 3.815126 4.275760 11.919162 10 6 0 3.051920 11.675310 5.531701 11 6 0 1.478421 12.094216 4.228390 12 6 0 -0.145752 10.401600 5.140512 13 6 0 -0.086174 9.166721 4.198455 14 6 0 -1.387628 8.317735 4.367624 15 6 0 -1.372938 7.095174 3.442895 16 6 0 -1.517968 7.870655 5.795366 17 6 0 -2.201397 7.295547 8.057923 18 6 0 -0.887282 7.037197 7.762373 19 6 0 3.017751 4.747225 11.215792 20 6 0 0.113351 6.455741 8.663741 21 6 0 -0.088963 6.423720 10.051640 22 6 0 0.858303 5.861498 10.892577 23 6 0 2.036641 5.325517 10.352123 24 6 0 2.254646 5.360307 8.967729 25 6 0 1.298009 5.921764 8.135585 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196459 9.331182 2.025187 28 6 0 1.340237 9.811714 0.731407 29 6 0 0.380231 10.610027 0.125279 30 6 0 -0.763063 10.931695 0.851019 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018652 11.706865 6.015558 33 1 0 0.832306 12.479281 3.452401 34 1 0 0.863561 7.954275 5.347327 35 1 0 -2.244386 8.950290 4.120625 36 1 0 -2.739348 7.102438 8.975451 37 1 0 -0.985497 6.858454 10.482488 38 1 0 0.698663 5.841888 11.965735 39 1 0 3.168183 4.945503 8.554068 40 1 0 1.458374 5.944511 7.063045 41 1 0 1.968578 8.716735 2.471413 42 1 0 0.527762 10.969071 -0.887535 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971805 11.058743 4.865903 45 1 0 -0.284886 10.075107 6.172402 46 1 0 -0.491637 6.482792 3.646398 47 1 0 -2.267366 6.486079 3.597053 48 1 0 -1.343684 7.408174 2.395960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872008 5.494760 2.820819 0.000000 6 N 5.900381 5.172103 6.070825 3.049359 1.349025 7 N 7.599714 5.296345 5.338193 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733884 4.339811 9 N 9.345938 12.621064 13.042050 8.930289 10.058111 10 C 7.183435 5.820907 5.936116 3.981186 2.079912 11 C 6.562090 3.992313 5.022230 3.733601 1.345459 12 C 4.052524 3.007925 5.791905 2.422980 1.441441 13 C 4.016762 2.879627 4.879137 1.403922 2.474091 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744951 3.805656 5.650541 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243903 17 C 1.715453 6.296608 9.523715 4.946846 5.864743 18 C 2.542175 6.307126 8.760774 4.033849 5.280167 19 C 8.185550 11.506145 12.151089 7.896966 9.060634 20 C 3.980606 7.581416 9.433485 4.692534 5.971653 21 C 4.701472 8.664028 10.771536 6.005359 6.943299 22 C 6.076017 9.885445 11.550576 6.884255 7.844876 23 C 6.760731 10.151465 11.126322 6.686702 7.898265 24 C 6.290504 9.250266 9.836086 5.538531 7.058395 25 C 4.973170 7.935840 8.919437 4.408859 6.047631 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640918 31 C 5.589400 1.356428 4.072390 3.682822 3.634043 32 H 7.972916 6.895241 6.558652 4.701454 3.121802 33 H 6.741804 3.376797 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212109 35 H 2.856713 2.263358 6.242251 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783302 37 H 4.427795 8.671768 11.301101 6.508258 7.186857 38 H 6.778391 10.746518 12.590823 7.903380 8.684924 39 H 7.116038 9.694863 9.675329 5.733501 7.398533 40 H 4.910515 7.321680 7.927390 3.573678 5.574363 41 H 6.562864 4.515394 2.593793 2.245380 3.690077 42 H 8.884020 4.509231 2.597789 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379230 44 H 4.116287 2.312025 6.117375 3.363946 2.073312 45 H 3.467048 3.840516 6.736783 2.723481 2.044203 46 H 4.223232 4.648317 5.540794 2.597673 5.136548 47 H 3.519796 4.382469 6.628259 3.930017 5.937655 48 H 4.645536 3.479585 4.927685 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369987 0.000000 9 N 9.054760 11.118571 7.617959 0.000000 10 C 1.321463 1.358149 5.684376 9.804871 0.000000 11 C 2.203912 1.321067 5.609527 11.213225 2.085665 12 C 2.427737 3.594304 3.341577 9.958141 3.464169 13 C 3.271241 4.338221 2.938145 9.937352 4.232989 14 C 4.594967 5.837581 2.467947 10.021574 5.686648 15 C 5.701329 6.828677 3.158157 10.330161 6.702248 16 C 4.694706 6.388077 1.303779 8.880656 5.952209 17 C 5.970709 7.986565 2.304866 7.760595 7.291190 18 C 5.179639 7.298699 1.376073 6.856900 6.481150 19 C 8.123484 10.249050 6.472281 1.163106 8.961497 20 C 5.543218 7.773818 2.454793 5.390105 6.759347 21 C 6.427998 8.687563 3.724283 4.831489 7.607509 22 C 7.140807 9.393377 4.867666 3.508739 8.206788 23 C 7.074979 9.270467 5.075587 2.592414 8.036613 24 C 6.278094 8.416229 4.238683 3.510313 7.233340 25 C 5.461842 7.628923 2.857963 4.833288 6.554366 26 C 3.973123 4.237706 4.397290 11.261235 4.555879 27 C 4.306023 4.256419 5.162085 11.415142 4.607961 28 C 5.374668 4.788532 6.517170 12.725475 5.426386 29 C 6.075605 5.274468 7.189313 13.820895 6.123899 30 C 5.844861 5.255019 6.664906 13.702740 6.084063 31 C 4.863502 4.757732 5.332414 12.488342 5.351303 32 H 2.100195 2.150191 6.305847 9.492907 1.081520 33 H 3.231397 2.149503 6.096888 12.160634 3.145877 34 H 3.215203 4.952787 1.886204 8.089019 4.320765 35 H 5.083466 6.093354 3.317979 10.926395 6.121089 36 H 6.833171 8.878405 3.348575 7.721184 8.143056 37 H 6.789287 9.014111 4.065517 5.637404 8.000821 38 H 7.960735 10.200284 5.828467 3.488161 8.997968 39 H 6.553325 8.563000 4.881171 3.491554 7.378248 40 H 5.082750 7.125018 2.510180 5.649857 6.142188 41 H 4.087119 4.311841 4.908375 10.601508 4.392284 42 H 7.013998 5.981911 8.265830 14.819537 6.933738 43 H 6.649471 5.951444 7.426411 14.619585 6.870477 44 H 3.259907 3.972061 4.056102 10.893670 4.124779 45 H 2.518600 4.198820 2.740974 9.136070 3.755718 46 H 5.583562 6.837734 2.961508 9.584249 6.563033 47 H 6.612392 7.834059 3.474205 10.542283 7.678918 48 H 6.031908 6.810616 4.159309 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157765 4.731229 4.782358 3.914766 4.693078 18 C 6.607497 4.329345 4.228257 3.662574 4.347082 19 C 10.255321 8.881933 8.854904 8.891193 9.230869 20 C 7.302613 5.296232 5.227619 4.916969 5.465818 21 C 8.277768 6.320279 6.464041 6.130404 6.765719 22 C 9.145639 7.396411 7.525145 7.324774 7.873891 23 C 9.144780 7.595416 7.558361 7.516197 7.905337 24 C 8.270997 6.769353 6.535610 6.570655 6.833222 25 C 7.307385 5.578874 5.286464 5.210648 5.525594 26 C 3.187490 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689367 28 C 4.178252 4.690024 3.804088 4.784902 4.700327 29 C 4.499372 5.047044 4.346427 5.135895 5.141436 30 C 4.216910 4.365984 3.844299 4.425989 4.669975 31 C 3.567983 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590125 7.546889 33 H 1.080694 2.850101 3.517564 4.804602 5.818230 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873928 2.747860 2.170433 1.093238 2.158749 36 H 8.077253 5.684890 5.841257 4.953400 5.698799 37 H 8.520437 6.464965 6.754698 6.299427 7.054220 38 H 9.978283 8.251526 8.485347 8.259160 8.860082 39 H 8.524722 7.239028 6.883378 7.046536 7.167074 40 H 6.771598 5.112240 4.579753 4.582272 4.737704 41 H 3.838567 3.799111 2.721611 3.875427 3.839136 42 H 5.323756 6.092043 5.430716 6.189910 6.113294 43 H 4.887070 5.048847 4.694346 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816792 4.230336 45 H 3.311379 1.091217 2.181999 2.749840 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972012 4.410614 3.771937 2.451385 2.424002 23 C 6.314824 5.206279 4.264502 1.429308 2.797693 24 C 5.531578 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717796 10.209225 6.708564 27 C 4.869856 7.216865 6.520709 10.430580 7.315168 28 C 6.130312 8.517752 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647954 9.046595 31 C 4.512832 6.827459 6.574168 11.411022 7.713871 32 H 6.739373 7.894301 6.994665 8.745332 7.059643 33 H 5.679146 7.568704 7.151861 11.172784 7.997374 34 H 2.424750 4.144299 3.120726 7.025994 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747358 2.727750 4.584869 2.162749 38 H 6.863148 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834809 10.572074 43 H 6.508520 8.761320 8.637664 13.546555 9.826080 44 H 3.365428 5.085522 4.956765 9.801679 6.065374 45 H 2.553871 3.867060 3.481348 8.045466 4.411935 46 H 2.756371 4.800563 4.171948 8.521956 5.053758 47 H 2.703928 4.534198 4.422472 9.434048 5.598219 48 H 3.435145 5.727668 5.398548 10.192752 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970773 9.003454 8.954982 7.855411 6.654593 27 C 8.633052 9.528046 9.278422 8.067621 6.997957 28 C 10.019373 10.912645 10.638097 9.406815 8.363930 29 C 10.783225 11.777597 11.630051 10.452843 9.326689 30 C 10.267797 11.365236 11.381500 10.296985 9.078123 31 C 8.911551 10.035384 10.113935 9.080415 7.826876 32 H 7.814990 8.242659 7.965913 7.218437 6.735266 33 H 9.003805 9.957507 10.011640 9.117110 8.071562 34 H 5.037902 5.927018 5.773601 4.665951 3.477675 35 H 6.797524 8.063910 8.384375 7.524871 6.151458 36 H 2.939963 4.261266 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182373 8.961088 8.579661 7.317757 6.351722 42 H 11.861960 12.843971 12.667136 11.470248 10.367510 43 H 11.001595 12.151894 12.251215 11.212015 9.959662 44 H 7.011042 8.165871 8.486415 7.727040 6.498571 45 H 5.330994 6.429730 6.739300 6.040896 4.859002 46 H 6.418158 7.396989 7.259354 6.092504 4.865222 47 H 6.812563 7.961443 8.093352 7.110564 5.799019 48 H 7.820032 8.912544 8.891827 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434308 6.219948 7.009747 7.080829 33 H 3.016672 3.475640 3.844179 3.842944 3.421609 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018009 9.196483 37 H 8.273414 9.077514 10.450567 11.100058 10.459730 38 H 9.979002 10.546917 11.932361 12.768435 12.311770 39 H 8.082419 8.108524 9.392306 10.531097 10.517897 40 H 5.845053 6.076031 7.420165 8.429830 8.270190 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969320 4.898436 4.950037 4.022314 45 H 3.452969 4.466229 5.684613 6.107063 5.411054 46 H 3.330423 3.686641 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974853 4.161635 0.000000 34 H 4.429263 4.948036 4.905853 0.000000 35 H 2.820245 7.100361 4.729306 3.486572 0.000000 36 H 7.826254 8.696682 8.495365 5.183615 5.218130 37 H 9.080005 8.276597 9.182605 5.566841 6.814241 38 H 10.967342 8.990266 10.795819 6.949294 8.936971 39 H 9.379730 7.272094 9.393676 4.964593 8.061615 40 H 7.076919 6.391947 7.492125 2.708624 5.603836 41 H 3.371056 5.069975 4.050951 3.173845 4.530289 42 H 3.392062 7.770672 4.605271 6.933632 6.069757 43 H 2.137511 7.887328 3.957584 6.553600 4.570694 44 H 2.790849 5.162018 2.696429 3.638414 2.573029 45 H 4.093713 4.605179 3.798233 2.549041 3.051990 46 H 4.262059 7.297024 6.143967 2.625830 3.063587 47 H 4.436294 8.521725 6.748878 3.875792 2.519324 48 H 3.083328 7.767553 5.618463 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325227 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738255 10.000979 7.256717 5.387822 42 H 11.086178 12.184603 13.839211 11.506479 9.451135 43 H 9.709744 11.110084 13.067569 11.484919 9.192095 44 H 5.972014 7.013462 8.967366 8.253107 6.073597 45 H 4.766365 5.423519 7.242252 6.626376 4.570999 46 H 5.816784 6.864193 8.428460 6.312112 3.970613 47 H 5.434136 7.013634 8.902086 7.516020 5.117376 48 H 6.732834 8.113102 9.909845 8.021470 5.636977 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946326 4.501829 0.000000 45 H 4.540991 7.162561 6.063692 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759946 4.396382 47 H 4.917938 6.929754 6.018901 4.919118 4.841877 48 H 3.562177 5.192652 4.591948 4.423299 4.742900 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0758684171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0214800279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000038 0.000006 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000228 -0.000003272 -0.000002075 2 9 -0.000000542 -0.000001498 -0.000000889 3 9 0.000002341 0.000003120 0.000001538 4 8 0.000000761 0.000000887 0.000000362 5 7 -0.000002417 0.000000859 0.000001024 6 7 -0.000002130 0.000001257 0.000001882 7 7 -0.000003207 0.000002107 0.000002499 8 7 0.000000491 -0.000000995 -0.000000906 9 7 -0.000000047 0.000001660 0.000001151 10 6 -0.000002867 0.000002725 0.000002084 11 6 -0.000002113 0.000001524 0.000001177 12 6 -0.000001559 -0.000000317 0.000000143 13 6 0.000000059 -0.000000247 -0.000000017 14 6 0.000000904 -0.000001243 -0.000001099 15 6 0.000002444 -0.000001120 -0.000001408 16 6 0.000000330 -0.000001732 -0.000001237 17 6 -0.000000443 -0.000002858 -0.000001813 18 6 -0.000000155 -0.000001613 -0.000000969 19 6 -0.000000228 0.000001254 0.000000616 20 6 -0.000000080 -0.000000882 -0.000000741 21 6 -0.000000819 -0.000001479 -0.000000512 22 6 -0.000000809 -0.000000806 -0.000000302 23 6 0.000000046 0.000000368 0.000000313 24 6 0.000000742 0.000000947 0.000000635 25 6 0.000000870 0.000000237 -0.000000014 26 6 0.000000653 0.000000325 0.000000110 27 6 0.000001398 0.000001506 0.000000658 28 6 0.000001655 0.000002038 0.000000733 29 6 0.000001323 0.000001194 0.000000578 30 6 0.000000634 0.000000040 -0.000000126 31 6 0.000000243 -0.000000294 -0.000000518 32 1 -0.000003280 0.000003139 0.000002948 33 1 -0.000002354 0.000000869 0.000001242 34 1 0.000000555 0.000000499 0.000000169 35 1 0.000000454 -0.000002027 -0.000001453 36 1 -0.000000883 -0.000003548 -0.000002163 37 1 -0.000001570 -0.000002348 -0.000001159 38 1 -0.000001521 -0.000001160 -0.000000435 39 1 0.000001340 0.000001916 0.000000896 40 1 0.000001379 0.000000684 0.000000073 41 1 0.000001645 0.000002117 0.000001063 42 1 0.000001614 0.000001584 0.000000693 43 1 0.000000312 -0.000000578 -0.000000424 44 1 -0.000001920 -0.000001048 -0.000000147 45 1 -0.000001817 -0.000000736 0.000000033 46 1 0.000002969 -0.000000341 -0.000000938 47 1 0.000002979 -0.000001896 -0.000002008 48 1 0.000002848 -0.000000816 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000073 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= 3.37D-11 DEPred=-1.72D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.80213873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87282 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.548367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979339 6.700017 2 9 0 -2.025393 10.793247 2.825098 3 9 0 2.451656 9.492831 0.044055 4 8 0 1.048678 8.394977 4.494280 5 7 0 1.086032 11.149281 5.102090 6 7 0 2.097048 10.862117 5.947816 7 7 0 2.723943 12.460354 4.473051 8 7 0 -0.528070 7.361693 6.474261 9 7 0 3.815123 4.275753 11.919166 10 6 0 3.051936 11.675312 5.531682 11 6 0 1.478438 12.094208 4.228368 12 6 0 -0.145741 10.401610 5.140512 13 6 0 -0.086173 9.166729 4.198458 14 6 0 -1.387628 8.317749 4.367633 15 6 0 -1.372948 7.095186 3.442905 16 6 0 -1.517967 7.870668 5.795375 17 6 0 -2.201400 7.295546 8.057927 18 6 0 -0.887284 7.037200 7.762380 19 6 0 3.017749 4.747220 11.215796 20 6 0 0.113348 6.455741 8.663747 21 6 0 -0.088999 6.423647 10.051639 22 6 0 0.858266 5.861424 10.892575 23 6 0 2.036640 5.325514 10.352128 24 6 0 2.254679 5.360376 8.967741 25 6 0 1.298042 5.921833 8.135598 26 6 0 0.055862 9.646920 2.763071 27 6 0 1.196451 9.331169 2.025182 28 6 0 1.340226 9.811692 0.731399 29 6 0 0.380222 10.610009 0.125272 30 6 0 -0.763065 10.931690 0.851016 31 6 0 -0.904334 10.449557 2.143189 32 1 0 4.018668 11.706868 6.015539 33 1 0 0.832323 12.479268 3.452375 34 1 0 0.863561 7.954282 5.347330 35 1 0 -2.244385 8.950307 4.120636 36 1 0 -2.739356 7.102434 8.975452 37 1 0 -0.985563 6.858323 10.482486 38 1 0 0.698598 5.841756 11.965728 39 1 0 3.168243 4.945627 8.554085 40 1 0 1.458434 5.944633 7.063063 41 1 0 1.968567 8.716719 2.471408 42 1 0 0.527750 10.969046 -0.887545 43 1 0 -1.546209 11.552201 0.428218 44 1 0 -0.971795 11.058755 4.865910 45 1 0 -0.284869 10.075119 6.172404 46 1 0 -0.491646 6.482803 3.646403 47 1 0 -2.267376 6.486093 3.597070 48 1 0 -1.343700 7.408184 2.395969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409655 3.872005 5.494768 2.820819 0.000000 6 N 5.900398 5.172101 6.070839 3.049364 1.349025 7 N 7.599729 5.296338 5.338196 4.397073 2.190286 8 N 2.553981 5.228187 7.400545 2.733887 4.339816 9 N 9.345940 12.621071 13.042055 8.930294 10.058124 10 C 7.183452 5.820903 5.936128 3.981186 2.079912 11 C 6.562105 3.992305 5.022230 3.733593 1.345459 12 C 4.052538 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474092 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650528 2.942638 5.023461 16 C 1.736254 4.197796 7.174050 2.924964 4.243908 17 C 1.715453 6.296618 9.523714 4.946852 5.864764 18 C 2.542175 6.307134 8.760775 4.033855 5.280183 19 C 8.185552 11.506152 12.151094 7.896971 9.060647 20 C 3.980607 7.581424 9.433487 4.692540 5.971669 21 C 4.701471 8.664059 10.771562 6.005389 6.943367 22 C 6.076017 9.885472 11.550601 6.884282 7.844937 23 C 6.760734 10.151473 11.126326 6.686708 7.898280 24 C 6.290509 9.250253 9.836064 5.538511 7.058358 25 C 4.973174 7.935824 8.919412 4.408834 6.047589 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627371 2.350859 2.644756 3.575624 28 C 7.601593 4.083432 1.345136 4.031297 4.577849 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921915 2.347262 3.613300 4.794862 4.640920 31 C 5.589406 1.356428 4.072390 3.682822 3.634043 32 H 7.972933 6.895237 6.558667 4.701456 3.121802 33 H 6.741818 3.376787 4.812244 4.220640 2.134196 34 H 4.089757 4.771523 5.745772 0.977842 3.212111 35 H 2.856714 2.263361 6.242247 3.360396 4.109795 36 H 2.452020 7.208239 10.603323 6.008392 6.783325 37 H 4.427793 8.671821 11.301148 6.508307 7.186967 38 H 6.778388 10.746558 12.590863 7.903419 8.685013 39 H 7.116043 9.694834 9.675286 5.733462 7.398459 40 H 4.910524 7.321643 7.927337 3.573617 5.574268 41 H 6.562862 4.515395 2.593793 2.245379 3.690084 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379230 44 H 4.116297 2.312029 6.117387 3.363946 2.073313 45 H 3.467067 3.840520 6.736786 2.723477 2.044203 46 H 4.223227 4.648317 5.540776 2.597672 5.136546 47 H 3.519781 4.382473 6.628246 3.930017 5.937655 48 H 4.645528 3.479584 4.927674 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406966 6.369989 0.000000 9 N 9.054777 11.118587 7.617961 0.000000 10 C 1.321463 1.358149 5.684382 9.804890 0.000000 11 C 2.203912 1.321066 5.609528 11.213238 2.085665 12 C 2.427737 3.594303 3.341580 9.958148 3.464169 13 C 3.271245 4.338216 2.938147 9.937358 4.232990 14 C 4.594970 5.837577 2.467948 10.021577 5.686648 15 C 5.701334 6.828670 3.158159 10.330164 6.702249 16 C 4.694713 6.388079 1.303779 8.880658 5.952214 17 C 5.970733 7.986588 2.304866 7.760597 7.291214 18 C 5.179659 7.298715 1.376074 6.856901 6.481168 19 C 8.123501 10.249066 6.472283 1.163106 8.961516 20 C 5.543238 7.773835 2.454793 5.390106 6.759367 21 C 6.428077 8.687641 3.724291 4.831488 7.607593 22 C 7.140879 9.393451 4.867672 3.508739 8.206867 23 C 7.074997 9.270483 5.075590 2.592414 8.036632 24 C 6.278053 8.416183 4.238679 3.510313 7.233294 25 C 5.461794 7.628872 2.857957 4.833288 6.554314 26 C 3.973128 4.237700 4.397291 11.261241 4.555880 27 C 4.306034 4.256417 5.162084 11.415147 4.607968 28 C 5.374679 4.788532 6.517169 12.725481 5.426394 29 C 6.075613 5.274466 7.189313 13.820900 6.123904 30 C 5.844866 5.255015 6.664907 13.702746 6.084064 31 C 4.863505 4.757726 5.332416 12.488348 5.351302 32 H 2.100195 2.150191 6.305854 9.492929 1.081520 33 H 3.231397 2.149503 6.096887 12.160645 3.145877 34 H 3.215210 4.952783 1.886206 8.089025 4.320768 35 H 5.083467 6.093349 3.317979 10.926397 6.121087 36 H 6.833198 8.878432 3.348576 7.721190 8.143085 37 H 6.789410 9.014238 4.065531 5.637402 8.000953 38 H 7.960838 10.200395 5.828475 3.488160 8.998084 39 H 6.553239 8.562905 4.881164 3.491555 7.378150 40 H 5.082642 7.124906 2.510168 5.649856 6.142073 41 H 4.087132 4.311840 4.908373 10.601513 4.392293 42 H 7.014006 5.981911 8.265830 14.819542 6.933744 43 H 6.649473 5.951438 7.426412 14.619591 6.870476 44 H 3.259905 3.972065 4.056101 10.893674 4.124779 45 H 2.518597 4.198820 2.740975 9.136074 3.755716 46 H 5.583567 6.837724 2.961513 9.584255 6.563032 47 H 6.612396 7.834053 3.474203 10.542280 7.678918 48 H 6.031915 6.810609 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742929 2.545998 1.563065 0.000000 15 C 5.808405 3.914121 2.553026 1.532970 0.000000 16 C 5.410383 2.952544 2.505983 1.501771 2.481234 17 C 7.157786 4.731245 4.782365 3.914766 4.693070 18 C 6.607512 4.329357 4.228263 3.662575 4.347079 19 C 10.255334 8.881940 8.854909 8.891196 9.230872 20 C 7.302627 5.296243 5.227625 4.916970 5.465817 21 C 8.277839 6.320330 6.464072 6.130415 6.765712 22 C 9.145703 7.396455 7.525172 7.324783 7.873886 23 C 9.144794 7.595425 7.558367 7.516200 7.905339 24 C 8.270956 6.769324 6.535592 6.570651 6.833232 25 C 7.307339 5.578839 5.286441 5.210642 5.525605 26 C 3.187482 2.502485 1.520228 2.534754 3.002501 27 C 3.545127 3.557050 2.528891 3.632019 3.689358 28 C 4.178250 4.690030 3.804088 4.784898 4.700317 29 C 4.499369 5.047049 4.346427 5.135891 5.141427 30 C 4.216905 4.365988 3.844300 4.425987 4.669969 31 C 3.567976 3.092201 2.557179 3.118706 3.627762 32 H 3.129982 4.451031 5.157888 6.590126 7.546892 33 H 1.080694 2.850101 3.517555 4.804594 5.818217 34 H 4.332336 2.655349 1.921438 2.481888 3.060531 35 H 4.873923 2.747860 2.170432 1.093238 2.158749 36 H 8.077277 5.684907 5.841264 4.953399 5.698790 37 H 8.520551 6.465050 6.754750 6.299445 7.054210 38 H 9.978379 8.251590 8.485386 8.259172 8.860073 39 H 8.524639 7.238972 6.883342 7.046527 7.167089 40 H 6.771497 5.112164 4.579702 4.582259 4.737725 41 H 3.838563 3.799115 2.721611 3.875422 3.839127 42 H 5.323754 6.092048 5.430716 6.189907 6.113284 43 H 4.887064 5.048850 4.694347 5.099590 5.383617 44 H 2.735373 1.090693 2.193076 2.816791 4.230337 45 H 3.311382 1.091217 2.181998 2.749842 4.184983 46 H 5.975598 4.208213 2.769951 2.165637 1.092299 47 H 6.773522 4.713260 3.507865 2.173174 1.093052 48 H 5.768965 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717160 3.032710 2.500882 3.717197 1.402933 22 C 5.972017 4.410611 3.771938 2.451385 2.424003 23 C 6.314827 5.206282 4.264504 1.429308 2.797695 24 C 5.531576 4.942599 3.759862 2.451935 2.424363 25 C 4.147831 3.760214 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717801 10.209231 6.708569 27 C 4.869854 7.216867 6.520712 10.430585 7.315172 28 C 6.130309 8.517753 7.879994 11.763739 8.699987 29 C 6.577019 8.976495 8.526251 12.819071 9.499196 30 C 5.863994 8.199385 7.934068 12.647960 9.046601 31 C 4.512834 6.827466 6.574175 11.411028 7.713878 32 H 6.739379 7.894325 6.994685 8.745354 7.059664 33 H 5.679146 7.568722 7.151873 11.172795 7.997386 34 H 2.424750 4.144304 3.120731 7.026000 3.715786 35 H 2.120861 4.271105 4.331743 9.782499 5.693998 36 H 3.492115 1.080991 2.214943 6.611386 2.941648 37 H 4.824656 2.747346 2.727752 4.584866 2.162751 38 H 6.863155 5.078819 4.648896 2.671866 3.409190 39 H 6.174698 5.882291 4.631281 2.673335 3.409523 40 H 3.765051 4.026053 2.680511 4.594611 2.152365 41 H 4.890857 7.114602 6.242680 9.660333 6.848279 42 H 7.645020 10.048101 9.606401 13.834814 10.572078 43 H 6.508522 8.761327 8.637670 13.546561 9.826086 44 H 3.365428 5.085533 4.956772 9.801683 6.065380 45 H 2.553877 3.867081 3.481362 8.045470 4.411945 46 H 2.756372 4.800558 4.171948 8.521961 5.053760 47 H 2.703924 4.534182 4.422463 9.434045 5.598212 48 H 3.435145 5.727661 5.398547 10.192758 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970803 9.003481 8.954988 7.855392 6.654571 27 C 8.633080 9.528072 9.278427 8.067600 6.997933 28 C 10.019402 10.912672 10.638102 9.406794 8.363907 29 C 10.783254 11.777624 11.630056 10.452823 9.326667 30 C 10.267828 11.365264 11.381506 10.296968 9.078103 31 C 8.911582 10.035411 10.113942 9.080398 7.826857 32 H 7.815079 8.242745 7.965935 7.218388 6.735212 33 H 9.003869 9.957565 10.011651 9.117071 8.071518 34 H 5.037930 5.927042 5.773607 4.665934 3.477651 35 H 6.797536 8.063919 8.384377 7.524866 6.151451 36 H 2.939952 4.261261 5.278524 5.289160 4.289493 37 H 1.085540 2.135810 3.391195 3.877816 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182400 8.961113 8.579665 7.317735 6.351696 42 H 11.861989 12.843998 12.667141 11.470228 10.367488 43 H 11.001625 12.151922 12.251221 11.211998 9.959643 44 H 7.011087 8.165909 8.486420 7.727010 6.498537 45 H 5.331048 6.429774 6.739306 6.040862 4.858962 46 H 6.418152 7.396985 7.259359 6.092519 4.865237 47 H 6.812539 7.961422 8.093349 7.110578 5.799036 48 H 7.820030 8.912543 8.891832 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434317 6.219958 7.009753 7.080831 33 H 3.016659 3.475628 3.844169 3.842934 3.421598 34 H 3.193085 3.611550 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007828 5.060248 4.100074 36 H 7.271955 8.292412 9.588925 10.018011 9.196488 37 H 8.273464 9.077562 10.450616 11.100109 10.459782 38 H 9.979042 10.546957 11.932402 12.768477 12.311812 39 H 8.082382 8.108483 9.392265 10.531057 10.517861 40 H 5.845004 6.075978 7.420114 8.429782 8.270147 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733366 3.969329 4.898447 4.950048 4.022323 45 H 3.452971 4.466231 5.684616 6.107067 5.411059 46 H 3.330416 3.686627 4.788998 5.494756 5.261222 47 H 4.010463 4.750093 5.682118 6.005817 5.437564 48 H 2.665609 3.207447 3.968765 4.287150 3.890901 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974840 4.161635 0.000000 34 H 4.429262 4.948040 4.905846 0.000000 35 H 2.820245 7.100360 4.729299 3.486570 0.000000 36 H 7.826261 8.696712 8.495388 5.183621 5.218129 37 H 9.080057 8.276735 9.182712 5.566886 6.814262 38 H 10.967383 8.990392 10.795907 6.949329 8.936985 39 H 9.379696 7.271988 9.393598 4.964558 8.061604 40 H 7.076876 6.391828 7.492031 2.708562 5.603822 41 H 3.371056 5.069987 4.050941 3.173843 4.530285 42 H 3.392062 7.770679 4.605263 6.933631 6.069755 43 H 2.137511 7.887328 3.957575 6.553600 4.570695 44 H 2.790857 5.162017 2.696438 3.638413 2.573027 45 H 4.093717 4.605176 3.798237 2.549037 3.051992 46 H 4.262053 7.297026 6.143950 2.625831 3.063587 47 H 4.436293 8.521727 6.748867 3.875790 2.519325 48 H 3.083324 7.767558 5.618448 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325195 0.000000 38 H 4.727640 2.463699 0.000000 39 H 6.303101 4.962986 4.305984 0.000000 40 H 4.755962 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738301 10.001017 7.256673 5.387764 42 H 11.086180 12.184653 13.839253 11.506439 9.451088 43 H 9.709749 11.110136 13.067611 11.484884 9.192054 44 H 5.972026 7.013541 8.967425 8.253053 6.073528 45 H 4.766387 5.423611 7.242318 6.626316 4.570918 46 H 5.816778 6.864182 8.428451 6.312134 3.970643 47 H 5.434117 7.013597 8.902056 7.516048 5.117416 48 H 6.732825 8.113098 9.909841 8.021483 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456961 5.946337 4.501838 0.000000 45 H 4.540991 7.162565 6.063697 1.773791 0.000000 46 H 3.524719 6.459275 6.096524 4.759945 4.396382 47 H 4.917929 6.929745 6.018899 4.919118 4.841878 48 H 3.562172 5.192642 4.591941 4.423300 4.742903 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0751585198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0207701528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000052 -0.000010 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3270 2987. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000249 -0.000003297 -0.000002189 2 9 -0.000000336 -0.000001584 -0.000000932 3 9 0.000002420 0.000003125 0.000001437 4 8 0.000000650 0.000000838 0.000000395 5 7 -0.000001930 0.000000644 0.000000988 6 7 -0.000002620 0.000001701 0.000001348 7 7 -0.000002687 0.000002572 0.000002201 8 7 0.000000405 -0.000001009 -0.000000643 9 7 -0.000000060 0.000001713 0.000001128 10 6 -0.000002878 0.000002190 0.000002522 11 6 -0.000002796 0.000001159 0.000001830 12 6 -0.000001481 -0.000000496 0.000000089 13 6 0.000000347 0.000000120 -0.000000203 14 6 0.000000752 -0.000001423 -0.000001028 15 6 0.000002574 -0.000001036 -0.000001263 16 6 0.000000398 -0.000001729 -0.000001284 17 6 -0.000000482 -0.000002856 -0.000001818 18 6 0.000000043 -0.000001622 -0.000001171 19 6 0.000000022 0.000001035 0.000000833 20 6 -0.000000036 -0.000000958 -0.000000442 21 6 -0.000000901 -0.000001347 -0.000000915 22 6 -0.000000807 -0.000000743 -0.000000302 23 6 -0.000000183 0.000000511 0.000000324 24 6 0.000000728 0.000000932 0.000000332 25 6 0.000000650 0.000000256 0.000000027 26 6 0.000000537 0.000000401 0.000000071 27 6 0.000001313 0.000001593 0.000000707 28 6 0.000001704 0.000001883 0.000001090 29 6 0.000001332 0.000001290 0.000000403 30 6 0.000000593 0.000000049 -0.000000139 31 6 0.000000211 -0.000000433 -0.000000046 32 1 -0.000003132 0.000003243 0.000002907 33 1 -0.000002379 0.000000920 0.000001123 34 1 0.000000594 0.000000480 0.000000274 35 1 0.000000376 -0.000002004 -0.000001461 36 1 -0.000000769 -0.000003576 -0.000002158 37 1 -0.000001491 -0.000002278 -0.000001179 38 1 -0.000001482 -0.000001109 -0.000000358 39 1 0.000001366 0.000001819 0.000000905 40 1 0.000001335 0.000000638 0.000000099 41 1 0.000001592 0.000002171 0.000000984 42 1 0.000001605 0.000001614 0.000000639 43 1 0.000000280 -0.000000550 -0.000000478 44 1 -0.000001935 -0.000001025 -0.000000319 45 1 -0.000001831 -0.000000697 -0.000000061 46 1 0.000002875 -0.000000333 -0.000000976 47 1 0.000002920 -0.000001962 -0.000002037 48 1 0.000002843 -0.000000829 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000069 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= -3.09D-11 DEPred=-3.55D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-8.29179323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429961D-03 Quartic linear search produced a step of -0.24638. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 -0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 0.00000 3.24174 R3 2.56328 -0.00000 -0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 -0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 -0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 -0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 -0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 -0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 -0.00000 0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 -0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 -0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87282 -0.00000 -0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 -0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 -0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.59175 -0.00000 -0.00000 0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 -0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 -0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 -0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 -0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 0.00000 2.05137 R37 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R40 2.62043 -0.00000 -0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 -0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 -0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 -0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 -0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 -0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 -0.00000 0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 -0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 -0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 -0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 -0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 -0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 -0.00000 0.00000 1.86435 A18 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 -0.00000 0.00000 1.91805 A20 1.89841 0.00000 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2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 0.00000 -0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 0.00000 2.08209 A79 2.11987 -0.00000 -0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 -0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 -0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 -0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 -0.00000 0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 -0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 -0.00000 -0.00000 0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 -0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 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1.03612 D46 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12763 D47 -1.06176 0.00000 0.00000 0.00000 0.00000 -1.06176 D48 -0.03704 -0.00000 -0.00000 -0.00000 -0.00000 -0.03704 D49 -3.13820 0.00000 -0.00000 0.00000 -0.00000 -3.13820 D50 2.03826 0.00000 -0.00000 0.00000 -0.00000 2.03826 D51 -1.06289 0.00000 -0.00000 0.00000 0.00000 -1.06289 D52 -2.14329 -0.00000 -0.00000 -0.00000 -0.00000 -2.14329 D53 1.03874 -0.00000 -0.00000 -0.00000 -0.00000 1.03874 D54 1.00439 -0.00000 0.00000 -0.00000 -0.00000 1.00439 D55 3.10156 -0.00000 0.00000 -0.00000 -0.00000 3.10156 D56 -1.08607 -0.00000 0.00000 -0.00000 -0.00000 -1.08607 D57 -1.11502 0.00000 0.00000 -0.00000 0.00000 -1.11502 D58 0.98215 0.00000 0.00000 -0.00000 0.00000 0.98215 D59 3.07771 0.00000 0.00000 -0.00000 -0.00000 3.07771 D60 3.09041 0.00000 0.00000 -0.00000 -0.00000 3.09041 D61 -1.09561 0.00000 0.00000 -0.00000 -0.00000 -1.09561 D62 0.99995 -0.00000 0.00000 -0.00000 -0.00000 0.99995 D63 2.33821 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 -3.13528 D82 -0.00176 -0.00000 0.00000 -0.00000 -0.00000 -0.00176 D83 0.00806 0.00000 0.00000 -0.00000 0.00000 0.00806 D84 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D85 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D86 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 -0.00000 0.00000 -3.11443 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 -0.00000 0.00000 0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 -0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 -0.00000 0.00000 -3.13020 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 -0.00000 -0.00000 0.00000 -0.00000 -3.13357 D99 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 -0.00000 0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 -0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 -0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 -0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 -0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 -0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 -0.00000 -0.00000 -0.00000 -0.00966 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 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.267756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979344 6.700017 2 9 0 -2.025395 10.793241 2.825098 3 9 0 2.451661 9.492841 0.044058 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086028 11.149278 5.102093 6 7 0 2.097043 10.862112 5.947819 7 7 0 2.723938 12.460356 4.473061 8 7 0 -0.528070 7.361687 6.474258 9 7 0 3.815125 4.275755 11.919164 10 6 0 3.051930 11.675310 5.531689 11 6 0 1.478433 12.094210 4.228375 12 6 0 -0.145744 10.401605 5.140511 13 6 0 -0.086173 9.166725 4.198456 14 6 0 -1.387628 8.317744 4.367629 15 6 0 -1.372946 7.095181 3.442901 16 6 0 -1.517967 7.870664 5.795372 17 6 0 -2.201397 7.295554 8.057928 18 6 0 -0.887283 7.037201 7.762378 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088991 6.423665 10.051639 22 6 0 0.858275 5.861441 10.892575 23 6 0 2.036641 5.325515 10.352126 24 6 0 2.254671 5.360360 8.967738 25 6 0 1.298034 5.921819 8.135594 26 6 0 0.055862 9.646918 2.763070 27 6 0 1.196453 9.331172 2.025183 28 6 0 1.340229 9.811699 0.731401 29 6 0 0.380224 10.610015 0.125274 30 6 0 -0.763064 10.931692 0.851018 31 6 0 -0.904334 10.449555 2.143189 32 1 0 4.018663 11.706866 6.015547 33 1 0 0.832319 12.479271 3.452384 34 1 0 0.863561 7.954278 5.347328 35 1 0 -2.244385 8.950301 4.120632 36 1 0 -2.739351 7.102447 8.975455 37 1 0 -0.985547 6.858353 10.482486 38 1 0 0.698613 5.841787 11.965728 39 1 0 3.168229 4.945599 8.554080 40 1 0 1.458420 5.944606 7.063058 41 1 0 1.968571 8.716723 2.471408 42 1 0 0.527754 10.969054 -0.887542 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971798 11.058750 4.865907 45 1 0 -0.284874 10.075114 6.172403 46 1 0 -0.491644 6.482799 3.646400 47 1 0 -2.267374 6.486087 3.597066 48 1 0 -1.343698 7.408180 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625680 4.241200 4.793552 0.000000 5 N 5.409645 3.872005 5.494766 2.820819 0.000000 6 N 5.900387 5.172100 6.070836 3.049364 1.349025 7 N 7.599719 5.296340 5.338197 4.397076 2.190286 8 N 2.553981 5.228184 7.400546 2.733886 4.339815 9 N 9.345939 12.621067 13.042053 8.930292 10.058118 10 C 7.183441 5.820903 5.936126 3.981187 2.079912 11 C 6.562095 3.992307 5.022231 3.733596 1.345459 12 C 4.052529 3.007924 5.791908 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853277 2.985672 5.900362 2.440818 3.830927 15 C 3.744948 3.805657 5.650533 2.942638 5.023462 16 C 1.736254 4.197793 7.174052 2.924963 4.243906 17 C 1.715453 6.296611 9.523714 4.946848 5.864752 18 C 2.542175 6.307129 8.760775 4.033852 5.280175 19 C 8.185551 11.506148 12.151092 7.896968 9.060641 20 C 3.980607 7.581420 9.433487 4.692537 5.971662 21 C 4.701471 8.664050 10.771556 6.005381 6.943349 22 C 6.076017 9.885464 11.550596 6.884274 7.844920 23 C 6.760733 10.151469 11.126325 6.686705 7.898274 24 C 6.290508 9.250253 9.836069 5.538514 7.058364 25 C 4.973174 7.935825 8.919417 4.408838 6.047595 26 C 5.252981 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644757 3.575622 28 C 7.601592 4.083432 1.345136 4.031297 4.577847 29 C 7.845133 3.620721 2.354894 4.943828 5.055461 30 C 6.921911 2.347262 3.613300 4.794862 4.640919 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972922 6.895238 6.558664 4.701456 3.121802 33 H 6.741809 3.376790 4.812247 4.220644 2.134195 34 H 4.089755 4.771522 5.745774 0.977842 3.212111 35 H 2.856713 2.263359 6.242248 3.360397 4.109795 36 H 2.452020 7.208231 10.603322 6.008388 6.783310 37 H 4.427793 8.671806 11.301137 6.508295 7.186939 38 H 6.778389 10.746546 12.590854 7.903409 8.684990 39 H 7.116042 9.694838 9.675296 5.733469 7.398473 40 H 4.910522 7.321649 7.927349 3.573629 5.574287 41 H 6.562863 4.515394 2.593793 2.245380 3.690082 42 H 8.884019 4.509231 2.597788 5.988426 6.018295 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116288 2.312026 6.117382 3.363946 2.073313 45 H 3.467055 3.840517 6.736785 2.723478 2.044203 46 H 4.223232 4.648316 5.540782 2.597673 5.136547 47 H 3.519789 4.382473 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927680 3.331687 5.217519 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406964 6.369989 0.000000 9 N 9.054770 11.118580 7.617961 0.000000 10 C 1.321463 1.358149 5.684381 9.804882 0.000000 11 C 2.203912 1.321067 5.609529 11.213233 2.085665 12 C 2.427737 3.594304 3.341580 9.958145 3.464169 13 C 3.271244 4.338218 2.938146 9.937355 4.232990 14 C 4.594969 5.837579 2.467948 10.021576 5.686649 15 C 5.701334 6.828674 3.158158 10.330163 6.702250 16 C 4.694710 6.388077 1.303779 8.880657 5.952212 17 C 5.970719 7.986575 2.304866 7.760597 7.291200 18 C 5.179650 7.298707 1.376074 6.856900 6.481160 19 C 8.123494 10.249059 6.472282 1.163106 8.961508 20 C 5.543229 7.773827 2.454793 5.390106 6.759358 21 C 6.428056 8.687620 3.724290 4.831489 7.607569 22 C 7.140859 9.393430 4.867671 3.508739 8.206844 23 C 7.074990 9.270476 5.075589 2.592414 8.036624 24 C 6.278060 8.416190 4.238679 3.510313 7.233301 25 C 5.461802 7.628880 2.857957 4.833288 6.554322 26 C 3.973127 4.237703 4.397291 11.261238 4.555881 27 C 4.306032 4.256419 5.162085 11.415145 4.607967 28 C 5.374677 4.788534 6.517170 12.725479 5.426393 29 C 6.075611 5.274467 7.189313 13.820898 6.123903 30 C 5.844864 5.255016 6.664907 13.702743 6.084064 31 C 4.863504 4.757728 5.332415 12.488345 5.351302 32 H 2.100195 2.150191 6.305852 9.492920 1.081520 33 H 3.231397 2.149503 6.096888 12.160640 3.145877 34 H 3.215209 4.952785 1.886205 8.089022 4.320767 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833181 8.878415 3.348575 7.721189 8.143067 37 H 6.789378 9.014206 4.065529 5.637402 8.000918 38 H 7.960811 10.200366 5.828474 3.488161 8.998053 39 H 6.553256 8.562925 4.881165 3.491555 7.378170 40 H 5.082663 7.124929 2.510169 5.649857 6.142096 41 H 4.087130 4.311842 4.908375 10.601511 4.392292 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649472 5.951440 7.426411 14.619588 6.870476 44 H 3.259906 3.972064 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136072 3.755717 46 H 5.583566 6.837728 2.961512 9.584254 6.563033 47 H 6.612395 7.834056 3.474202 10.542279 7.678919 48 H 6.031915 6.810614 4.159311 11.274610 6.882057 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952541 2.505982 1.501771 2.481234 17 C 7.157773 4.731235 4.782361 3.914766 4.693075 18 C 6.607505 4.329351 4.228260 3.662575 4.347081 19 C 10.255328 8.881937 8.854907 8.891195 9.230871 20 C 7.302621 5.296238 5.227622 4.916970 5.465818 21 C 8.277819 6.320317 6.464064 6.130412 6.765714 22 C 9.145685 7.396444 7.525164 7.324781 7.873887 23 C 9.144788 7.595421 7.558365 7.516199 7.905339 24 C 8.270963 6.769328 6.535595 6.570651 6.833229 25 C 7.307347 5.578845 5.286445 5.210643 5.525602 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499370 5.047047 4.346427 5.135892 5.141431 30 C 4.216907 4.365986 3.844299 4.425987 4.669971 31 C 3.567978 3.092199 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590126 7.546892 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332338 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747859 2.170432 1.093238 2.158749 36 H 8.077262 5.684895 5.841260 4.953399 5.698795 37 H 8.520522 6.465029 6.754738 6.299441 7.054213 38 H 9.978354 8.251574 8.485377 8.259169 8.860076 39 H 8.524656 7.238983 6.883348 7.046528 7.167085 40 H 6.771518 5.112179 4.579712 4.582260 4.737720 41 H 3.838566 3.799114 2.721611 3.875424 3.839131 42 H 5.323755 6.092046 5.430716 6.189908 6.113288 43 H 4.887066 5.048848 4.694346 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816791 4.230336 45 H 3.311381 1.091217 2.181998 2.749841 4.184982 46 H 5.975603 4.208213 2.769951 2.165637 1.092299 47 H 6.773526 4.713259 3.507866 2.173174 1.093052 48 H 5.768970 4.234173 2.814751 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402932 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520711 10.430583 7.315170 28 C 6.130310 8.517752 7.879993 11.763737 8.699986 29 C 6.577019 8.976493 8.526250 12.819069 9.499194 30 C 5.863993 8.199381 7.934065 12.647957 9.046598 31 C 4.512833 6.827461 6.574171 11.411025 7.713874 32 H 6.739376 7.894311 6.994676 8.745344 7.059655 33 H 5.679145 7.568711 7.151867 11.172790 7.997381 34 H 2.424749 4.144301 3.120729 7.025997 3.715783 35 H 2.120861 4.271104 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174699 5.882290 4.631281 2.673335 3.409523 40 H 3.765051 4.026051 2.680510 4.594611 2.152365 41 H 4.890859 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048099 9.606399 13.834812 10.572076 43 H 6.508520 8.761322 8.637667 13.546558 9.826083 44 H 3.365427 5.085524 4.956768 9.801681 6.065377 45 H 2.553873 3.867069 3.481355 8.045468 4.411940 46 H 2.756373 4.800563 4.171950 8.521960 5.053761 47 H 2.703925 4.534189 4.422465 9.434044 5.598213 48 H 3.435145 5.727665 5.398548 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954986 7.855395 6.654575 27 C 8.633073 9.528066 9.278425 8.067604 6.997938 28 C 10.019395 10.912665 10.638100 9.406798 8.363912 29 C 10.783247 11.777616 11.630054 10.452827 9.326671 30 C 10.267819 11.365256 11.381504 10.296971 9.078106 31 C 8.911574 10.035403 10.113938 9.080400 7.826860 32 H 7.815054 8.242721 7.965926 7.218395 6.735220 33 H 9.003852 9.957549 10.011646 9.117078 8.071526 34 H 5.037923 5.927036 5.773605 4.665936 3.477655 35 H 6.797533 8.063917 8.384376 7.524866 6.151452 36 H 2.939953 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317740 6.351701 42 H 11.861982 12.843991 12.667139 11.470232 10.367492 43 H 11.001616 12.151914 12.251218 11.212000 9.959646 44 H 7.011076 8.165899 8.486418 7.727015 6.498543 45 H 5.331034 6.429763 6.739303 6.040868 4.858969 46 H 6.418155 7.396987 7.259359 6.092516 4.865235 47 H 6.812544 7.961426 8.093349 7.110574 5.799031 48 H 7.820031 8.912544 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434316 6.219957 7.009752 7.080831 33 H 3.016664 3.475632 3.844172 3.842937 3.421601 34 H 3.193086 3.611552 4.998401 5.878469 5.632736 35 H 2.760324 4.046646 5.007829 5.060248 4.100073 36 H 7.271951 8.292409 9.588923 10.018008 9.196484 37 H 8.273452 9.077551 10.450605 11.100096 10.459769 38 H 9.979032 10.546947 11.932392 12.768466 12.311801 39 H 8.082389 8.108492 9.392274 10.531065 10.517868 40 H 5.845013 6.075989 7.420125 8.429792 8.270155 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411056 46 H 3.330418 3.686631 4.789003 5.494760 5.261224 47 H 4.010465 4.750097 5.682123 6.005822 5.437567 48 H 2.665611 3.207452 3.968771 4.287155 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948040 4.905849 0.000000 35 H 2.820244 7.100360 4.729301 3.486570 0.000000 36 H 7.826255 8.696693 8.495374 5.183618 5.218128 37 H 9.080044 8.276699 9.182684 5.566875 6.814257 38 H 10.967372 8.990358 10.795884 6.949320 8.936982 39 H 9.379702 7.272009 9.393614 4.964564 8.061606 40 H 7.076883 6.391851 7.492051 2.708573 5.603824 41 H 3.371056 5.069985 4.050944 3.173844 4.530287 42 H 3.392062 7.770678 4.605265 6.933632 6.069755 43 H 2.137511 7.887328 3.957577 6.553600 4.570694 44 H 2.790853 5.162018 2.696435 3.638414 2.573027 45 H 4.093714 4.605176 3.798236 2.549038 3.051991 46 H 4.262054 7.297027 6.143956 2.625831 3.063587 47 H 4.436295 8.521727 6.748872 3.875790 2.519325 48 H 3.083326 7.767559 5.618455 3.725688 2.482710 36 37 38 39 40 36 H 0.000000 37 H 2.325199 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189813 8.738291 10.001008 7.256683 5.387777 42 H 11.086178 12.184641 13.839242 11.506448 9.451099 43 H 9.709744 11.110123 13.067600 11.484891 9.192062 44 H 5.972015 7.013522 8.967411 8.253064 6.073541 45 H 4.766372 5.423588 7.242302 6.626329 4.570934 46 H 5.816785 6.864186 8.428454 6.312129 3.970637 47 H 5.434126 7.013606 8.902062 7.516040 5.117405 48 H 6.732830 8.113100 9.909842 8.021480 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946332 4.501834 0.000000 45 H 4.540991 7.162563 6.063694 1.773791 0.000000 46 H 3.524724 6.459279 6.096526 4.759945 4.396381 47 H 4.917933 6.929750 6.018902 4.919117 4.841877 48 H 3.562176 5.192647 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755977720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212093955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2254 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000241 -0.000003256 -0.000002092 2 9 -0.000000478 -0.000001516 -0.000000933 3 9 0.000002392 0.000003120 0.000001479 4 8 0.000000680 0.000000857 0.000000347 5 7 -0.000002090 0.000000785 0.000001012 6 7 -0.000002352 0.000001393 0.000001578 7 7 -0.000002973 0.000002358 0.000002311 8 7 0.000000436 -0.000000925 -0.000000785 9 7 -0.000000123 0.000001725 0.000001079 10 6 -0.000002923 0.000002453 0.000002370 11 6 -0.000002494 0.000001335 0.000001485 12 6 -0.000001550 -0.000000381 0.000000193 13 6 0.000000219 -0.000000079 -0.000000092 14 6 0.000000827 -0.000001340 -0.000001065 15 6 0.000002520 -0.000001025 -0.000001327 16 6 0.000000459 -0.000001779 -0.000001240 17 6 -0.000000597 -0.000002923 -0.000001797 18 6 -0.000000023 -0.000001555 -0.000001155 19 6 0.000000081 0.000001041 0.000000880 20 6 -0.000000059 -0.000000959 -0.000000553 21 6 -0.000000868 -0.000001325 -0.000000682 22 6 -0.000000879 -0.000000763 -0.000000280 23 6 -0.000000110 0.000000464 0.000000285 24 6 0.000000757 0.000000960 0.000000413 25 6 0.000000735 0.000000176 -0.000000065 26 6 0.000000572 0.000000330 0.000000105 27 6 0.000001370 0.000001553 0.000000691 28 6 0.000001649 0.000001984 0.000000894 29 6 0.000001316 0.000001246 0.000000504 30 6 0.000000627 0.000000037 -0.000000112 31 6 0.000000265 -0.000000361 -0.000000360 32 1 -0.000003203 0.000003193 0.000002923 33 1 -0.000002345 0.000000889 0.000001177 34 1 0.000000567 0.000000509 0.000000193 35 1 0.000000409 -0.000002041 -0.000001455 36 1 -0.000000826 -0.000003585 -0.000002161 37 1 -0.000001511 -0.000002311 -0.000001166 38 1 -0.000001495 -0.000001133 -0.000000365 39 1 0.000001374 0.000001847 0.000000899 40 1 0.000001359 0.000000665 0.000000100 41 1 0.000001628 0.000002133 0.000001032 42 1 0.000001608 0.000001593 0.000000677 43 1 0.000000300 -0.000000570 -0.000000450 44 1 -0.000001913 -0.000001032 -0.000000233 45 1 -0.000001833 -0.000000691 -0.000000009 46 1 0.000002928 -0.000000344 -0.000000943 47 1 0.000002953 -0.000001923 -0.000002034 48 1 0.000002855 -0.000000831 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.73D-11 DEPred=-1.27D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-9.32106469D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 -0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 -0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 -0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00769 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000011 0.000004 NO Predicted change in Energy=-4.049052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979334 6.700013 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451665 9.492848 0.044062 4 8 0 1.048677 8.394974 4.494278 5 7 0 1.086026 11.149277 5.102095 6 7 0 2.097041 10.862110 5.947820 7 7 0 2.723935 12.460356 4.473066 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815126 4.275760 11.919164 10 6 0 3.051928 11.675309 5.531692 11 6 0 1.478431 12.094211 4.228379 12 6 0 -0.145747 10.401605 5.140512 13 6 0 -0.086174 9.166725 4.198456 14 6 0 -1.387629 8.317742 4.367629 15 6 0 -1.372944 7.095181 3.442899 16 6 0 -1.517968 7.870661 5.795371 17 6 0 -2.201399 7.295544 8.057924 18 6 0 -0.887283 7.037198 7.762376 19 6 0 3.017751 4.747225 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088981 6.423685 10.051639 22 6 0 0.858285 5.861462 10.892576 23 6 0 2.036641 5.325517 10.352125 24 6 0 2.254663 5.360342 8.967735 25 6 0 1.298025 5.921799 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196455 9.331176 2.025185 28 6 0 1.340232 9.811704 0.731404 29 6 0 0.380227 10.610019 0.125276 30 6 0 -0.763064 10.931693 0.851018 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706864 6.015550 33 1 0 0.832316 12.479273 3.452388 34 1 0 0.863560 7.954279 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739353 7.102432 8.975451 37 1 0 -0.985530 6.858389 10.482487 38 1 0 0.698632 5.841824 11.965731 39 1 0 3.168213 4.945566 8.554076 40 1 0 1.458403 5.944572 7.063054 41 1 0 1.968572 8.716727 2.471411 42 1 0 0.527757 10.969060 -0.887540 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971800 11.058750 4.865906 45 1 0 -0.284878 10.075113 6.172403 46 1 0 -0.491643 6.482798 3.646400 47 1 0 -2.267372 6.486087 3.597062 48 1 0 -1.343693 7.408180 2.395964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409649 3.872007 5.494763 2.820819 0.000000 6 N 5.900391 5.172103 6.070831 3.049362 1.349025 7 N 7.599723 5.296343 5.338194 4.397075 2.190286 8 N 2.553981 5.228185 7.400546 2.733885 4.339812 9 N 9.345939 12.621067 13.042051 8.930291 10.058115 10 C 7.183444 5.820906 5.936121 3.981185 2.079912 11 C 6.562099 3.992310 5.022229 3.733596 1.345459 12 C 4.052533 3.007926 5.791907 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900363 2.440818 3.830926 15 C 3.744946 3.805656 5.650535 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243906 17 C 1.715453 6.296614 9.523715 4.946849 5.864755 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506149 12.151090 7.896968 9.060638 20 C 3.980607 7.581421 9.433486 4.692537 5.971660 21 C 4.701471 8.664044 10.771548 6.005373 6.943332 22 C 6.076017 9.885459 11.550588 6.884268 7.844904 23 C 6.760733 10.151469 11.126323 6.686704 7.898270 24 C 6.290506 9.250260 9.836074 5.538520 7.058375 25 C 4.973172 7.935832 8.919424 4.408846 6.047609 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575620 28 C 7.601594 4.083432 1.345136 4.031297 4.577845 29 C 7.845136 3.620721 2.354894 4.943828 5.055460 30 C 6.921914 2.347262 3.613300 4.794861 4.640919 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972925 6.895240 6.558659 4.701455 3.121802 33 H 6.741813 3.376793 4.812246 4.220645 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008389 6.783315 37 H 4.427794 8.671794 11.301124 6.508282 7.186911 38 H 6.778390 10.746538 12.590842 7.903399 8.684967 39 H 7.116041 9.694849 9.675307 5.733481 7.398494 40 H 4.910519 7.321662 7.927363 3.573647 5.574315 41 H 6.562863 4.515395 2.593793 2.245379 3.690079 42 H 8.884021 4.509231 2.597788 5.988425 6.018294 43 H 7.362235 2.559426 4.513481 5.764925 5.379230 44 H 4.116294 2.312028 6.117380 3.363946 2.073313 45 H 3.467060 3.840518 6.736785 2.723479 2.044203 46 H 4.223229 4.648317 5.540785 2.597672 5.136546 47 H 3.519787 4.382471 6.628253 3.930017 5.937655 48 H 4.645531 3.479584 4.927680 3.331684 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369987 0.000000 9 N 9.054765 11.118575 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804876 0.000000 11 C 2.203912 1.321067 5.609526 11.213229 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271243 4.338218 2.938146 9.937354 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701331 6.828673 3.158159 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970722 7.986578 2.304866 7.760596 7.291203 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123489 10.249054 6.472282 1.163106 8.961503 20 C 5.543226 7.773824 2.454793 5.390105 6.759355 21 C 6.428036 8.687600 3.724287 4.831489 7.607548 22 C 7.140841 9.393411 4.867669 3.508739 8.206824 23 C 7.074985 9.270472 5.075588 2.592414 8.036619 24 C 6.278071 8.416203 4.238681 3.510313 7.233314 25 C 5.461816 7.628895 2.857960 4.833288 6.554338 26 C 3.973126 4.237703 4.397291 11.261238 4.555880 27 C 4.306028 4.256417 5.162084 11.415144 4.607964 28 C 5.374673 4.788532 6.517169 12.725477 5.426389 29 C 6.075609 5.274467 7.189313 13.820897 6.123902 30 C 5.844864 5.255017 6.664907 13.702742 6.084065 31 C 4.863504 4.757730 5.332415 12.488345 5.351303 32 H 2.100195 2.150191 6.305849 9.492913 1.081520 33 H 3.231397 2.149503 6.096887 12.160637 3.145877 34 H 3.215205 4.952784 1.886204 8.089022 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833186 8.878420 3.348575 7.721187 8.143071 37 H 6.789346 9.014173 4.065524 5.637403 8.000884 38 H 7.960784 10.200337 5.828471 3.488161 8.998023 39 H 6.553279 8.562950 4.881168 3.491555 7.378196 40 H 5.082695 7.124960 2.510174 5.649857 6.142128 41 H 4.087125 4.311839 4.908374 10.601509 4.392288 42 H 7.014002 5.981911 8.265830 14.819538 6.933741 43 H 6.649473 5.951442 7.426412 14.619588 6.870477 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837728 2.961512 9.584253 6.563032 47 H 6.612393 7.834056 3.474205 10.542283 7.678918 48 H 6.031912 6.810612 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157777 4.731238 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347081 19 C 10.255324 8.881936 8.854906 8.891195 9.230872 20 C 7.302619 5.296237 5.227622 4.916970 5.465818 21 C 8.277802 6.320304 6.464057 6.130410 6.765716 22 C 9.145669 7.396432 7.525158 7.324778 7.873889 23 C 9.144785 7.595420 7.558364 7.516199 7.905339 24 C 8.270974 6.769337 6.535601 6.570653 6.833228 25 C 7.307360 5.578856 5.286452 5.210645 5.525600 26 C 3.187485 2.502483 1.520228 2.534755 3.002503 27 C 3.545128 3.557047 2.528891 3.632021 3.689363 28 C 4.178250 4.690027 3.804088 4.784901 4.700322 29 C 4.499370 5.047047 4.346427 5.135894 5.141432 30 C 4.216908 4.365986 3.844300 4.425988 4.669972 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517559 4.804598 5.818223 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077267 5.684900 5.841262 4.953399 5.698794 37 H 8.520493 6.465007 6.754724 6.299436 7.054215 38 H 9.978329 8.251557 8.485367 8.259166 8.860079 39 H 8.524678 7.238999 6.883360 7.046532 7.167083 40 H 6.771546 5.112202 4.579728 4.582265 4.737716 41 H 3.838564 3.799113 2.721611 3.875425 3.839132 42 H 5.323755 6.092045 5.430716 6.189909 6.113289 43 H 4.887068 5.048848 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230336 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773526 4.713259 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760210 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520710 10.430581 7.315170 28 C 6.130311 8.517753 7.879992 11.763735 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863994 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411025 7.713875 32 H 6.739375 7.894313 6.994674 8.745338 7.059651 33 H 5.679147 7.568715 7.151867 11.172787 7.997380 34 H 2.424749 4.144302 3.120728 7.025996 3.715783 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611383 2.941646 37 H 4.824650 2.747353 2.727751 4.584868 2.162750 38 H 6.863151 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882287 4.631281 2.673335 3.409523 40 H 3.765054 4.026046 2.680509 4.594612 2.152364 41 H 4.890859 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546557 9.826083 44 H 3.365429 5.085530 4.956769 9.801680 6.065377 45 H 2.553874 3.867072 3.481355 8.045467 4.411940 46 H 2.756371 4.800560 4.171949 8.521960 5.053760 47 H 2.703926 4.534189 4.422467 9.434048 5.598216 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970788 9.003467 8.954985 7.855401 6.654582 27 C 8.633066 9.528058 9.278424 8.067610 6.997945 28 C 10.019387 10.912658 10.638099 9.406804 8.363918 29 C 10.783239 11.777610 11.630053 10.452832 9.326677 30 C 10.267812 11.365250 11.381503 10.296977 9.078113 31 C 8.911567 10.035397 10.113938 9.080406 7.826867 32 H 7.815032 8.242698 7.965920 7.218409 6.735236 33 H 9.003836 9.957534 10.011643 9.117088 8.071539 34 H 5.037916 5.927030 5.773604 4.665942 3.477663 35 H 6.797530 8.063914 8.384376 7.524869 6.151455 36 H 2.939958 4.261264 5.278521 5.289152 4.289485 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182386 8.961099 8.579662 7.317746 6.351708 42 H 11.861974 12.843984 12.667137 11.470238 10.367499 43 H 11.001610 12.151908 12.251218 11.212006 9.959653 44 H 7.011064 8.165890 8.486417 7.727025 6.498554 45 H 5.331021 6.429752 6.739302 6.040878 4.858982 46 H 6.418156 7.396988 7.259358 6.092513 4.865231 47 H 6.812551 7.961433 8.093352 7.110572 5.799028 48 H 7.820031 8.912545 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434312 6.219953 7.009750 7.080831 33 H 3.016665 3.475633 3.844172 3.842938 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100075 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273439 9.077538 10.450591 11.100083 10.459756 38 H 9.979021 10.546937 11.932381 12.768456 12.311790 39 H 8.082400 8.108503 9.392285 10.531077 10.517878 40 H 5.845028 6.076004 7.420139 8.429806 8.270169 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969324 4.898441 4.950042 4.022318 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686633 4.789006 5.494763 5.261226 47 H 4.010464 4.750097 5.682124 6.005822 5.437566 48 H 2.665610 3.207451 3.968771 4.287155 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486571 0.000000 36 H 7.826259 8.696698 8.495379 5.183618 5.218130 37 H 9.080031 8.276663 9.182657 5.566863 6.814251 38 H 10.967362 8.990325 10.795861 6.949311 8.936978 39 H 9.379713 7.272037 9.393635 4.964575 8.061610 40 H 7.076897 6.391885 7.492077 2.708593 5.603829 41 H 3.371056 5.069981 4.050944 3.173843 4.530288 42 H 3.392062 7.770676 4.605266 6.933631 6.069757 43 H 2.137511 7.887329 3.957580 6.553600 4.570696 44 H 2.790853 5.162018 2.696434 3.638413 2.573028 45 H 4.093715 4.605177 3.798235 2.549038 3.051991 46 H 4.262055 7.297025 6.143958 2.625831 3.063587 47 H 4.436293 8.521726 6.748873 3.875792 2.519325 48 H 3.083325 7.767556 5.618455 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325212 0.000000 38 H 4.727647 2.463700 0.000000 39 H 6.303091 4.962987 4.305984 0.000000 40 H 4.755950 4.301208 4.962263 2.478832 0.000000 41 H 8.189814 8.738277 10.000997 7.256695 5.387792 42 H 11.086180 12.184628 13.839231 11.506459 9.451112 43 H 9.709748 11.110110 13.067590 11.484902 9.192075 44 H 5.972022 7.013501 8.967395 8.253079 6.073563 45 H 4.766378 5.423564 7.242284 6.626346 4.570958 46 H 5.816780 6.864188 8.428457 6.312125 3.970629 47 H 5.434125 7.013616 8.902072 7.516035 5.117396 48 H 6.732829 8.113100 9.909843 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456957 5.946331 4.501834 0.000000 45 H 4.540991 7.162563 6.063695 1.773792 0.000000 46 H 3.524726 6.459281 6.096528 4.759945 4.396382 47 H 4.917934 6.929750 6.018900 4.919118 4.841878 48 H 3.562175 5.192647 4.591944 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755333880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211450088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000018 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3530 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 2 cycles NFock= 2 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 -0.000000256 -0.000003280 -0.000002120 2 9 -0.000000521 -0.000001526 -0.000000836 3 9 0.000002361 0.000003121 0.000001519 4 8 0.000000727 0.000000865 0.000000423 5 7 -0.000002281 0.000000689 0.000001011 6 7 -0.000002334 0.000001479 0.000001717 7 7 -0.000003025 0.000002283 0.000002419 8 7 0.000000429 -0.000000999 -0.000000855 9 7 -0.000000071 0.000001687 0.000001124 10 6 -0.000002842 0.000002529 0.000002162 11 6 -0.000002285 0.000001449 0.000001452 12 6 -0.000001496 -0.000000377 0.000000105 13 6 0.000000126 -0.000000173 -0.000000079 14 6 0.000000852 -0.000001254 -0.000001098 15 6 0.000002484 -0.000001120 -0.000001345 16 6 0.000000405 -0.000001767 -0.000001219 17 6 -0.000000481 -0.000002844 -0.000001805 18 6 -0.000000065 -0.000001599 -0.000001117 19 6 -0.000000171 0.000001201 0.000000671 20 6 -0.000000058 -0.000000911 -0.000000648 21 6 -0.000000841 -0.000001451 -0.000000574 22 6 -0.000000743 -0.000000812 -0.000000318 23 6 -0.000000026 0.000000416 0.000000297 24 6 0.000000720 0.000000932 0.000000610 25 6 0.000000851 0.000000222 -0.000000012 26 6 0.000000534 0.000000393 0.000000136 27 6 0.000001383 0.000001533 0.000000662 28 6 0.000001664 0.000002022 0.000000790 29 6 0.000001296 0.000001224 0.000000565 30 6 0.000000644 0.000000025 -0.000000135 31 6 0.000000339 -0.000000355 -0.000000446 32 1 -0.000003232 0.000003175 0.000002936 33 1 -0.000002375 0.000000884 0.000001196 34 1 0.000000590 0.000000490 0.000000200 35 1 0.000000422 -0.000002020 -0.000001452 36 1 -0.000000848 -0.000003550 -0.000002138 37 1 -0.000001564 -0.000002310 -0.000001175 38 1 -0.000001514 -0.000001138 -0.000000426 39 1 0.000001333 0.000001893 0.000000896 40 1 0.000001351 0.000000675 0.000000078 41 1 0.000001638 0.000002126 0.000001045 42 1 0.000001615 0.000001589 0.000000685 43 1 0.000000307 -0.000000575 -0.000000433 44 1 -0.000001936 -0.000001038 -0.000000227 45 1 -0.000001841 -0.000000723 -0.000000003 46 1 0.000002927 -0.000000340 -0.000000959 47 1 0.000002959 -0.000001918 -0.000002021 48 1 0.000002848 -0.000000818 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000032 Search for a local minimum. Step number 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= -3.96D-11 DEPred=-4.05D-12 R= 9.77D+00 Trust test= 9.77D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.19197246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 -0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 -0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.752695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979340 6.700016 2 9 0 -2.025395 10.793243 2.825097 3 9 0 2.451660 9.492838 0.044058 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086029 11.149279 5.102092 6 7 0 2.097044 10.862113 5.947818 7 7 0 2.723940 12.460355 4.473059 8 7 0 -0.528070 7.361690 6.474259 9 7 0 3.815125 4.275755 11.919164 10 6 0 3.051932 11.675311 5.531687 11 6 0 1.478434 12.094210 4.228374 12 6 0 -0.145744 10.401607 5.140511 13 6 0 -0.086173 9.166726 4.198457 14 6 0 -1.387629 8.317746 4.367631 15 6 0 -1.372947 7.095183 3.442903 16 6 0 -1.517967 7.870666 5.795373 17 6 0 -2.201399 7.295548 8.057927 18 6 0 -0.887283 7.037200 7.762378 19 6 0 3.017750 4.747222 11.215795 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088992 6.423662 10.051639 22 6 0 0.858274 5.861439 10.892575 23 6 0 2.036641 5.325515 10.352126 24 6 0 2.254673 5.360363 8.967738 25 6 0 1.298035 5.921820 8.135594 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196453 9.331172 2.025183 28 6 0 1.340229 9.811697 0.731401 29 6 0 0.380224 10.610013 0.125273 30 6 0 -0.763064 10.931691 0.851017 31 6 0 -0.904334 10.449555 2.143189 32 1 0 4.018664 11.706866 6.015545 33 1 0 0.832320 12.479271 3.452382 34 1 0 0.863561 7.954280 5.347329 35 1 0 -2.244386 8.950303 4.120634 36 1 0 -2.739353 7.102438 8.975453 37 1 0 -0.985549 6.858349 10.482486 38 1 0 0.698611 5.841782 11.965729 39 1 0 3.168231 4.945603 8.554081 40 1 0 1.458422 5.944610 7.063059 41 1 0 1.968570 8.716722 2.471409 42 1 0 0.527753 10.969052 -0.887543 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971797 11.058753 4.865906 45 1 0 -0.284874 10.075117 6.172403 46 1 0 -0.491645 6.482800 3.646402 47 1 0 -2.267375 6.486090 3.597067 48 1 0 -1.343697 7.408182 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872006 5.494766 2.820819 0.000000 6 N 5.900392 5.172101 6.070836 3.049363 1.349025 7 N 7.599725 5.296340 5.338197 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058119 10 C 7.183446 5.820904 5.936125 3.981186 2.079912 11 C 6.562101 3.992308 5.022231 3.733595 1.345459 12 C 4.052534 3.007925 5.791909 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474092 14 C 2.853277 2.985673 5.900361 2.440818 3.830927 15 C 3.744945 3.805656 5.650532 2.942638 5.023462 16 C 1.736254 4.197795 7.174051 2.924964 4.243907 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760775 4.033853 5.280178 19 C 8.185551 11.506150 12.151092 7.896969 9.060643 20 C 3.980607 7.581422 9.433486 4.692538 5.971664 21 C 4.701471 8.664053 10.771557 6.005382 6.943353 22 C 6.076017 9.885466 11.550596 6.884276 7.844924 23 C 6.760733 10.151471 11.126324 6.686705 7.898275 24 C 6.290508 9.250255 9.836068 5.538514 7.058364 25 C 4.973174 7.935826 8.919416 4.408838 6.047596 26 C 5.252983 2.376875 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921914 2.347262 3.613300 4.794862 4.640919 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972927 6.895239 6.558664 4.701456 3.121802 33 H 6.741814 3.376791 4.812247 4.220644 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360397 4.109795 36 H 2.452020 7.208236 10.603323 6.008390 6.783318 37 H 4.427793 8.671810 11.301138 6.508296 7.186944 38 H 6.778389 10.746550 12.590855 7.903410 8.684994 39 H 7.116042 9.694838 9.675293 5.733468 7.398472 40 H 4.910522 7.321649 7.927347 3.573627 5.574285 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379230 44 H 4.116295 2.312027 6.117382 3.363946 2.073313 45 H 3.467061 3.840518 6.736786 2.723478 2.044203 46 H 4.223229 4.648317 5.540782 2.597673 5.136547 47 H 3.519786 4.382471 6.628250 3.930018 5.937655 48 H 4.645530 3.479584 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406963 6.369989 0.000000 9 N 9.054772 11.118581 7.617961 0.000000 10 C 1.321463 1.358149 5.684380 9.804883 0.000000 11 C 2.203912 1.321066 5.609528 11.213234 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271244 4.338218 2.938146 9.937356 4.232990 14 C 4.594969 5.837579 2.467948 10.021576 5.686648 15 C 5.701333 6.828673 3.158158 10.330163 6.702249 16 C 4.694711 6.388078 1.303779 8.880657 5.952213 17 C 5.970725 7.986581 2.304866 7.760597 7.291206 18 C 5.179652 7.298710 1.376074 6.856900 6.481162 19 C 8.123495 10.249060 6.472283 1.163106 8.961510 20 C 5.543232 7.773829 2.454793 5.390105 6.759361 21 C 6.428060 8.687624 3.724290 4.831488 7.607574 22 C 7.140863 9.393434 4.867671 3.508738 8.206848 23 C 7.074991 9.270478 5.075589 2.592414 8.036626 24 C 6.278059 8.416190 4.238680 3.510313 7.233300 25 C 5.461802 7.628880 2.857958 4.833287 6.554322 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256419 5.162084 11.415145 4.607967 28 C 5.374677 4.788534 6.517169 12.725479 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255017 6.664907 13.702744 6.084065 31 C 4.863505 4.757729 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305851 9.492921 1.081520 33 H 3.231397 2.149503 6.096888 12.160641 3.145877 34 H 3.215208 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878423 3.348575 7.721188 8.143075 37 H 6.789384 9.014211 4.065529 5.637402 8.000924 38 H 7.960816 10.200371 5.828474 3.488160 8.998059 39 H 6.553254 8.562922 4.881165 3.491555 7.378167 40 H 5.082661 7.124926 2.510170 5.649856 6.142093 41 H 4.087129 4.311841 4.908374 10.601511 4.392291 42 H 7.014005 5.981912 8.265830 14.819540 6.933743 43 H 6.649473 5.951441 7.426412 14.619589 6.870477 44 H 3.259906 3.972064 4.056102 10.893673 4.124779 45 H 2.518598 4.198820 2.740975 9.136074 3.755717 46 H 5.583566 6.837727 2.961511 9.584253 6.563033 47 H 6.612395 7.834056 3.474204 10.542281 7.678919 48 H 6.031914 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516914 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545997 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410383 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731240 4.782363 3.914766 4.693072 18 C 6.607508 4.329354 4.228261 3.662575 4.347080 19 C 10.255329 8.881939 8.854907 8.891195 9.230871 20 C 7.302623 5.296241 5.227623 4.916970 5.465817 21 C 8.277823 6.320320 6.464066 6.130413 6.765714 22 C 9.145689 7.396447 7.525166 7.324781 7.873887 23 C 9.144790 7.595423 7.558365 7.516199 7.905339 24 C 8.270963 6.769329 6.535595 6.570652 6.833230 25 C 7.307347 5.578845 5.286445 5.210643 5.525603 26 C 3.187485 2.502484 1.520228 2.534755 3.002502 27 C 3.545129 3.557048 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784900 4.700320 29 C 4.499371 5.047047 4.346427 5.135892 5.141430 30 C 4.216907 4.365986 3.844300 4.425988 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590126 7.546892 33 H 1.080694 2.850101 3.517558 4.804597 5.818221 34 H 4.332338 2.655349 1.921439 2.481888 3.060532 35 H 4.873925 2.747859 2.170432 1.093238 2.158749 36 H 8.077270 5.684902 5.841262 4.953399 5.698793 37 H 8.520527 6.465033 6.754740 6.299442 7.054212 38 H 9.978359 8.251578 8.485378 8.259170 8.860075 39 H 8.524654 7.238982 6.883348 7.046528 7.167086 40 H 6.771516 5.112178 4.579711 4.582261 4.737721 41 H 3.838565 3.799114 2.721611 3.875424 3.839130 42 H 5.323756 6.092046 5.430716 6.189908 6.113287 43 H 4.887067 5.048848 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816791 4.230336 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975603 4.208214 2.769952 2.165637 1.092299 47 H 6.773525 4.713259 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972017 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797694 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217690 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499195 30 C 5.863993 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739377 7.894317 6.994678 8.745346 7.059657 33 H 5.679147 7.568717 7.151870 11.172791 7.997383 34 H 2.424749 4.144302 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648896 2.671866 3.409189 39 H 6.174699 5.882290 4.631281 2.673335 3.409523 40 H 3.765051 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365429 5.085531 4.956771 9.801683 6.065380 45 H 2.553875 3.867075 3.481358 8.045470 4.411943 46 H 2.756372 4.800559 4.171948 8.521959 5.053759 47 H 2.703925 4.534187 4.422465 9.434046 5.598214 48 H 3.435145 5.727663 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970797 9.003475 8.954986 7.855395 6.654575 27 C 8.633074 9.528066 9.278426 8.067603 6.997937 28 C 10.019396 10.912666 10.638100 9.406798 8.363911 29 C 10.783248 11.777618 11.630054 10.452826 9.326670 30 C 10.267821 11.365258 11.381504 10.296971 9.078106 31 C 8.911576 10.035405 10.113940 9.080401 7.826860 32 H 7.815058 8.242725 7.965927 7.218394 6.735220 33 H 9.003855 9.957553 10.011648 9.117078 8.071526 34 H 5.037924 5.927037 5.773605 4.665936 3.477655 35 H 6.797534 8.063918 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317739 6.351700 42 H 11.861983 12.843992 12.667139 11.470231 10.367492 43 H 11.001619 12.151916 12.251219 11.212001 9.959646 44 H 7.011079 8.165903 8.486420 7.727016 6.498544 45 H 5.331038 6.429766 6.739305 6.040870 4.858971 46 H 6.418153 7.396986 7.259358 6.092516 4.865234 47 H 6.812544 7.961427 8.093350 7.110576 5.799033 48 H 7.820030 8.912543 8.891830 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434315 6.219956 7.009752 7.080831 33 H 3.016664 3.475632 3.844173 3.842938 3.421602 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588924 10.018010 9.196487 37 H 8.273454 9.077553 10.450607 11.100098 10.459772 38 H 9.979033 10.546949 11.932394 12.768468 12.311803 39 H 8.082389 8.108491 9.392272 10.531064 10.517867 40 H 5.845012 6.075988 7.420123 8.429791 8.270154 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466231 5.684615 6.107065 5.411057 46 H 3.330418 3.686631 4.789003 5.494760 5.261224 47 H 4.010463 4.750096 5.682121 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948039 4.905848 0.000000 35 H 2.820245 7.100360 4.729302 3.486570 0.000000 36 H 7.826259 8.696701 8.495381 5.183619 5.218129 37 H 9.080046 8.276705 9.182690 5.566876 6.814258 38 H 10.967374 8.990364 10.795889 6.949321 8.936982 39 H 9.379702 7.272006 9.393613 4.964564 8.061606 40 H 7.076883 6.391848 7.492049 2.708572 5.603824 41 H 3.371056 5.069984 4.050944 3.173844 4.530287 42 H 3.392062 7.770678 4.605266 6.933631 6.069755 43 H 2.137511 7.887328 3.957578 6.553600 4.570695 44 H 2.790853 5.162018 2.696435 3.638414 2.573028 45 H 4.093715 4.605177 3.798236 2.549038 3.051991 46 H 4.262054 7.297026 6.143956 2.625832 3.063587 47 H 4.436293 8.521727 6.748871 3.875791 2.519325 48 H 3.083325 7.767557 5.618453 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325200 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738291 10.001009 7.256681 5.387774 42 H 11.086179 12.184643 13.839244 11.506446 9.451097 43 H 9.709748 11.110125 13.067603 11.484890 9.192061 44 H 5.972023 7.013527 8.967415 8.253063 6.073541 45 H 4.766380 5.423593 7.242306 6.626329 4.570934 46 H 5.816780 6.864184 8.428452 6.312129 3.970637 47 H 5.434123 7.013605 8.902062 7.516043 5.117408 48 H 6.732828 8.113099 9.909842 8.021480 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501834 0.000000 45 H 4.540992 7.162563 6.063695 1.773791 0.000000 46 H 3.524724 6.459279 6.096526 4.759945 4.396382 47 H 4.917932 6.929748 6.018900 4.919117 4.841878 48 H 3.562174 5.192645 4.591943 4.423299 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753799728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209916026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000018 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2577. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3085 751. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000003290 -0.000002154 2 9 -0.000000395 -0.000001552 -0.000000965 3 9 0.000002394 0.000003130 0.000001461 4 8 0.000000642 0.000000847 0.000000378 5 7 -0.000001982 0.000000743 0.000001076 6 7 -0.000002519 0.000001529 0.000001389 7 7 -0.000002830 0.000002501 0.000002226 8 7 0.000000440 -0.000001037 -0.000000635 9 7 -0.000000007 0.000001663 0.000001179 10 6 -0.000002916 0.000002297 0.000002523 11 6 -0.000002714 0.000001163 0.000001598 12 6 -0.000001471 -0.000000336 0.000000169 13 6 0.000000272 -0.000000008 -0.000000150 14 6 0.000000836 -0.000001346 -0.000001064 15 6 0.000002526 -0.000001070 -0.000001336 16 6 0.000000341 -0.000001694 -0.000001327 17 6 -0.000000380 -0.000002908 -0.000001800 18 6 -0.000000001 -0.000001648 -0.000000982 19 6 0.000000030 0.000001060 0.000000838 20 6 -0.000000075 -0.000000931 -0.000000520 21 6 -0.000000899 -0.000001357 -0.000000955 22 6 -0.000001005 -0.000000666 -0.000000257 23 6 -0.000000087 0.000000450 0.000000323 24 6 0.000000753 0.000000946 0.000000248 25 6 0.000000560 0.000000329 0.000000022 26 6 0.000000684 0.000000338 0.000000024 27 6 0.000001275 0.000001575 0.000000743 28 6 0.000001741 0.000001874 0.000001037 29 6 0.000001370 0.000001264 0.000000401 30 6 0.000000526 0.000000082 -0.000000109 31 6 0.000000200 -0.000000420 -0.000000115 32 1 -0.000003159 0.000003216 0.000002920 33 1 -0.000002352 0.000000912 0.000001158 34 1 0.000000572 0.000000522 0.000000185 35 1 0.000000411 -0.000002020 -0.000001456 36 1 -0.000000796 -0.000003563 -0.000002201 37 1 -0.000001461 -0.000002312 -0.000001170 38 1 -0.000001472 -0.000001121 -0.000000333 39 1 0.000001398 0.000001811 0.000000899 40 1 0.000001361 0.000000624 0.000000114 41 1 0.000001589 0.000002172 0.000000992 42 1 0.000001612 0.000001616 0.000000627 43 1 0.000000274 -0.000000544 -0.000000474 44 1 -0.000001915 -0.000001051 -0.000000240 45 1 -0.000001823 -0.000000696 -0.000000055 46 1 0.000002914 -0.000000332 -0.000000957 47 1 0.000002939 -0.000001936 -0.000002023 48 1 0.000002847 -0.000000828 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001480 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 0.000000047 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.05D-11 DEPred=-3.75D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.13773052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 -0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.166670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979333 6.700012 2 9 0 -2.025398 10.793236 2.825095 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048677 8.394973 4.494278 5 7 0 1.086023 11.149276 5.102096 6 7 0 2.097039 10.862107 5.947820 7 7 0 2.723930 12.460361 4.473073 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815126 4.275760 11.919164 10 6 0 3.051924 11.675310 5.531696 11 6 0 1.478425 12.094214 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086174 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372941 7.095177 3.442897 16 6 0 -1.517968 7.870658 5.795368 17 6 0 -2.201398 7.295545 8.057923 18 6 0 -0.887282 7.037197 7.762375 19 6 0 3.017751 4.747225 11.215794 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036641 5.325517 10.352124 24 6 0 2.254654 5.360324 8.967732 25 6 0 1.298017 5.921781 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731406 29 6 0 0.380229 10.610024 0.125278 30 6 0 -0.763063 10.931695 0.851019 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018657 11.706864 6.015553 33 1 0 0.832310 12.479278 3.452395 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950295 4.120628 36 1 0 -2.739351 7.102434 8.975451 37 1 0 -0.985513 6.858423 10.482487 38 1 0 0.698648 5.841857 11.965733 39 1 0 3.168197 4.945533 8.554072 40 1 0 1.458388 5.944540 7.063049 41 1 0 1.968575 8.716731 2.471411 42 1 0 0.527759 10.969066 -0.887537 43 1 0 -1.546209 11.552203 0.428221 44 1 0 -0.971802 11.058746 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491640 6.482795 3.646399 47 1 0 -2.267370 6.486083 3.597057 48 1 0 -1.343688 7.408177 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886202 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409645 3.872007 5.494761 2.820819 0.000000 6 N 5.900387 5.172102 6.070827 3.049360 1.349025 7 N 7.599719 5.296344 5.338194 4.397078 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339811 9 N 9.345938 12.621065 13.042051 8.930290 10.058112 10 C 7.183440 5.820906 5.936118 3.981186 2.079912 11 C 6.562095 3.992311 5.022230 3.733599 1.345459 12 C 4.052529 3.007925 5.791906 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985672 5.900364 2.440818 3.830926 15 C 3.744948 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296611 9.523715 4.946848 5.864750 18 C 2.542175 6.307128 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151090 7.896967 9.060635 20 C 3.980606 7.581418 9.433486 4.692536 5.971656 21 C 4.701471 8.664035 10.771542 6.005366 6.943315 22 C 6.076017 9.885451 11.550582 6.884261 7.844890 23 C 6.760732 10.151467 11.126323 6.686703 7.898268 24 C 6.290505 9.250263 9.836081 5.538526 7.058385 25 C 4.973171 7.935836 8.919431 4.408853 6.047620 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845135 3.620721 2.354894 4.943828 5.055459 30 C 6.921913 2.347262 3.613300 4.794862 4.640918 31 C 5.589402 1.356428 4.072390 3.682822 3.634043 32 H 7.972922 6.895240 6.558654 4.701455 3.121802 33 H 6.741809 3.376795 4.812250 4.220649 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212109 35 H 2.856713 2.263359 6.242250 3.360397 4.109796 36 H 2.452022 7.208233 10.603324 6.008388 6.783309 37 H 4.427794 8.671780 11.301112 6.508269 7.186883 38 H 6.778390 10.746527 12.590833 7.903389 8.684944 39 H 7.116039 9.694856 9.675319 5.733492 7.398514 40 H 4.910517 7.321671 7.927377 3.573663 5.574340 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884021 4.509231 2.597789 5.988426 6.018292 43 H 7.362233 2.559426 4.513481 5.764925 5.379230 44 H 4.116291 2.312026 6.117377 3.363946 2.073313 45 H 3.467055 3.840517 6.736784 2.723480 2.044203 46 H 4.223230 4.648317 5.540791 2.597673 5.136547 47 H 3.519791 4.382469 6.628256 3.930017 5.937655 48 H 4.645533 3.479585 4.927683 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406959 6.369987 0.000000 9 N 9.054763 11.118573 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804874 0.000000 11 C 2.203912 1.321067 5.609527 11.213227 2.085665 12 C 2.427737 3.594304 3.341577 9.958142 3.464169 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594967 5.837580 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330162 6.702248 16 C 4.694707 6.388077 1.303779 8.880656 5.952210 17 C 5.970717 7.986572 2.304866 7.760595 7.291198 18 C 5.179644 7.298703 1.376074 6.856900 6.481154 19 C 8.123486 10.249053 6.472282 1.163106 8.961500 20 C 5.543222 7.773821 2.454793 5.390105 6.759351 21 C 6.428017 8.687581 3.724285 4.831489 7.607528 22 C 7.140824 9.393394 4.867667 3.508739 8.206806 23 C 7.074982 9.270470 5.075588 2.592414 8.036616 24 C 6.278083 8.416217 4.238682 3.510313 7.233328 25 C 5.461830 7.628910 2.857961 4.833288 6.554352 26 C 3.973123 4.237705 4.397290 11.261236 4.555879 27 C 4.306025 4.256419 5.162085 11.415143 4.607962 28 C 5.374669 4.788532 6.517170 12.725476 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863503 4.757731 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305848 9.492910 1.081520 33 H 3.231397 2.149503 6.096887 12.160635 3.145877 34 H 3.215204 4.952786 1.886204 8.089020 4.320765 35 H 5.083466 6.093353 3.317979 10.926395 6.121088 36 H 6.833180 8.878413 3.348575 7.721185 8.143065 37 H 6.789316 9.014141 4.065520 5.637404 8.000852 38 H 7.960759 10.200310 5.828469 3.488161 8.997995 39 H 6.553302 8.562976 4.881170 3.491554 7.378223 40 H 5.082723 7.124991 2.510177 5.649857 6.142159 41 H 4.087121 4.311841 4.908375 10.601509 4.392285 42 H 7.013999 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619586 6.870476 44 H 3.259907 3.972062 4.056101 10.893670 4.124779 45 H 2.518600 4.198820 2.740973 9.136070 3.755718 46 H 5.583563 6.837732 2.961510 9.584251 6.563033 47 H 6.612392 7.834058 3.474206 10.542283 7.678918 48 H 6.031909 6.810614 4.159311 11.274607 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319498 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157771 4.731234 4.782360 3.914766 4.693075 18 C 6.607501 4.329348 4.228259 3.662574 4.347081 19 C 10.255323 8.881934 8.854905 8.891194 9.230871 20 C 7.302616 5.296235 5.227620 4.916969 5.465818 21 C 8.277785 6.320291 6.464049 6.130407 6.765717 22 C 9.145653 7.396421 7.525151 7.324776 7.873890 23 C 9.144782 7.595418 7.558362 7.516198 7.905338 24 C 8.270986 6.769345 6.535606 6.570654 6.833225 25 C 7.307374 5.578865 5.286458 5.210647 5.525597 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545130 3.557046 2.528891 3.632022 3.689366 28 C 4.178251 4.690025 3.804088 4.784902 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216909 4.365985 3.844300 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332340 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077261 5.684896 5.841260 4.953399 5.698796 37 H 8.520463 6.464985 6.754711 6.299431 7.054218 38 H 9.978305 8.251541 8.485357 8.259163 8.860081 39 H 8.524701 7.239014 6.883369 7.046534 7.167079 40 H 6.771574 5.112221 4.579741 4.582269 4.737710 41 H 3.838566 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189910 6.113292 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217689 5.717798 10.209226 6.708565 27 C 4.869856 7.216866 6.520710 10.430581 7.315169 28 C 6.130311 8.517753 7.879992 11.763735 8.699985 29 C 6.577021 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199382 7.934064 12.647955 9.046597 31 C 4.512833 6.827461 6.574170 11.411023 7.713873 32 H 6.739375 7.894308 6.994670 8.745335 7.059647 33 H 5.679146 7.568709 7.151864 11.172786 7.997377 34 H 2.424749 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508521 8.761323 8.637666 13.546556 9.826081 44 H 3.365428 5.085526 4.956767 9.801679 6.065376 45 H 2.553873 3.867067 3.481352 8.045466 4.411938 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703927 4.534193 4.422470 9.434048 5.598218 48 H 3.435145 5.727666 5.398547 10.192754 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997951 28 C 10.019380 10.912652 10.638098 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326683 30 C 10.267804 11.365243 11.381501 10.296981 9.078118 31 C 8.911559 10.035390 10.113936 9.080411 7.826872 32 H 7.815011 8.242679 7.965917 7.218424 6.735252 33 H 9.003820 9.957520 10.011642 9.117100 8.071551 34 H 5.037909 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384375 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579662 7.317752 6.351716 42 H 11.861967 12.843977 12.667137 11.470243 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486416 7.727032 6.498563 45 H 5.331007 6.429740 6.739301 6.040887 4.858992 46 H 6.418157 7.396989 7.259356 6.092508 4.865226 47 H 6.812558 7.961439 8.093352 7.110568 5.799024 48 H 7.820032 8.912544 8.891828 7.767234 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219949 7.009748 7.080829 33 H 3.016670 3.475637 3.844177 3.842942 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018010 9.196485 37 H 8.273425 9.077525 10.450579 11.100070 10.459743 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082410 8.108515 9.392296 10.531087 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466229 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429262 4.948037 4.905852 0.000000 35 H 2.820245 7.100361 4.729304 3.486571 0.000000 36 H 7.826257 8.696691 8.495373 5.183617 5.218130 37 H 9.080017 8.276630 9.182630 5.566852 6.814245 38 H 10.967351 8.990296 10.795839 6.949302 8.936974 39 H 9.379722 7.272067 9.393656 4.964584 8.061613 40 H 7.076908 6.391917 7.492102 2.708609 5.603832 41 H 3.371056 5.069977 4.050948 3.173844 4.530288 42 H 3.392062 7.770673 4.605269 6.933632 6.069757 43 H 2.137511 7.887328 3.957582 6.553600 4.570695 44 H 2.790850 5.162018 2.696431 3.638414 2.573029 45 H 4.093714 4.605178 3.798234 2.549039 3.051991 46 H 4.262058 7.297025 6.143964 2.625831 3.063587 47 H 4.436293 8.521725 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000988 7.256707 5.387808 42 H 11.086179 12.184615 13.839221 11.506470 9.451124 43 H 9.709746 11.110096 13.067579 11.484911 9.192085 44 H 5.972019 7.013480 8.967380 8.253093 6.073580 45 H 4.766372 5.423540 7.242267 6.626361 4.570979 46 H 5.816781 6.864191 8.428458 6.312118 3.970621 47 H 5.434130 7.013626 8.902080 7.516028 5.117386 48 H 6.732831 8.113101 9.909844 8.021474 5.636982 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018901 4.919118 4.841878 48 H 3.562176 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757050296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213166454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000031 0.000005 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000293 -0.000003260 -0.000002100 2 9 -0.000000515 -0.000001514 -0.000000882 3 9 0.000002364 0.000003117 0.000001521 4 8 0.000000739 0.000000864 0.000000424 5 7 -0.000002286 0.000000759 0.000001063 6 7 -0.000002305 0.000001417 0.000001729 7 7 -0.000003069 0.000002260 0.000002389 8 7 0.000000421 -0.000000972 -0.000000889 9 7 -0.000000104 0.000001698 0.000001098 10 6 -0.000002850 0.000002554 0.000002206 11 6 -0.000002297 0.000001425 0.000001335 12 6 -0.000001497 -0.000000298 0.000000139 13 6 0.000000062 -0.000000220 -0.000000047 14 6 0.000000873 -0.000001222 -0.000001108 15 6 0.000002455 -0.000001132 -0.000001392 16 6 0.000000434 -0.000001795 -0.000001196 17 6 -0.000000448 -0.000002858 -0.000001782 18 6 -0.000000068 -0.000001609 -0.000001103 19 6 0.000000059 0.000001078 0.000000874 20 6 -0.000000074 -0.000000893 -0.000000710 21 6 -0.000000848 -0.000001453 -0.000000598 22 6 -0.000000951 -0.000000732 -0.000000236 23 6 -0.000000058 0.000000432 0.000000229 24 6 0.000000749 0.000000953 0.000000436 25 6 0.000000798 0.000000266 -0.000000030 26 6 0.000000598 0.000000351 0.000000105 27 6 0.000001363 0.000001518 0.000000689 28 6 0.000001658 0.000002040 0.000000743 29 6 0.000001291 0.000001213 0.000000574 30 6 0.000000637 0.000000026 -0.000000110 31 6 0.000000283 -0.000000318 -0.000000491 32 1 -0.000003236 0.000003167 0.000002942 33 1 -0.000002347 0.000000889 0.000001223 34 1 0.000000597 0.000000501 0.000000159 35 1 0.000000440 -0.000002030 -0.000001451 36 1 -0.000000887 -0.000003545 -0.000002148 37 1 -0.000001549 -0.000002339 -0.000001153 38 1 -0.000001493 -0.000001158 -0.000000389 39 1 0.000001372 0.000001881 0.000000908 40 1 0.000001376 0.000000666 0.000000105 41 1 0.000001655 0.000002115 0.000001058 42 1 0.000001617 0.000001585 0.000000691 43 1 0.000000318 -0.000000581 -0.000000428 44 1 -0.000001925 -0.000001053 -0.000000170 45 1 -0.000001832 -0.000000733 -0.000000012 46 1 0.000002952 -0.000000338 -0.000000946 47 1 0.000002973 -0.000001903 -0.000002012 48 1 0.000002847 -0.000000816 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001481 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 0.000000043 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.46D-11 DEPred=-1.17D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.52813845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 -0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 -0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 -0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 0.00000 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0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.367985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979337 6.700016 2 9 0 -2.025395 10.793245 2.825097 3 9 0 2.451658 9.492836 0.044057 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086030 11.149279 5.102092 6 7 0 2.097045 10.862113 5.947818 7 7 0 2.723942 12.460353 4.473057 8 7 0 -0.528070 7.361692 6.474260 9 7 0 3.815125 4.275757 11.919166 10 6 0 3.051934 11.675309 5.531687 11 6 0 1.478437 12.094209 4.228372 12 6 0 -0.145743 10.401608 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387629 8.317747 4.367631 15 6 0 -1.372948 7.095185 3.442903 16 6 0 -1.517967 7.870666 5.795374 17 6 0 -2.201400 7.295545 8.057926 18 6 0 -0.887283 7.037199 7.762378 19 6 0 3.017750 4.747223 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088994 6.423658 10.051639 22 6 0 0.858271 5.861435 10.892575 23 6 0 2.036641 5.325516 10.352127 24 6 0 2.254675 5.360368 8.967740 25 6 0 1.298037 5.921824 8.135595 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196452 9.331171 2.025183 28 6 0 1.340227 9.811696 0.731400 29 6 0 0.380223 10.610012 0.125273 30 6 0 -0.763065 10.931691 0.851017 31 6 0 -0.904334 10.449556 2.143189 32 1 0 4.018666 11.706864 6.015544 33 1 0 0.832323 12.479270 3.452380 34 1 0 0.863561 7.954281 5.347329 35 1 0 -2.244386 8.950305 4.120635 36 1 0 -2.739355 7.102433 8.975452 37 1 0 -0.985554 6.858341 10.482486 38 1 0 0.698607 5.841776 11.965728 39 1 0 3.168235 4.945612 8.554082 40 1 0 1.458426 5.944617 7.063060 41 1 0 1.968569 8.716721 2.471408 42 1 0 0.527752 10.969050 -0.887543 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971796 11.058754 4.865908 45 1 0 -0.284872 10.075118 6.172403 46 1 0 -0.491646 6.482802 3.646402 47 1 0 -2.267376 6.486092 3.597067 48 1 0 -1.343699 7.408183 2.395968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872006 5.494767 2.820819 0.000000 6 N 5.900396 5.172102 6.070837 3.049363 1.349025 7 N 7.599728 5.296340 5.338197 4.397073 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345940 12.621070 13.042054 8.930293 10.058119 10 C 7.183449 5.820904 5.936127 3.981186 2.079912 11 C 6.562104 3.992308 5.022230 3.733594 1.345459 12 C 4.052537 3.007925 5.791909 2.422980 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474092 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805656 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296616 9.523714 4.946851 5.864761 18 C 2.542175 6.307132 8.760775 4.033854 5.280179 19 C 8.185552 11.506151 12.151093 7.896970 9.060643 20 C 3.980607 7.581423 9.433486 4.692539 5.971665 21 C 4.701471 8.664054 10.771558 6.005384 6.943356 22 C 6.076017 9.885468 11.550597 6.884277 7.844926 23 C 6.760734 10.151471 11.126325 6.686706 7.898275 24 C 6.290508 9.250254 9.836067 5.538513 7.058361 25 C 4.973174 7.935826 8.919415 4.408837 6.047593 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627371 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845136 3.620721 2.354894 4.943828 5.055462 30 C 6.921915 2.347262 3.613300 4.794862 4.640920 31 C 5.589405 1.356428 4.072390 3.682822 3.634043 32 H 7.972930 6.895239 6.558665 4.701456 3.121802 33 H 6.741818 3.376790 4.812245 4.220642 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208238 10.603323 6.008391 6.783322 37 H 4.427793 8.671813 11.301141 6.508299 7.186950 38 H 6.778389 10.746552 12.590857 7.903413 8.684999 39 H 7.116043 9.694837 9.675291 5.733467 7.398467 40 H 4.910522 7.321648 7.927344 3.573625 5.574279 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116298 2.312028 6.117384 3.363946 2.073313 45 H 3.467065 3.840519 6.736786 2.723478 2.044203 46 H 4.223227 4.648316 5.540779 2.597673 5.136547 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645529 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406963 6.369988 0.000000 9 N 9.054771 11.118580 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804883 0.000000 11 C 2.203912 1.321066 5.609527 11.213233 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937357 4.232990 14 C 4.594969 5.837578 2.467948 10.021577 5.686648 15 C 5.701333 6.828672 3.158159 10.330165 6.702249 16 C 4.694711 6.388078 1.303779 8.880658 5.952213 17 C 5.970729 7.986584 2.304866 7.760597 7.291210 18 C 5.179654 7.298711 1.376074 6.856901 6.481164 19 C 8.123495 10.249060 6.472283 1.163106 8.961509 20 C 5.543233 7.773830 2.454793 5.390106 6.759361 21 C 6.428063 8.687627 3.724290 4.831489 7.607578 22 C 7.140866 9.393437 4.867671 3.508739 8.206852 23 C 7.074991 9.270477 5.075589 2.592414 8.036625 24 C 6.278055 8.416185 4.238680 3.510314 7.233296 25 C 5.461798 7.628876 2.857958 4.833288 6.554318 26 C 3.973128 4.237702 4.397291 11.261240 4.555881 27 C 4.306033 4.256418 5.162084 11.415146 4.607968 28 C 5.374678 4.788533 6.517169 12.725480 5.426393 29 C 6.075612 5.274468 7.189313 13.820899 6.123905 30 C 5.844866 5.255017 6.664907 13.702745 6.084066 31 C 4.863505 4.757729 5.332416 12.488347 5.351303 32 H 2.100195 2.150191 6.305851 9.492920 1.081520 33 H 3.231397 2.149503 6.096887 12.160641 3.145877 34 H 3.215207 4.952783 1.886205 8.089024 4.320766 35 H 5.083466 6.093350 3.317979 10.926397 6.121088 36 H 6.833194 8.878428 3.348575 7.721189 8.143080 37 H 6.789390 9.014218 4.065529 5.637403 8.000931 38 H 7.960821 10.200376 5.828474 3.488161 8.998064 39 H 6.553248 8.562914 4.881165 3.491555 7.378159 40 H 5.082654 7.124919 2.510170 5.649857 6.142086 41 H 4.087131 4.311840 4.908373 10.601512 4.392292 42 H 7.014006 5.981912 8.265830 14.819541 6.933744 43 H 6.649474 5.951441 7.426412 14.619590 6.870477 44 H 3.259906 3.972064 4.056101 10.893673 4.124779 45 H 2.518598 4.198820 2.740975 9.136074 3.755717 46 H 5.583566 6.837726 2.961513 9.584256 6.563033 47 H 6.612395 7.834055 3.474205 10.542283 7.678918 48 H 6.031914 6.810611 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545997 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410383 2.952543 2.505983 1.501771 2.481234 17 C 7.157783 4.731243 4.782364 3.914766 4.693071 18 C 6.607509 4.329355 4.228262 3.662575 4.347080 19 C 10.255329 8.881939 8.854908 8.891196 9.230873 20 C 7.302624 5.296241 5.227624 4.916970 5.465818 21 C 8.277827 6.320323 6.464068 6.130413 6.765713 22 C 9.145691 7.396448 7.525167 7.324782 7.873887 23 C 9.144789 7.595423 7.558366 7.516200 7.905340 24 C 8.270959 6.769327 6.535594 6.570652 6.833232 25 C 7.307343 5.578843 5.286444 5.210643 5.525604 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499371 5.047048 4.346427 5.135892 5.141429 30 C 4.216907 4.365987 3.844300 4.425988 4.669969 31 C 3.567978 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590126 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818220 34 H 4.332336 2.655349 1.921439 2.481888 3.060532 35 H 4.873925 2.747859 2.170432 1.093238 2.158749 36 H 8.077274 5.684905 5.841264 4.953399 5.698791 37 H 8.520534 6.465037 6.754742 6.299442 7.054211 38 H 9.978363 8.251581 8.485381 8.259170 8.860075 39 H 8.524648 7.238979 6.883346 7.046528 7.167089 40 H 6.771509 5.112174 4.579709 4.582261 4.737723 41 H 3.838564 3.799115 2.721611 3.875423 3.839129 42 H 5.323756 6.092047 5.430716 6.189908 6.113285 43 H 4.887067 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230336 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717198 1.402933 22 C 5.972017 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209230 6.708568 27 C 4.869855 7.216866 6.520711 10.430584 7.315171 28 C 6.130310 8.517753 7.879993 11.763738 8.699986 29 C 6.577020 8.976495 8.526251 12.819070 9.499195 30 C 5.863993 8.199385 7.934067 12.647959 9.046599 31 C 4.512834 6.827465 6.574174 11.411027 7.713876 32 H 6.739377 7.894320 6.994680 8.745345 7.059658 33 H 5.679147 7.568720 7.151871 11.172791 7.997383 34 H 2.424750 4.144304 3.120730 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782499 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648897 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026051 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834813 10.572077 43 H 6.508521 8.761326 8.637669 13.546560 9.826084 44 H 3.365429 5.085533 4.956772 9.801683 6.065380 45 H 2.553876 3.867079 3.481360 8.045470 4.411944 46 H 2.756372 4.800558 4.171948 8.521962 5.053760 47 H 2.703925 4.534184 4.422464 9.434047 5.598214 48 H 3.435145 5.727662 5.398547 10.192758 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003477 8.954987 7.855394 6.654574 27 C 8.633076 9.528068 9.278426 8.067603 6.997936 28 C 10.019397 10.912668 10.638101 9.406797 8.363910 29 C 10.783250 11.777619 11.630055 10.452825 9.326669 30 C 10.267823 11.365260 11.381505 10.296970 9.078105 31 C 8.911577 10.035407 10.113940 9.080400 7.826859 32 H 7.815063 8.242728 7.965927 7.218389 6.735215 33 H 9.003859 9.957555 10.011647 9.117074 8.071523 34 H 5.037926 5.927038 5.773606 4.665936 3.477654 35 H 6.797534 8.063918 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579664 7.317738 6.351699 42 H 11.861984 12.843994 12.667139 11.470231 10.367491 43 H 11.001620 12.151918 12.251220 11.212000 9.959646 44 H 7.011081 8.165904 8.486419 7.727014 6.498542 45 H 5.331040 6.429768 6.739305 6.040867 4.858968 46 H 6.418153 7.396986 7.259359 6.092518 4.865236 47 H 6.812543 7.961426 8.093351 7.110578 5.799035 48 H 7.820030 8.912544 8.891832 7.767241 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009754 7.080832 33 H 3.016662 3.475630 3.844171 3.842937 3.421601 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273457 9.077555 10.450609 11.100101 10.459774 38 H 9.979036 10.546951 11.932396 12.768471 12.311805 39 H 8.082387 8.108489 9.392270 10.531062 10.517865 40 H 5.845010 6.075985 7.420121 8.429789 8.270153 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948038 4.905846 0.000000 35 H 2.820245 7.100360 4.729301 3.486570 0.000000 36 H 7.826260 8.696706 8.495386 5.183620 5.218129 37 H 9.080049 8.276712 9.182695 5.566879 6.814258 38 H 10.967376 8.990370 10.795893 6.949324 8.936983 39 H 9.379700 7.271997 9.393607 4.964562 8.061606 40 H 7.076881 6.391840 7.492043 2.708570 5.603824 41 H 3.371056 5.069985 4.050942 3.173843 4.530286 42 H 3.392062 7.770680 4.605265 6.933631 6.069755 43 H 2.137511 7.887329 3.957578 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638413 2.573028 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262054 7.297026 6.143954 2.625832 3.063587 47 H 4.436293 8.521726 6.748870 3.875792 2.519325 48 H 3.083324 7.767557 5.618451 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325199 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738294 10.001011 7.256679 5.387771 42 H 11.086180 12.184646 13.839246 11.506444 9.451095 43 H 9.709749 11.110128 13.067605 11.484889 9.192060 44 H 5.972026 7.013530 8.967417 8.253060 6.073538 45 H 4.766384 5.423598 7.242308 6.626325 4.570930 46 H 5.816778 6.864184 8.428453 6.312132 3.970640 47 H 5.434120 7.013603 8.902061 7.516046 5.117412 48 H 6.732826 8.113099 9.909842 8.021482 5.636992 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501836 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759945 4.396382 47 H 4.917931 6.929747 6.018899 4.919118 4.841878 48 H 3.562173 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738106 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0752713963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0208830276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000032 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2355 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3270 2987. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000225 -0.000003296 -0.000002154 2 9 -0.000000385 -0.000001561 -0.000000934 3 9 0.000002394 0.000003131 0.000001459 4 8 0.000000652 0.000000854 0.000000386 5 7 -0.000001984 0.000000730 0.000001023 6 7 -0.000002533 0.000001577 0.000001411 7 7 -0.000002812 0.000002514 0.000002231 8 7 0.000000463 -0.000001049 -0.000000629 9 7 -0.000000007 0.000001672 0.000001178 10 6 -0.000002895 0.000002274 0.000002494 11 6 -0.000002695 0.000001176 0.000001677 12 6 -0.000001481 -0.000000420 0.000000117 13 6 0.000000298 0.000000037 -0.000000184 14 6 0.000000812 -0.000001380 -0.000001060 15 6 0.000002546 -0.000001054 -0.000001306 16 6 0.000000310 -0.000001682 -0.000001354 17 6 -0.000000398 -0.000002888 -0.000001822 18 6 -0.000000026 -0.000001640 -0.000000998 19 6 -0.000000085 0.000001115 0.000000737 20 6 -0.000000056 -0.000000939 -0.000000487 21 6 -0.000000865 -0.000001368 -0.000000941 22 6 -0.000000868 -0.000000723 -0.000000295 23 6 -0.000000119 0.000000471 0.000000332 24 6 0.000000746 0.000000930 0.000000354 25 6 0.000000600 0.000000292 0.000000064 26 6 0.000000638 0.000000361 0.000000042 27 6 0.000001291 0.000001590 0.000000711 28 6 0.000001717 0.000001879 0.000001064 29 6 0.000001373 0.000001263 0.000000407 30 6 0.000000559 0.000000072 -0.000000138 31 6 0.000000215 -0.000000433 -0.000000083 32 1 -0.000003161 0.000003224 0.000002912 33 1 -0.000002360 0.000000912 0.000001154 34 1 0.000000570 0.000000499 0.000000233 35 1 0.000000397 -0.000002011 -0.000001456 36 1 -0.000000781 -0.000003563 -0.000002196 37 1 -0.000001480 -0.000002299 -0.000001171 38 1 -0.000001474 -0.000001118 -0.000000366 39 1 0.000001369 0.000001824 0.000000908 40 1 0.000001357 0.000000632 0.000000090 41 1 0.000001586 0.000002175 0.000000986 42 1 0.000001607 0.000001615 0.000000635 43 1 0.000000272 -0.000000544 -0.000000477 44 1 -0.000001929 -0.000001037 -0.000000273 45 1 -0.000001828 -0.000000705 -0.000000037 46 1 0.000002900 -0.000000335 -0.000000964 47 1 0.000002931 -0.000001947 -0.000002027 48 1 0.000002845 -0.000000826 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000050 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-1.37D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.43860007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 -0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.628763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979333 6.700011 2 9 0 -2.025399 10.793235 2.825096 3 9 0 2.451670 9.492859 0.044065 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086022 11.149275 5.102097 6 7 0 2.097038 10.862106 5.947821 7 7 0 2.723929 12.460362 4.473074 8 7 0 -0.528070 7.361683 6.474254 9 7 0 3.815126 4.275761 11.919164 10 6 0 3.051924 11.675309 5.531697 11 6 0 1.478424 12.094214 4.228386 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086174 9.166722 4.198455 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442896 16 6 0 -1.517968 7.870657 5.795367 17 6 0 -2.201398 7.295545 8.057923 18 6 0 -0.887282 7.037197 7.762374 19 6 0 3.017751 4.747225 11.215794 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088970 6.423707 10.051639 22 6 0 0.858295 5.861485 10.892577 23 6 0 2.036641 5.325517 10.352124 24 6 0 2.254652 5.360320 8.967732 25 6 0 1.298015 5.921777 8.135587 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331180 2.025186 28 6 0 1.340235 9.811711 0.731406 29 6 0 0.380228 10.610025 0.125278 30 6 0 -0.763063 10.931695 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018656 11.706864 6.015554 33 1 0 0.832309 12.479279 3.452398 34 1 0 0.863561 7.954276 5.347327 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739350 7.102435 8.975450 37 1 0 -0.985510 6.858430 10.482487 38 1 0 0.698651 5.841864 11.965734 39 1 0 3.168194 4.945527 8.554072 40 1 0 1.458385 5.944534 7.063049 41 1 0 1.968576 8.716732 2.471411 42 1 0 0.527759 10.969068 -0.887536 43 1 0 -1.546210 11.552203 0.428221 44 1 0 -0.971802 11.058745 4.865904 45 1 0 -0.284882 10.075109 6.172403 46 1 0 -0.491640 6.482794 3.646399 47 1 0 -2.267369 6.486082 3.597056 48 1 0 -1.343687 7.408176 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793552 0.000000 5 N 5.409644 3.872007 5.494761 2.820819 0.000000 6 N 5.900386 5.172102 6.070826 3.049359 1.349025 7 N 7.599718 5.296344 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339811 9 N 9.345938 12.621065 13.042052 8.930290 10.058112 10 C 7.183439 5.820906 5.936118 3.981186 2.079912 11 C 6.562094 3.992311 5.022231 3.733600 1.345459 12 C 4.052528 3.007924 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474091 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033850 5.280169 19 C 8.185550 11.506146 12.151091 7.896967 9.060635 20 C 3.980606 7.581417 9.433486 4.692535 5.971655 21 C 4.701471 8.664033 10.771541 6.005364 6.943311 22 C 6.076017 9.885449 11.550582 6.884260 7.844886 23 C 6.760732 10.151466 11.126324 6.686703 7.898267 24 C 6.290505 9.250263 9.836083 5.538527 7.058387 25 C 4.973171 7.935836 8.919433 4.408855 6.047622 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845135 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558654 4.701455 3.121802 33 H 6.741807 3.376795 4.812252 4.220651 2.134195 34 H 4.089755 4.771522 5.745774 0.977842 3.212109 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603324 6.008387 6.783307 37 H 4.427794 8.671776 11.301110 6.508267 7.186877 38 H 6.778390 10.746524 12.590831 7.903388 8.684940 39 H 7.116039 9.694857 9.675322 5.733494 7.398518 40 H 4.910516 7.321673 7.927381 3.573667 5.574345 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362232 2.559426 4.513481 5.764925 5.379230 44 H 4.116290 2.312025 6.117377 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223230 4.648318 5.540792 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369987 0.000000 9 N 9.054762 11.118572 7.617960 0.000000 10 C 1.321463 1.358149 5.684376 9.804873 0.000000 11 C 2.203912 1.321067 5.609527 11.213227 2.085665 12 C 2.427737 3.594304 3.341577 9.958141 3.464169 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594967 5.837581 2.467947 10.021575 5.686648 15 C 5.701329 6.828676 3.158158 10.330162 6.702248 16 C 4.694707 6.388077 1.303779 8.880656 5.952210 17 C 5.970715 7.986571 2.304866 7.760595 7.291196 18 C 5.179643 7.298702 1.376074 6.856900 6.481153 19 C 8.123486 10.249052 6.472282 1.163106 8.961500 20 C 5.543221 7.773820 2.454793 5.390105 6.759350 21 C 6.428013 8.687576 3.724284 4.831489 7.607524 22 C 7.140820 9.393390 4.867667 3.508739 8.206802 23 C 7.074981 9.270469 5.075588 2.592414 8.036615 24 C 6.278085 8.416220 4.238682 3.510313 7.233330 25 C 5.461832 7.628913 2.857961 4.833288 6.554355 26 C 3.973123 4.237705 4.397290 11.261236 4.555879 27 C 4.306024 4.256420 5.162085 11.415143 4.607962 28 C 5.374669 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274468 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757731 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305848 9.492910 1.081520 33 H 3.231397 2.149503 6.096887 12.160635 3.145877 34 H 3.215203 4.952786 1.886204 8.089020 4.320765 35 H 5.083466 6.093353 3.317979 10.926395 6.121088 36 H 6.833178 8.878411 3.348575 7.721185 8.143063 37 H 6.789310 9.014134 4.065520 5.637404 8.000845 38 H 7.960753 10.200304 5.828468 3.488161 8.997989 39 H 6.553307 8.562982 4.881170 3.491554 7.378228 40 H 5.082728 7.124997 2.510178 5.649857 6.142165 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013999 5.981912 8.265830 14.819538 6.933739 43 H 6.649471 5.951443 7.426411 14.619586 6.870476 44 H 3.259907 3.972061 4.056101 10.893669 4.124779 45 H 2.518600 4.198820 2.740973 9.136070 3.755718 46 H 5.583562 6.837733 2.961510 9.584251 6.563033 47 H 6.612392 7.834059 3.474206 10.542284 7.678918 48 H 6.031909 6.810615 4.159310 11.274607 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607500 4.329347 4.228258 3.662574 4.347081 19 C 10.255322 8.881934 8.854904 8.891194 9.230871 20 C 7.302615 5.296234 5.227620 4.916969 5.465818 21 C 8.277781 6.320288 6.464047 6.130406 6.765718 22 C 9.145650 7.396419 7.525149 7.324776 7.873890 23 C 9.144782 7.595417 7.558362 7.516198 7.905338 24 C 8.270989 6.769346 6.535607 6.570654 6.833225 25 C 7.307376 5.578867 5.286459 5.210647 5.525597 26 C 3.187489 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700326 29 C 4.499372 5.047045 4.346427 5.135894 5.141435 30 C 4.216910 4.365985 3.844299 4.425988 4.669974 31 C 3.567982 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517563 4.804601 5.818228 34 H 4.332340 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684894 5.841259 4.953399 5.698797 37 H 8.520457 6.464980 6.754708 6.299430 7.054218 38 H 9.978300 8.251537 8.485354 8.259162 8.860081 39 H 8.524706 7.239016 6.883371 7.046535 7.167078 40 H 6.771579 5.112225 4.579744 4.582269 4.737709 41 H 3.838567 3.799112 2.721611 3.875426 3.839135 42 H 5.323757 6.092044 5.430716 6.189910 6.113292 43 H 4.887069 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209226 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411023 7.713872 32 H 6.739374 7.894306 6.994669 8.745335 7.059646 33 H 5.679147 7.568708 7.151863 11.172785 7.997376 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508520 8.761322 8.637665 13.546556 9.826081 44 H 3.365428 5.085525 4.956766 9.801679 6.065375 45 H 2.553872 3.867065 3.481351 8.045466 4.411937 46 H 2.756371 4.800561 4.171948 8.521957 5.053759 47 H 2.703927 4.534194 4.422470 9.434049 5.598219 48 H 3.435145 5.727666 5.398548 10.192754 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954983 7.855407 6.654589 27 C 8.633058 9.528051 9.278424 8.067617 6.997953 28 C 10.019379 10.912651 10.638098 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452839 9.326685 30 C 10.267802 11.365241 11.381501 10.296982 9.078119 31 C 8.911557 10.035388 10.113936 9.080411 7.826873 32 H 7.815006 8.242675 7.965916 7.218426 6.735255 33 H 9.003816 9.957517 10.011641 9.117102 8.071554 34 H 5.037907 5.927022 5.773602 4.665948 3.477671 35 H 6.797526 8.063911 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579663 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151899 12.251216 11.212011 9.959658 44 H 7.011050 8.165877 8.486415 7.727033 6.498564 45 H 5.331003 6.429738 6.739300 6.040889 4.858994 46 H 6.418157 7.396989 7.259356 6.092508 4.865225 47 H 6.812559 7.961440 8.093353 7.110568 5.799023 48 H 7.820032 8.912544 8.891828 7.767234 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219949 7.009748 7.080829 33 H 3.016671 3.475639 3.844179 3.842944 3.421608 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077523 10.450577 11.100067 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082412 8.108517 9.392299 10.531090 10.517890 40 H 5.845044 6.076022 7.420156 8.429821 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898437 4.950038 4.022314 45 H 3.452969 4.466229 5.684614 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207453 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974852 4.161635 0.000000 34 H 4.429262 4.948036 4.905852 0.000000 35 H 2.820244 7.100361 4.729305 3.486571 0.000000 36 H 7.826256 8.696689 8.495370 5.183616 5.218130 37 H 9.080014 8.276623 9.182623 5.566849 6.814244 38 H 10.967349 8.990289 10.795834 6.949301 8.936973 39 H 9.379724 7.272073 9.393661 4.964586 8.061613 40 H 7.076911 6.391923 7.492107 2.708612 5.603833 41 H 3.371056 5.069977 4.050950 3.173845 4.530288 42 H 3.392062 7.770673 4.605271 6.933632 6.069756 43 H 2.137511 7.887328 3.957583 6.553600 4.570694 44 H 2.790849 5.162018 2.696430 3.638414 2.573029 45 H 4.093713 4.605178 3.798233 2.549040 3.051991 46 H 4.262058 7.297025 6.143966 2.625831 3.063587 47 H 4.436293 8.521725 6.748877 3.875792 2.519324 48 H 3.083327 7.767554 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738264 10.000987 7.256710 5.387812 42 H 11.086179 12.184612 13.839219 11.506472 9.451127 43 H 9.709745 11.110093 13.067577 11.484913 9.192088 44 H 5.972017 7.013476 8.967376 8.253096 6.073583 45 H 4.766370 5.423535 7.242264 6.626364 4.570983 46 H 5.816782 6.864191 8.428459 6.312118 3.970619 47 H 5.434131 7.013628 8.902082 7.516027 5.117384 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919118 4.841877 48 H 3.562176 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757409187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213525346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000035 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3118 1494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000292 -0.000003262 -0.000002072 2 9 -0.000000542 -0.000001502 -0.000000896 3 9 0.000002377 0.000003116 0.000001514 4 8 0.000000715 0.000000858 0.000000425 5 7 -0.000002210 0.000000786 0.000001124 6 7 -0.000002356 0.000001401 0.000001633 7 7 -0.000003040 0.000002317 0.000002338 8 7 0.000000436 -0.000000970 -0.000000930 9 7 -0.000000086 0.000001684 0.000001116 10 6 -0.000002877 0.000002510 0.000002304 11 6 -0.000002399 0.000001333 0.000001324 12 6 -0.000001466 -0.000000229 0.000000174 13 6 0.000000061 -0.000000230 -0.000000049 14 6 0.000000888 -0.000001217 -0.000001128 15 6 0.000002449 -0.000001121 -0.000001399 16 6 0.000000459 -0.000001803 -0.000001181 17 6 -0.000000510 -0.000002857 -0.000001765 18 6 -0.000000078 -0.000001591 -0.000001114 19 6 -0.000000089 0.000001170 0.000000740 20 6 -0.000000062 -0.000000905 -0.000000694 21 6 -0.000000873 -0.000001451 -0.000000549 22 6 -0.000000883 -0.000000762 -0.000000261 23 6 0.000000042 0.000000373 0.000000309 24 6 0.000000750 0.000000945 0.000000531 25 6 0.000000828 0.000000264 -0.000000073 26 6 0.000000615 0.000000337 0.000000104 27 6 0.000001329 0.000001515 0.000000727 28 6 0.000001659 0.000002041 0.000000737 29 6 0.000001287 0.000001218 0.000000572 30 6 0.000000615 0.000000027 -0.000000081 31 6 0.000000338 -0.000000339 -0.000000523 32 1 -0.000003216 0.000003173 0.000002944 33 1 -0.000002335 0.000000900 0.000001217 34 1 0.000000597 0.000000523 0.000000118 35 1 0.000000446 -0.000002042 -0.000001445 36 1 -0.000000885 -0.000003546 -0.000002154 37 1 -0.000001537 -0.000002330 -0.000001161 38 1 -0.000001502 -0.000001138 -0.000000399 39 1 0.000001352 0.000001877 0.000000893 40 1 0.000001363 0.000000656 0.000000108 41 1 0.000001657 0.000002114 0.000001058 42 1 0.000001620 0.000001587 0.000000687 43 1 0.000000318 -0.000000579 -0.000000430 44 1 -0.000001915 -0.000001062 -0.000000146 45 1 -0.000001827 -0.000000726 -0.000000031 46 1 0.000002956 -0.000000337 -0.000000943 47 1 0.000002977 -0.000001903 -0.000002013 48 1 0.000002847 -0.000000823 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000040 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= -1.18D-11 DEPred=-1.63D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.36804772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000018 0.000004 NO Predicted change in Energy=-7.545111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979336 6.700015 2 9 0 -2.025396 10.793241 2.825096 3 9 0 2.451663 9.492843 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149279 5.102093 6 7 0 2.097043 10.862112 5.947818 7 7 0 2.723937 12.460357 4.473062 8 7 0 -0.528070 7.361689 6.474258 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051930 11.675311 5.531689 11 6 0 1.478432 12.094211 4.228376 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086173 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367630 15 6 0 -1.372945 7.095182 3.442901 16 6 0 -1.517967 7.870664 5.795372 17 6 0 -2.201399 7.295546 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088986 6.423674 10.051639 22 6 0 0.858279 5.861451 10.892576 23 6 0 2.036641 5.325515 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298030 5.921808 8.135593 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331174 2.025184 28 6 0 1.340230 9.811700 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904334 10.449555 2.143189 32 1 0 4.018663 11.706866 6.015546 33 1 0 0.832317 12.479273 3.452385 34 1 0 0.863561 7.954280 5.347329 35 1 0 -2.244386 8.950301 4.120633 36 1 0 -2.739353 7.102434 8.975452 37 1 0 -0.985539 6.858371 10.482487 38 1 0 0.698622 5.841804 11.965730 39 1 0 3.168221 4.945582 8.554078 40 1 0 1.458412 5.944588 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969055 -0.887541 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971798 11.058751 4.865907 45 1 0 -0.284875 10.075115 6.172403 46 1 0 -0.491644 6.482800 3.646401 47 1 0 -2.267373 6.486089 3.597064 48 1 0 -1.343695 7.408181 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494764 2.820819 0.000000 6 N 5.900392 5.172102 6.070832 3.049362 1.349025 7 N 7.599724 5.296341 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058118 10 C 7.183446 5.820905 5.936123 3.981186 2.079912 11 C 6.562100 3.992309 5.022230 3.733596 1.345459 12 C 4.052534 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307131 8.760774 4.033853 5.280177 19 C 8.185551 11.506150 12.151091 7.896969 9.060641 20 C 3.980607 7.581422 9.433486 4.692538 5.971663 21 C 4.701471 8.664048 10.771552 6.005378 6.943342 22 C 6.076017 9.885462 11.550592 6.884272 7.844914 23 C 6.760733 10.151470 11.126324 6.686705 7.898274 24 C 6.290507 9.250258 9.836071 5.538518 7.058371 25 C 4.973173 7.935830 8.919420 4.408843 6.047604 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845136 3.620721 2.354894 4.943828 5.055461 30 C 6.921914 2.347262 3.613300 4.794861 4.640919 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972927 6.895240 6.558660 4.701456 3.121802 33 H 6.741814 3.376791 4.812247 4.220645 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212110 35 H 2.856714 2.263360 6.242249 3.360396 4.109795 36 H 2.452021 7.208236 10.603323 6.008390 6.783317 37 H 4.427794 8.671802 11.301130 6.508289 7.186926 38 H 6.778389 10.746544 12.590848 7.903405 8.684980 39 H 7.116041 9.694845 9.675301 5.733476 7.398485 40 H 4.910520 7.321657 7.927356 3.573639 5.574302 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362235 2.559426 4.513481 5.764925 5.379230 44 H 4.116295 2.312028 6.117382 3.363946 2.073313 45 H 3.467061 3.840519 6.736785 2.723479 2.044203 46 H 4.223229 4.648317 5.540783 2.597672 5.136547 47 H 3.519786 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054770 11.118580 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804882 0.000000 11 C 2.203912 1.321067 5.609527 11.213233 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338218 2.938146 9.937356 4.232989 14 C 4.594969 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330163 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970725 7.986580 2.304866 7.760597 7.291206 18 C 5.179651 7.298709 1.376074 6.856901 6.481161 19 C 8.123494 10.249059 6.472283 1.163106 8.961508 20 C 5.543230 7.773828 2.454793 5.390106 6.759359 21 C 6.428048 8.687612 3.724288 4.831489 7.607561 22 C 7.140852 9.393423 4.867670 3.508739 8.206837 23 C 7.074989 9.270476 5.075589 2.592414 8.036624 24 C 6.278067 8.416199 4.238681 3.510314 7.233310 25 C 5.461811 7.628890 2.857959 4.833288 6.554332 26 C 3.973126 4.237703 4.397291 11.261239 4.555880 27 C 4.306029 4.256418 5.162084 11.415145 4.607965 28 C 5.374674 4.788532 6.517169 12.725478 5.426390 29 C 6.075609 5.274467 7.189313 13.820898 6.123902 30 C 5.844864 5.255017 6.664907 13.702744 6.084064 31 C 4.863504 4.757729 5.332415 12.488346 5.351302 32 H 2.100195 2.150191 6.305851 9.492920 1.081520 33 H 3.231397 2.149503 6.096887 12.160640 3.145877 34 H 3.215206 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833189 8.878423 3.348575 7.721188 8.143075 37 H 6.789365 9.014191 4.065526 5.637403 8.000904 38 H 7.960800 10.200354 5.828472 3.488161 8.998041 39 H 6.553269 8.562939 4.881167 3.491555 7.378184 40 H 5.082681 7.124947 2.510173 5.649857 6.142114 41 H 4.087126 4.311840 4.908374 10.601511 4.392289 42 H 7.014003 5.981911 8.265830 14.819540 6.933742 43 H 6.649473 5.951441 7.426412 14.619589 6.870477 44 H 3.259906 3.972063 4.056101 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583565 6.837728 2.961511 9.584253 6.563033 47 H 6.612394 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731240 4.782363 3.914766 4.693073 18 C 6.607507 4.329353 4.228261 3.662575 4.347080 19 C 10.255328 8.881938 8.854907 8.891195 9.230872 20 C 7.302622 5.296239 5.227623 4.916970 5.465818 21 C 8.277812 6.320312 6.464061 6.130411 6.765715 22 C 9.145679 7.396439 7.525162 7.324780 7.873888 23 C 9.144788 7.595421 7.558365 7.516199 7.905339 24 C 8.270970 6.769334 6.535599 6.570653 6.833229 25 C 7.307355 5.578852 5.286449 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216907 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332338 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684901 5.841262 4.953399 5.698793 37 H 8.520509 6.465019 6.754731 6.299438 7.054214 38 H 9.978343 8.251567 8.485372 8.259168 8.860077 39 H 8.524669 7.238992 6.883355 7.046531 7.167085 40 H 6.771534 5.112192 4.579721 4.582263 4.737718 41 H 3.838564 3.799113 2.721611 3.875424 3.839131 42 H 5.323755 6.092046 5.430716 6.189908 6.113288 43 H 4.887067 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230336 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717198 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863994 8.199384 7.934066 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713875 32 H 6.739377 7.894316 6.994677 8.745344 7.059656 33 H 5.679146 7.568716 7.151869 11.172790 7.997382 34 H 2.424750 4.144303 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824652 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365428 5.085530 4.956770 9.801682 6.065378 45 H 2.553875 3.867074 3.481357 8.045469 4.411942 46 H 2.756371 4.800559 4.171948 8.521959 5.053759 47 H 2.703926 4.534187 4.422466 9.434047 5.598215 48 H 3.435145 5.727663 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855399 6.654579 27 C 8.633070 9.528062 9.278425 8.067607 6.997941 28 C 10.019391 10.912662 10.638100 9.406801 8.363915 29 C 10.783243 11.777613 11.630054 10.452830 9.326674 30 C 10.267817 11.365254 11.381504 10.296974 9.078110 31 C 8.911571 10.035401 10.113939 9.080404 7.826864 32 H 7.815046 8.242713 7.965925 7.218404 6.735231 33 H 9.003845 9.957543 10.011646 9.117084 8.071534 34 H 5.037920 5.927033 5.773605 4.665940 3.477660 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182390 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843988 12.667138 11.470235 10.367496 43 H 11.001614 12.151912 12.251219 11.212004 9.959650 44 H 7.011071 8.165895 8.486418 7.727021 6.498550 45 H 5.331029 6.429758 6.739304 6.040874 4.858977 46 H 6.418154 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093351 7.110573 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434313 6.219954 7.009751 7.080831 33 H 3.016664 3.475633 3.844173 3.842938 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273446 9.077544 10.450598 11.100090 10.459763 38 H 9.979027 10.546942 11.932387 12.768462 12.311796 39 H 8.082395 8.108498 9.392280 10.531071 10.517874 40 H 5.845022 6.075997 7.420132 8.429799 8.270163 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729302 3.486571 0.000000 36 H 7.826259 8.696701 8.495380 5.183619 5.218129 37 H 9.080038 8.276684 9.182672 5.566869 6.814254 38 H 10.967368 8.990345 10.795874 6.949316 8.936980 39 H 9.379708 7.272025 9.393626 4.964571 8.061608 40 H 7.076891 6.391870 7.492065 2.708584 5.603827 41 H 3.371056 5.069982 4.050944 3.173843 4.530287 42 H 3.392062 7.770676 4.605266 6.933631 6.069756 43 H 2.137511 7.887328 3.957579 6.553600 4.570695 44 H 2.790854 5.162017 2.696434 3.638413 2.573028 45 H 4.093715 4.605177 3.798235 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738283 10.001003 7.256689 5.387784 42 H 11.086180 12.184635 13.839237 11.506453 9.451105 43 H 9.709748 11.110117 13.067596 11.484897 9.192069 44 H 5.972023 7.013512 8.967404 8.253072 6.073553 45 H 4.766380 5.423577 7.242294 6.626338 4.570948 46 H 5.816780 6.864186 8.428455 6.312127 3.970632 47 H 5.434124 7.013611 8.902067 7.516038 5.117401 48 H 6.732828 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753983877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210100132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3502 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000237 -0.000003278 -0.000002173 2 9 -0.000000395 -0.000001561 -0.000000908 3 9 0.000002384 0.000003126 0.000001478 4 8 0.000000699 0.000000858 0.000000410 5 7 -0.000002127 0.000000734 0.000000983 6 7 -0.000002421 0.000001542 0.000001580 7 7 -0.000002909 0.000002405 0.000002316 8 7 0.000000436 -0.000001027 -0.000000661 9 7 0.000000002 0.000001662 0.000001186 10 6 -0.000002862 0.000002377 0.000002342 11 6 -0.000002509 0.000001303 0.000001583 12 6 -0.000001517 -0.000000444 0.000000087 13 6 0.000000224 -0.000000020 -0.000000153 14 6 0.000000816 -0.000001340 -0.000001049 15 6 0.000002522 -0.000001076 -0.000001320 16 6 0.000000309 -0.000001710 -0.000001328 17 6 -0.000000356 -0.000002880 -0.000001839 18 6 -0.000000026 -0.000001658 -0.000000988 19 6 -0.000000100 0.000001131 0.000000728 20 6 -0.000000074 -0.000000912 -0.000000566 21 6 -0.000000849 -0.000001393 -0.000000847 22 6 -0.000000853 -0.000000734 -0.000000296 23 6 -0.000000110 0.000000466 0.000000304 24 6 0.000000727 0.000000934 0.000000398 25 6 0.000000667 0.000000270 0.000000062 26 6 0.000000618 0.000000359 0.000000059 27 6 0.000001346 0.000001569 0.000000675 28 6 0.000001697 0.000001918 0.000001000 29 6 0.000001368 0.000001245 0.000000440 30 6 0.000000583 0.000000065 -0.000000147 31 6 0.000000177 -0.000000385 -0.000000158 32 1 -0.000003197 0.000003204 0.000002917 33 1 -0.000002363 0.000000901 0.000001179 34 1 0.000000579 0.000000481 0.000000236 35 1 0.000000408 -0.000002005 -0.000001462 36 1 -0.000000804 -0.000003558 -0.000002176 37 1 -0.000001507 -0.000002303 -0.000001170 38 1 -0.000001487 -0.000001123 -0.000000381 39 1 0.000001361 0.000001843 0.000000904 40 1 0.000001357 0.000000643 0.000000088 41 1 0.000001597 0.000002164 0.000000999 42 1 0.000001608 0.000001609 0.000000648 43 1 0.000000280 -0.000000552 -0.000000463 44 1 -0.000001939 -0.000001033 -0.000000261 45 1 -0.000001826 -0.000000722 -0.000000018 46 1 0.000002914 -0.000000339 -0.000000961 47 1 0.000002944 -0.000001934 -0.000002024 48 1 0.000002845 -0.000000819 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000034 Search for a local minimum. Step number 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= -3.00D-11 DEPred=-7.55D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.86693492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 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-0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000016 0.000004 NO Predicted change in Energy=-5.894192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086023 11.149276 5.102096 6 7 0 2.097038 10.862108 5.947820 7 7 0 2.723929 12.460362 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275759 11.919164 10 6 0 3.051924 11.675311 5.531695 11 6 0 1.478424 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747224 11.215794 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036641 5.325516 10.352124 24 6 0 2.254653 5.360323 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018656 11.706866 6.015552 33 1 0 0.832309 12.479279 3.452396 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975451 37 1 0 -0.985513 6.858424 10.482488 38 1 0 0.698648 5.841857 11.965733 39 1 0 3.168196 4.945532 8.554072 40 1 0 1.458388 5.944539 7.063049 41 1 0 1.968575 8.716731 2.471411 42 1 0 0.527758 10.969066 -0.887537 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971802 11.058746 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491639 6.482795 3.646399 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872007 5.494762 2.820820 0.000000 6 N 5.900386 5.172102 6.070827 3.049360 1.349025 7 N 7.599718 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042052 8.930290 10.058114 10 C 7.183439 5.820905 5.936119 3.981186 2.079912 11 C 6.562093 3.992310 5.022231 3.733600 1.345459 12 C 4.052528 3.007924 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942637 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151092 7.896967 9.060637 20 C 3.980606 7.581418 9.433486 4.692536 5.971657 21 C 4.701471 8.664034 10.771542 6.005366 6.943315 22 C 6.076017 9.885450 11.550583 6.884261 7.844890 23 C 6.760732 10.151466 11.126324 6.686703 7.898269 24 C 6.290505 9.250263 9.836082 5.538526 7.058387 25 C 4.973171 7.935836 8.919432 4.408853 6.047621 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558655 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671779 11.301113 6.508269 7.186883 38 H 6.778390 10.746526 12.590833 7.903389 8.684945 39 H 7.116039 9.694856 9.675320 5.733492 7.398516 40 H 4.910517 7.321671 7.927378 3.573664 5.574341 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540791 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054765 11.118576 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804877 0.000000 11 C 2.203912 1.321067 5.609527 11.213229 2.085665 12 C 2.427737 3.594304 3.341578 9.958142 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330162 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179644 7.298703 1.376074 6.856900 6.481155 19 C 8.123488 10.249055 6.472282 1.163106 8.961503 20 C 5.543223 7.773822 2.454793 5.390105 6.759352 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140825 9.393395 4.867667 3.508739 8.206807 23 C 7.074983 9.270472 5.075588 2.592414 8.036618 24 C 6.278085 8.416219 4.238682 3.510313 7.233330 25 C 5.461831 7.628912 2.857961 4.833288 6.554354 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415144 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757731 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096888 12.160637 3.145877 34 H 3.215204 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789317 9.014141 4.065521 5.637404 8.000853 38 H 7.960760 10.200311 5.828469 3.488161 8.997996 39 H 6.553305 8.562979 4.881170 3.491554 7.378226 40 H 5.082725 7.124993 2.510177 5.649857 6.142162 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819539 6.933739 43 H 6.649471 5.951442 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893670 4.124779 45 H 2.518600 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837732 2.961510 9.584251 6.563033 47 H 6.612392 7.834058 3.474205 10.542283 7.678918 48 H 6.031910 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255324 8.881935 8.854905 8.891194 9.230870 20 C 7.302616 5.296235 5.227620 4.916969 5.465818 21 C 8.277785 6.320291 6.464048 6.130407 6.765717 22 C 9.145654 7.396421 7.525151 7.324776 7.873890 23 C 9.144784 7.595418 7.558362 7.516198 7.905338 24 C 8.270988 6.769346 6.535606 6.570654 6.833225 25 C 7.307375 5.578865 5.286458 5.210647 5.525597 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520463 6.464984 6.754710 6.299431 7.054218 38 H 9.978306 8.251541 8.485356 8.259163 8.860080 39 H 8.524704 7.239014 6.883369 7.046534 7.167078 40 H 6.771575 5.112222 4.579741 4.582269 4.737709 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717198 1.402932 22 C 5.972013 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894307 6.994671 8.745338 7.059649 33 H 5.679146 7.568708 7.151864 11.172787 7.997377 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065375 45 H 2.553872 3.867065 3.481351 8.045467 4.411937 46 H 2.756371 4.800561 4.171948 8.521957 5.053759 47 H 2.703927 4.534194 4.422470 9.434048 5.598218 48 H 3.435145 5.727666 5.398547 10.192754 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406811 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911558 10.035390 10.113936 9.080411 7.826872 32 H 7.815012 8.242681 7.965919 7.218427 6.735254 33 H 9.003820 9.957521 10.011643 9.117101 8.071552 34 H 5.037909 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384375 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367506 43 H 11.001601 12.151900 12.251216 11.212011 9.959658 44 H 7.011052 8.165879 8.486416 7.727032 6.498563 45 H 5.331006 6.429740 6.739301 6.040888 4.858993 46 H 6.418157 7.396988 7.259356 6.092508 4.865226 47 H 6.812558 7.961438 8.093352 7.110568 5.799023 48 H 7.820032 8.912544 8.891828 7.767234 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009747 7.080829 33 H 3.016670 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077526 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108516 9.392297 10.531088 10.517889 40 H 5.845041 6.076019 7.420154 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429262 4.948037 4.905852 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696690 8.495370 5.183617 5.218130 37 H 9.080016 8.276631 9.182629 5.566851 6.814246 38 H 10.967351 8.990297 10.795839 6.949302 8.936974 39 H 9.379722 7.272070 9.393659 4.964585 8.061613 40 H 7.076909 6.391920 7.492104 2.708609 5.603833 41 H 3.371056 5.069978 4.050950 3.173845 4.530288 42 H 3.392062 7.770673 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256708 5.387809 42 H 11.086179 12.184614 13.839221 11.506471 9.451125 43 H 9.709745 11.110095 13.067579 11.484911 9.192086 44 H 5.972016 7.013480 8.967380 8.253094 6.073580 45 H 4.766370 5.423540 7.242267 6.626362 4.570980 46 H 5.816782 6.864191 8.428458 6.312118 3.970620 47 H 5.434131 7.013626 8.902080 7.516027 5.117385 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756925887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213042053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2771 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000265 -0.000003267 -0.000002095 2 9 -0.000000501 -0.000001513 -0.000000922 3 9 0.000002380 0.000003117 0.000001499 4 8 0.000000705 0.000000873 0.000000389 5 7 -0.000002177 0.000000809 0.000001099 6 7 -0.000002374 0.000001410 0.000001588 7 7 -0.000002998 0.000002350 0.000002308 8 7 0.000000433 -0.000000989 -0.000000879 9 7 -0.000000046 0.000001667 0.000001151 10 6 -0.000002900 0.000002474 0.000002358 11 6 -0.000002457 0.000001284 0.000001382 12 6 -0.000001476 -0.000000271 0.000000166 13 6 0.000000118 -0.000000149 -0.000000068 14 6 0.000000869 -0.000001269 -0.000001097 15 6 0.000002470 -0.000001110 -0.000001385 16 6 0.000000424 -0.000001764 -0.000001209 17 6 -0.000000486 -0.000002871 -0.000001780 18 6 -0.000000073 -0.000001589 -0.000001084 19 6 -0.000000252 0.000001256 0.000000594 20 6 -0.000000066 -0.000000907 -0.000000670 21 6 -0.000000846 -0.000001456 -0.000000574 22 6 -0.000000772 -0.000000809 -0.000000314 23 6 0.000000051 0.000000369 0.000000353 24 6 0.000000732 0.000000943 0.000000620 25 6 0.000000835 0.000000244 -0.000000027 26 6 0.000000638 0.000000335 0.000000086 27 6 0.000001315 0.000001527 0.000000733 28 6 0.000001672 0.000002004 0.000000807 29 6 0.000001302 0.000001228 0.000000535 30 6 0.000000603 0.000000036 -0.000000090 31 6 0.000000300 -0.000000351 -0.000000423 32 1 -0.000003198 0.000003182 0.000002942 33 1 -0.000002339 0.000000900 0.000001205 34 1 0.000000575 0.000000517 0.000000147 35 1 0.000000440 -0.000002038 -0.000001447 36 1 -0.000000870 -0.000003555 -0.000002155 37 1 -0.000001546 -0.000002330 -0.000001166 38 1 -0.000001517 -0.000001140 -0.000000421 39 1 0.000001337 0.000001895 0.000000890 40 1 0.000001362 0.000000669 0.000000094 41 1 0.000001639 0.000002127 0.000001045 42 1 0.000001616 0.000001592 0.000000674 43 1 0.000000309 -0.000000572 -0.000000440 44 1 -0.000001907 -0.000001060 -0.000000162 45 1 -0.000001819 -0.000000720 -0.000000032 46 1 0.000002943 -0.000000335 -0.000000947 47 1 0.000002968 -0.000001912 -0.000002016 48 1 0.000002846 -0.000000826 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001480 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 0.000000041 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= 6.96D-11 DEPred=-5.89D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.00129890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.018483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979335 6.700015 2 9 0 -2.025395 10.793244 2.825097 3 9 0 2.451659 9.492839 0.044058 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086030 11.149278 5.102093 6 7 0 2.097044 10.862112 5.947819 7 7 0 2.723941 12.460354 4.473060 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815125 4.275759 11.919165 10 6 0 3.051933 11.675309 5.531689 11 6 0 1.478436 12.094209 4.228374 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372946 7.095184 3.442902 16 6 0 -1.517967 7.870665 5.795373 17 6 0 -2.201400 7.295544 8.057925 18 6 0 -0.887283 7.037199 7.762378 19 6 0 3.017750 4.747224 11.215795 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088991 6.423665 10.051639 22 6 0 0.858275 5.861443 10.892575 23 6 0 2.036641 5.325517 10.352127 24 6 0 2.254672 5.360361 8.967739 25 6 0 1.298034 5.921818 8.135594 26 6 0 0.055862 9.646920 2.763071 27 6 0 1.196452 9.331173 2.025183 28 6 0 1.340228 9.811698 0.731401 29 6 0 0.380223 10.610014 0.125273 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018665 11.706863 6.015546 33 1 0 0.832322 12.479270 3.452383 34 1 0 0.863561 7.954281 5.347329 35 1 0 -2.244386 8.950303 4.120634 36 1 0 -2.739355 7.102432 8.975451 37 1 0 -0.985548 6.858354 10.482486 38 1 0 0.698614 5.841789 11.965729 39 1 0 3.168229 4.945600 8.554081 40 1 0 1.458420 5.944605 7.063059 41 1 0 1.968569 8.716723 2.471408 42 1 0 0.527752 10.969053 -0.887543 43 1 0 -1.546210 11.552202 0.428219 44 1 0 -0.971797 11.058753 4.865908 45 1 0 -0.284874 10.075116 6.172404 46 1 0 -0.491645 6.482801 3.646401 47 1 0 -2.267375 6.486091 3.597066 48 1 0 -1.343697 7.408183 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872006 5.494766 2.820818 0.000000 6 N 5.900394 5.172102 6.070836 3.049363 1.349025 7 N 7.599727 5.296341 5.338197 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042053 8.930293 10.058117 10 C 7.183448 5.820905 5.936126 3.981185 2.079912 11 C 6.562103 3.992308 5.022230 3.733594 1.345459 12 C 4.052536 3.007925 5.791909 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805657 5.650531 2.942637 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296616 9.523714 4.946850 5.864760 18 C 2.542175 6.307132 8.760775 4.033853 5.280178 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581422 9.433486 4.692539 5.971663 21 C 4.701471 8.664051 10.771556 6.005381 6.943349 22 C 6.076017 9.885465 11.550595 6.884275 7.844920 23 C 6.760733 10.151470 11.126325 6.686706 7.898273 24 C 6.290507 9.250256 9.836069 5.538515 7.058364 25 C 4.973173 7.935827 8.919417 4.408840 6.047596 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921915 2.347262 3.613300 4.794861 4.640920 31 C 5.589405 1.356428 4.072390 3.682822 3.634043 32 H 7.972929 6.895240 6.558665 4.701455 3.121802 33 H 6.741817 3.376791 4.812246 4.220642 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208237 10.603323 6.008391 6.783320 37 H 4.427793 8.671807 11.301137 6.508295 7.186939 38 H 6.778389 10.746547 12.590853 7.903409 8.684989 39 H 7.116042 9.694840 9.675296 5.733471 7.398473 40 H 4.910522 7.321652 7.927349 3.573631 5.574288 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116297 2.312028 6.117383 3.363946 2.073313 45 H 3.467064 3.840519 6.736786 2.723478 2.044203 46 H 4.223227 4.648317 5.540780 2.597672 5.136546 47 H 3.519783 4.382472 6.628249 3.930017 5.937655 48 H 4.645529 3.479584 4.927677 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701333 6.828672 3.158159 10.330164 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970727 7.986582 2.304866 7.760596 7.291208 18 C 5.179652 7.298709 1.376074 6.856900 6.481162 19 C 8.123492 10.249057 6.472283 1.163106 8.961506 20 C 5.543230 7.773828 2.454793 5.390105 6.759359 21 C 6.428055 8.687619 3.724289 4.831488 7.607569 22 C 7.140858 9.393429 4.867670 3.508739 8.206843 23 C 7.074988 9.270475 5.075589 2.592414 8.036622 24 C 6.278059 8.416189 4.238680 3.510313 7.233300 25 C 5.461802 7.628880 2.857958 4.833288 6.554322 26 C 3.973127 4.237702 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788534 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757729 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833191 8.878426 3.348575 7.721188 8.143077 37 H 6.789378 9.014206 4.065528 5.637402 8.000918 38 H 7.960810 10.200365 5.828473 3.488160 8.998052 39 H 6.553255 8.562922 4.881166 3.491555 7.378167 40 H 5.082664 7.124929 2.510171 5.649856 6.142096 41 H 4.087129 4.311840 4.908374 10.601511 4.392291 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951442 7.426412 14.619589 6.870478 44 H 3.259905 3.972064 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583565 6.837726 2.961512 9.584255 6.563032 47 H 6.612394 7.834055 3.474205 10.542282 7.678918 48 H 6.031914 6.810611 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157781 4.731242 4.782364 3.914766 4.693072 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230873 20 C 7.302622 5.296240 5.227623 4.916970 5.465818 21 C 8.277820 6.320317 6.464065 6.130412 6.765714 22 C 9.145684 7.396444 7.525165 7.324781 7.873887 23 C 9.144787 7.595421 7.558365 7.516199 7.905340 24 C 8.270962 6.769329 6.535596 6.570652 6.833231 25 C 7.307347 5.578846 5.286446 5.210644 5.525603 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499371 5.047048 4.346427 5.135892 5.141429 30 C 4.216908 4.365987 3.844300 4.425988 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590126 7.546891 33 H 1.080694 2.850101 3.517557 4.804596 5.818220 34 H 4.332336 2.655349 1.921439 2.481888 3.060532 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684904 5.841263 4.953399 5.698792 37 H 8.520522 6.465029 6.754737 6.299441 7.054212 38 H 9.978353 8.251574 8.485377 8.259169 8.860076 39 H 8.524655 7.238984 6.883350 7.046529 7.167087 40 H 6.771519 5.112181 4.579714 4.582262 4.737722 41 H 3.838564 3.799114 2.721611 3.875423 3.839130 42 H 5.323756 6.092047 5.430716 6.189908 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718162 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863993 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739376 7.894318 6.994678 8.745341 7.059655 33 H 5.679147 7.568719 7.151870 11.172789 7.997382 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572077 43 H 6.508521 8.761326 8.637669 13.546559 9.826084 44 H 3.365429 5.085532 4.956771 9.801681 6.065379 45 H 2.553875 3.867077 3.481358 8.045468 4.411942 46 H 2.756371 4.800558 4.171948 8.521961 5.053760 47 H 2.703925 4.534185 4.422465 9.434047 5.598214 48 H 3.435145 5.727662 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954986 7.855396 6.654576 27 C 8.633073 9.528066 9.278426 8.067605 6.997938 28 C 10.019395 10.912665 10.638100 9.406799 8.363912 29 C 10.783247 11.777617 11.630054 10.452827 9.326672 30 C 10.267820 11.365257 11.381504 10.296972 9.078108 31 C 8.911574 10.035404 10.113939 9.080402 7.826861 32 H 7.815054 8.242719 7.965923 7.218393 6.735220 33 H 9.003852 9.957549 10.011645 9.117077 8.071527 34 H 5.037923 5.927036 5.773605 4.665938 3.477657 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939955 4.261262 5.278522 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182393 8.961107 8.579664 7.317740 6.351701 42 H 11.861982 12.843991 12.667139 11.470233 10.367493 43 H 11.001617 12.151915 12.251219 11.212002 9.959648 44 H 7.011076 8.165899 8.486418 7.727016 6.498545 45 H 5.331035 6.429763 6.739303 6.040869 4.858971 46 H 6.418154 7.396987 7.259359 6.092517 4.865235 47 H 6.812545 7.961428 8.093351 7.110576 5.799033 48 H 7.820031 8.912544 8.891831 7.767240 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009754 7.080833 33 H 3.016662 3.475631 3.844172 3.842938 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273452 9.077551 10.450604 11.100096 10.459769 38 H 9.979032 10.546947 11.932392 12.768467 12.311801 39 H 8.082391 8.108493 9.392275 10.531066 10.517869 40 H 5.845015 6.075990 7.420126 8.429794 8.270157 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330418 3.686630 4.789002 5.494759 5.261224 47 H 4.010463 4.750095 5.682121 6.005819 5.437564 48 H 2.665609 3.207449 3.968768 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948037 4.905846 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826260 8.696704 8.495384 5.183620 5.218129 37 H 9.080044 8.276699 9.182685 5.566875 6.814256 38 H 10.967372 8.990357 10.795884 6.949320 8.936981 39 H 9.379704 7.272006 9.393614 4.964566 8.061607 40 H 7.076886 6.391851 7.492051 2.708576 5.603825 41 H 3.371056 5.069985 4.050942 3.173843 4.530286 42 H 3.392062 7.770680 4.605266 6.933631 6.069755 43 H 2.137511 7.887330 3.957579 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638413 2.573028 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262054 7.297025 6.143955 2.625831 3.063587 47 H 4.436293 8.521726 6.748871 3.875791 2.519325 48 H 3.083324 7.767557 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256683 5.387777 42 H 11.086180 12.184641 13.839242 11.506448 9.451100 43 H 9.709749 11.110123 13.067601 11.484892 9.192064 44 H 5.972025 7.013522 8.967410 8.253064 6.073544 45 H 4.766383 5.423589 7.242301 6.626329 4.570937 46 H 5.816779 6.864185 8.428454 6.312130 3.970637 47 H 5.434121 7.013606 8.902064 7.516043 5.117408 48 H 6.732827 8.113099 9.909842 8.021481 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501836 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459278 6.096526 4.759945 4.396382 47 H 4.917931 6.929747 6.018900 4.919118 4.841878 48 H 3.562173 5.192644 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753819973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209936264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2208 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000227 -0.000003298 -0.000002146 2 9 -0.000000408 -0.000001557 -0.000000902 3 9 0.000002385 0.000003128 0.000001476 4 8 0.000000689 0.000000839 0.000000396 5 7 -0.000002134 0.000000712 0.000000958 6 7 -0.000002409 0.000001547 0.000001584 7 7 -0.000002899 0.000002391 0.000002323 8 7 0.000000463 -0.000001012 -0.000000705 9 7 -0.000000076 0.000001709 0.000001117 10 6 -0.000002867 0.000002391 0.000002328 11 6 -0.000002478 0.000001336 0.000001627 12 6 -0.000001542 -0.000000489 0.000000095 13 6 0.000000266 -0.000000016 -0.000000150 14 6 0.000000803 -0.000001366 -0.000001056 15 6 0.000002540 -0.000001046 -0.000001297 16 6 0.000000340 -0.000001712 -0.000001311 17 6 -0.000000473 -0.000002849 -0.000001818 18 6 -0.000000032 -0.000001640 -0.000001062 19 6 0.000000106 0.000001005 0.000000908 20 6 -0.000000051 -0.000000938 -0.000000507 21 6 -0.000000907 -0.000001360 -0.000000854 22 6 -0.000000917 -0.000000708 -0.000000268 23 6 -0.000000144 0.000000485 0.000000300 24 6 0.000000748 0.000000939 0.000000299 25 6 0.000000663 0.000000274 -0.000000003 26 6 0.000000567 0.000000379 0.000000092 27 6 0.000001367 0.000001569 0.000000658 28 6 0.000001683 0.000001930 0.000000989 29 6 0.000001347 0.000001254 0.000000456 30 6 0.000000615 0.000000050 -0.000000155 31 6 0.000000203 -0.000000384 -0.000000188 32 1 -0.000003203 0.000003207 0.000002910 33 1 -0.000002377 0.000000897 0.000001164 34 1 0.000000585 0.000000484 0.000000248 35 1 0.000000395 -0.000002003 -0.000001462 36 1 -0.000000786 -0.000003564 -0.000002177 37 1 -0.000001494 -0.000002299 -0.000001175 38 1 -0.000001482 -0.000001123 -0.000000349 39 1 0.000001383 0.000001825 0.000000901 40 1 0.000001349 0.000000643 0.000000092 41 1 0.000001606 0.000002156 0.000001007 42 1 0.000001606 0.000001604 0.000000661 43 1 0.000000286 -0.000000557 -0.000000461 44 1 -0.000001945 -0.000001018 -0.000000281 45 1 -0.000001831 -0.000000713 -0.000000008 46 1 0.000002907 -0.000000339 -0.000000964 47 1 0.000002936 -0.000001942 -0.000002027 48 1 0.000002845 -0.000000822 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001479 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 0.000000039 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= -4.77D-11 DEPred=-1.02D-11 R= 4.69D+00 Trust test= 4.69D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.80799300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 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2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 -0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 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0.00000 0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000021 0.000004 NO Predicted change in Energy=-9.755258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793236 2.825096 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086023 11.149276 5.102096 6 7 0 2.097039 10.862108 5.947820 7 7 0 2.723929 12.460362 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275759 11.919164 10 6 0 3.051924 11.675311 5.531695 11 6 0 1.478425 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372941 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201398 7.295546 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747224 11.215794 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858293 5.861480 10.892577 23 6 0 2.036641 5.325516 10.352124 24 6 0 2.254654 5.360324 8.967732 25 6 0 1.298017 5.921781 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018657 11.706866 6.015552 33 1 0 0.832309 12.479279 3.452396 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102436 8.975451 37 1 0 -0.985514 6.858422 10.482488 38 1 0 0.698647 5.841855 11.965733 39 1 0 3.168197 4.945533 8.554072 40 1 0 1.458388 5.944541 7.063050 41 1 0 1.968575 8.716731 2.471411 42 1 0 0.527758 10.969066 -0.887537 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971802 11.058746 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491640 6.482795 3.646399 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793552 0.000000 5 N 5.409644 3.872007 5.494762 2.820820 0.000000 6 N 5.900386 5.172102 6.070827 3.049360 1.349025 7 N 7.599718 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042052 8.930290 10.058114 10 C 7.183440 5.820905 5.936119 3.981186 2.079912 11 C 6.562094 3.992310 5.022231 3.733600 1.345459 12 C 4.052528 3.007924 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942637 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946848 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060637 20 C 3.980606 7.581418 9.433486 4.692536 5.971657 21 C 4.701471 8.664035 10.771543 6.005366 6.943316 22 C 6.076017 9.885451 11.550583 6.884261 7.844891 23 C 6.760732 10.151466 11.126324 6.686703 7.898269 24 C 6.290505 9.250263 9.836082 5.538526 7.058386 25 C 4.973171 7.935835 8.919431 4.408853 6.047621 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558655 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301113 6.508270 7.186884 38 H 6.778390 10.746527 12.590834 7.903390 8.684946 39 H 7.116039 9.694856 9.675319 5.733492 7.398514 40 H 4.910517 7.321671 7.927377 3.573663 5.574340 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362232 2.559426 4.513481 5.764925 5.379229 44 H 4.116290 2.312025 6.117378 3.363946 2.073313 45 H 3.467054 3.840516 6.736784 2.723480 2.044203 46 H 4.223230 4.648317 5.540790 2.597673 5.136548 47 H 3.519792 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054764 11.118575 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804876 0.000000 11 C 2.203912 1.321067 5.609527 11.213229 2.085665 12 C 2.427737 3.594304 3.341577 9.958142 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330162 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986572 2.304866 7.760595 7.291197 18 C 5.179644 7.298703 1.376074 6.856900 6.481155 19 C 8.123488 10.249055 6.472282 1.163106 8.961503 20 C 5.543223 7.773822 2.454793 5.390105 6.759352 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074983 9.270472 5.075588 2.592414 8.036618 24 C 6.278084 8.416218 4.238682 3.510313 7.233329 25 C 5.461830 7.628911 2.857961 4.833288 6.554353 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415143 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757731 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305849 9.492913 1.081520 33 H 3.231397 2.149503 6.096888 12.160637 3.145877 34 H 3.215204 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789318 9.014143 4.065521 5.637404 8.000854 38 H 7.960761 10.200312 5.828469 3.488161 8.997998 39 H 6.553303 8.562978 4.881169 3.491554 7.378224 40 H 5.082723 7.124991 2.510177 5.649857 6.142160 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619586 6.870476 44 H 3.259907 3.972062 4.056101 10.893670 4.124779 45 H 2.518600 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837732 2.961510 9.584251 6.563033 47 H 6.612393 7.834058 3.474206 10.542283 7.678918 48 H 6.031910 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228259 3.662574 4.347081 19 C 10.255324 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465818 21 C 8.277786 6.320291 6.464049 6.130407 6.765717 22 C 9.145654 7.396422 7.525151 7.324776 7.873890 23 C 9.144784 7.595418 7.558362 7.516198 7.905338 24 C 8.270987 6.769345 6.535606 6.570654 6.833225 25 C 7.307374 5.578865 5.286458 5.210647 5.525597 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818228 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698796 37 H 8.520465 6.464985 6.754711 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524702 7.239014 6.883369 7.046534 7.167078 40 H 6.771574 5.112221 4.579741 4.582268 4.737710 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500882 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994671 8.745338 7.059649 33 H 5.679146 7.568708 7.151864 11.172787 7.997377 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637665 13.546556 9.826081 44 H 3.365428 5.085525 4.956766 9.801680 6.065376 45 H 2.553873 3.867066 3.481352 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521957 5.053759 47 H 2.703927 4.534194 4.422470 9.434048 5.598218 48 H 3.435145 5.727666 5.398547 10.192754 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997951 28 C 10.019381 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326683 30 C 10.267804 11.365243 11.381502 10.296981 9.078118 31 C 8.911559 10.035390 10.113936 9.080411 7.826871 32 H 7.815013 8.242681 7.965919 7.218426 6.735253 33 H 9.003820 9.957521 10.011643 9.117101 8.071552 34 H 5.037909 5.927024 5.773602 4.665947 3.477669 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961095 8.579663 7.317753 6.351716 42 H 11.861967 12.843978 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212010 9.959657 44 H 7.011053 8.165880 8.486416 7.727032 6.498563 45 H 5.331007 6.429741 6.739301 6.040887 4.858992 46 H 6.418157 7.396988 7.259356 6.092508 4.865226 47 H 6.812557 7.961438 8.093352 7.110568 5.799024 48 H 7.820031 8.912544 8.891828 7.767234 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009748 7.080829 33 H 3.016670 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196484 37 H 8.273426 9.077526 10.450580 11.100070 10.459743 38 H 9.979012 10.546927 11.932372 12.768446 12.311780 39 H 8.082410 8.108515 9.392297 10.531087 10.517888 40 H 5.845041 6.076018 7.420153 8.429818 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948037 4.905852 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826256 8.696691 8.495371 5.183617 5.218130 37 H 9.080017 8.276632 9.182630 5.566852 6.814246 38 H 10.967351 8.990298 10.795840 6.949303 8.936974 39 H 9.379722 7.272069 9.393657 4.964584 8.061613 40 H 7.076908 6.391918 7.492102 2.708608 5.603832 41 H 3.371056 5.069978 4.050950 3.173845 4.530288 42 H 3.392062 7.770673 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143965 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256707 5.387808 42 H 11.086179 12.184615 13.839221 11.506470 9.451124 43 H 9.709745 11.110096 13.067579 11.484910 9.192085 44 H 5.972017 7.013481 8.967380 8.253093 6.073579 45 H 4.766371 5.423541 7.242268 6.626361 4.570979 46 H 5.816782 6.864190 8.428458 6.312118 3.970620 47 H 5.434131 7.013625 8.902079 7.516028 5.117386 48 H 6.732832 8.113101 9.909844 8.021473 5.636982 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756828107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212944280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2837 2430. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000344 -0.000003242 -0.000002110 2 9 -0.000000525 -0.000001506 -0.000000906 3 9 0.000002394 0.000003111 0.000001496 4 8 0.000000682 0.000000875 0.000000427 5 7 -0.000002094 0.000000769 0.000001182 6 7 -0.000002445 0.000001446 0.000001507 7 7 -0.000002941 0.000002413 0.000002288 8 7 0.000000319 -0.000000965 -0.000000877 9 7 -0.000000116 0.000001707 0.000001088 10 6 -0.000002919 0.000002411 0.000002408 11 6 -0.000002552 0.000001232 0.000001371 12 6 -0.000001436 -0.000000223 0.000000184 13 6 0.000000100 -0.000000171 -0.000000069 14 6 0.000000861 -0.000001245 -0.000001107 15 6 0.000002469 -0.000001113 -0.000001385 16 6 0.000000600 -0.000001844 -0.000001117 17 6 -0.000000506 -0.000002881 -0.000001734 18 6 0.000000022 -0.000001554 -0.000001265 19 6 -0.000000038 0.000001132 0.000000786 20 6 -0.000000070 -0.000000913 -0.000000664 21 6 -0.000000862 -0.000001455 -0.000000561 22 6 -0.000000838 -0.000000782 -0.000000284 23 6 -0.000000028 0.000000416 0.000000261 24 6 0.000000730 0.000000954 0.000000549 25 6 0.000000828 0.000000255 -0.000000060 26 6 0.000000602 0.000000349 0.000000101 27 6 0.000001306 0.000001521 0.000000753 28 6 0.000001671 0.000002020 0.000000773 29 6 0.000001273 0.000001237 0.000000552 30 6 0.000000599 0.000000027 -0.000000063 31 6 0.000000372 -0.000000367 -0.000000488 32 1 -0.000003182 0.000003188 0.000002944 33 1 -0.000002339 0.000000912 0.000001190 34 1 0.000000583 0.000000527 0.000000115 35 1 0.000000444 -0.000002043 -0.000001449 36 1 -0.000000892 -0.000003559 -0.000002126 37 1 -0.000001550 -0.000002330 -0.000001161 38 1 -0.000001508 -0.000001145 -0.000000396 39 1 0.000001356 0.000001884 0.000000897 40 1 0.000001360 0.000000666 0.000000117 41 1 0.000001647 0.000002122 0.000001046 42 1 0.000001622 0.000001590 0.000000673 43 1 0.000000315 -0.000000576 -0.000000438 44 1 -0.000001904 -0.000001069 -0.000000154 45 1 -0.000001818 -0.000000711 -0.000000062 46 1 0.000002938 -0.000000331 -0.000000949 47 1 0.000002970 -0.000001912 -0.000002018 48 1 0.000002845 -0.000000828 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001481 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 0.000000044 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= 1.09D-11 DEPred=-9.76D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.33820648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.117555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025395 10.793245 2.825097 3 9 0 2.451659 9.492838 0.044057 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086030 11.149278 5.102093 6 7 0 2.097044 10.862110 5.947820 7 7 0 2.723943 12.460351 4.473061 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815127 4.275762 11.919166 10 6 0 3.051934 11.675306 5.531691 11 6 0 1.478438 12.094207 4.228375 12 6 0 -0.145744 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387629 8.317746 4.367631 15 6 0 -1.372948 7.095185 3.442901 16 6 0 -1.517968 7.870665 5.795373 17 6 0 -2.201401 7.295542 8.057925 18 6 0 -0.887284 7.037198 7.762377 19 6 0 3.017751 4.747227 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088992 6.423663 10.051638 22 6 0 0.858274 5.861441 10.892575 23 6 0 2.036642 5.325518 10.352127 24 6 0 2.254674 5.360365 8.967739 25 6 0 1.298036 5.921821 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196452 9.331172 2.025183 28 6 0 1.340227 9.811697 0.731400 29 6 0 0.380223 10.610014 0.125273 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018666 11.706860 6.015549 33 1 0 0.832325 12.479269 3.452382 34 1 0 0.863560 7.954281 5.347329 35 1 0 -2.244386 8.950304 4.120634 36 1 0 -2.739355 7.102430 8.975450 37 1 0 -0.985550 6.858349 10.482485 38 1 0 0.698612 5.841786 11.965729 39 1 0 3.168232 4.945606 8.554081 40 1 0 1.458423 5.944610 7.063059 41 1 0 1.968568 8.716722 2.471408 42 1 0 0.527752 10.969052 -0.887543 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284874 10.075117 6.172403 46 1 0 -0.491647 6.482802 3.646400 47 1 0 -2.267376 6.486092 3.597066 48 1 0 -1.343699 7.408184 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872007 5.494767 2.820818 0.000000 6 N 5.900395 5.172103 6.070838 3.049362 1.349025 7 N 7.599728 5.296343 5.338197 4.397072 2.190286 8 N 2.553981 5.228186 7.400545 2.733885 4.339812 9 N 9.345940 12.621069 13.042053 8.930293 10.058115 10 C 7.183449 5.820906 5.936128 3.981184 2.079912 11 C 6.562105 3.992310 5.022230 3.733592 1.345459 12 C 4.052538 3.007926 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900361 2.440818 3.830926 15 C 3.744943 3.805656 5.650531 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296617 9.523714 4.946851 5.864760 18 C 2.542175 6.307132 8.760774 4.033853 5.280177 19 C 8.185551 11.506150 12.151092 7.896969 9.060638 20 C 3.980607 7.581422 9.433486 4.692538 5.971662 21 C 4.701471 8.664052 10.771556 6.005382 6.943350 22 C 6.076017 9.885466 11.550595 6.884276 7.844920 23 C 6.760733 10.151471 11.126324 6.686706 7.898271 24 C 6.290508 9.250255 9.836068 5.538514 7.058360 25 C 4.973174 7.935827 8.919416 4.408839 6.047593 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845136 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794861 4.640921 31 C 5.589406 1.356428 4.072390 3.682822 3.634044 32 H 7.972929 6.895241 6.558667 4.701454 3.121802 33 H 6.741819 3.376793 4.812244 4.220641 2.134195 34 H 4.089756 4.771523 5.745772 0.977842 3.212108 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783321 37 H 4.427793 8.671809 11.301138 6.508296 7.186941 38 H 6.778389 10.746549 12.590854 7.903410 8.684990 39 H 7.116042 9.694839 9.675294 5.733469 7.398468 40 H 4.910522 7.321651 7.927347 3.573629 5.574283 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018297 43 H 7.362236 2.559426 4.513481 5.764924 5.379232 44 H 4.116300 2.312028 6.117383 3.363946 2.073313 45 H 3.467065 3.840518 6.736786 2.723478 2.044203 46 H 4.223227 4.648316 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628249 3.930017 5.937655 48 H 4.645528 3.479583 4.927677 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369985 0.000000 9 N 9.054765 11.118573 7.617961 0.000000 10 C 1.321463 1.358149 5.684376 9.804874 0.000000 11 C 2.203912 1.321067 5.609525 11.213228 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686648 15 C 5.701332 6.828672 3.158160 10.330166 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952211 17 C 5.970726 7.986583 2.304866 7.760597 7.291207 18 C 5.179650 7.298708 1.376074 6.856901 6.481160 19 C 8.123489 10.249052 6.472283 1.163106 8.961501 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428055 8.687619 3.724289 4.831489 7.607568 22 C 7.140857 9.393428 4.867671 3.508739 8.206841 23 C 7.074985 9.270471 5.075589 2.592414 8.036618 24 C 6.278054 8.416183 4.238680 3.510313 7.233293 25 C 5.461797 7.628875 2.857958 4.833288 6.554316 26 C 3.973128 4.237703 4.397291 11.261239 4.555882 27 C 4.306033 4.256419 5.162084 11.415145 4.607968 28 C 5.374679 4.788535 6.517169 12.725479 5.426395 29 C 6.075614 5.274470 7.189313 13.820898 6.123907 30 C 5.844867 5.255020 6.664907 13.702744 6.084068 31 C 4.863506 4.757731 5.332415 12.488346 5.351305 32 H 2.100195 2.150191 6.305847 9.492910 1.081520 33 H 3.231397 2.149503 6.096886 12.160636 3.145877 34 H 3.215205 4.952780 1.886205 8.089023 4.320763 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833191 8.878427 3.348576 7.721188 8.143077 37 H 6.789380 9.014207 4.065528 5.637403 8.000919 38 H 7.960810 10.200365 5.828473 3.488161 8.998051 39 H 6.553248 8.562915 4.881166 3.491555 7.378159 40 H 5.082658 7.124922 2.510171 5.649857 6.142088 41 H 4.087130 4.311840 4.908373 10.601511 4.392292 42 H 7.014008 5.981915 8.265830 14.819540 6.933747 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056102 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136072 3.755716 46 H 5.583565 6.837725 2.961513 9.584257 6.563031 47 H 6.612394 7.834055 3.474205 10.542284 7.678918 48 H 6.031914 6.810612 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157782 4.731243 4.782364 3.914766 4.693071 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255324 8.881937 8.854907 8.891196 9.230874 20 C 7.302620 5.296240 5.227623 4.916970 5.465818 21 C 8.277820 6.320319 6.464065 6.130412 6.765714 22 C 9.145684 7.396445 7.525165 7.324781 7.873888 23 C 9.144784 7.595421 7.558365 7.516200 7.905341 24 C 8.270958 6.769328 6.535595 6.570652 6.833233 25 C 7.307343 5.578845 5.286445 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499372 5.047048 4.346427 5.135892 5.141429 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567980 3.092201 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804597 5.818220 34 H 4.332334 2.655349 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077274 5.684906 5.841264 4.953399 5.698791 37 H 8.520525 6.465032 6.754739 6.299441 7.054212 38 H 9.978354 8.251575 8.485378 8.259169 8.860076 39 H 8.524649 7.238981 6.883349 7.046530 7.167089 40 H 6.771513 5.112179 4.579712 4.582262 4.737724 41 H 3.838563 3.799114 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189908 6.113286 43 H 4.887069 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184983 46 H 5.975600 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863994 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739375 7.894317 6.994675 8.745336 7.059652 33 H 5.679147 7.568721 7.151870 11.172786 7.997381 34 H 2.424750 4.144304 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242679 9.660331 6.848277 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508522 8.761326 8.637669 13.546559 9.826084 44 H 3.365430 5.085535 4.956772 9.801681 6.065380 45 H 2.553875 3.867078 3.481359 8.045468 4.411943 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534184 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954986 7.855395 6.654575 27 C 8.633074 9.528066 9.278425 8.067603 6.997937 28 C 10.019395 10.912666 10.638100 9.406798 8.363911 29 C 10.783247 11.777617 11.630054 10.452826 9.326670 30 C 10.267821 11.365258 11.381504 10.296971 9.078107 31 C 8.911575 10.035405 10.113939 9.080401 7.826861 32 H 7.815052 8.242717 7.965918 7.218386 6.735213 33 H 9.003853 9.957549 10.011643 9.117073 8.071523 34 H 5.037924 5.927037 5.773605 4.665937 3.477656 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579663 7.317739 6.351700 42 H 11.861982 12.843991 12.667139 11.470232 10.367492 43 H 11.001618 12.151916 12.251219 11.212001 9.959647 44 H 7.011078 8.165901 8.486418 7.727015 6.498544 45 H 5.331036 6.429764 6.739303 6.040868 4.858970 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891833 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434317 6.219960 7.009756 7.080835 33 H 3.016662 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760325 4.046646 5.007830 5.060249 4.100075 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273453 9.077552 10.450606 11.100098 10.459771 38 H 9.979033 10.546948 11.932393 12.768467 12.311802 39 H 8.082389 8.108491 9.392273 10.531065 10.517867 40 H 5.845013 6.075988 7.420124 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898444 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330417 3.686629 4.789001 5.494758 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968768 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948036 4.905845 0.000000 35 H 2.820246 7.100360 4.729303 3.486570 0.000000 36 H 7.826261 8.696703 8.495386 5.183620 5.218129 37 H 9.080046 8.276699 9.182688 5.566876 6.814256 38 H 10.967373 8.990356 10.795885 6.949321 8.936981 39 H 9.379702 7.271997 9.393608 4.964565 8.061607 40 H 7.076884 6.391843 7.492046 2.708574 5.603825 41 H 3.371056 5.069986 4.050940 3.173843 4.530286 42 H 3.392062 7.770683 4.605266 6.933631 6.069756 43 H 2.137511 7.887332 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051990 46 H 4.262053 7.297024 6.143954 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083324 7.767557 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001009 7.256681 5.387775 42 H 11.086181 12.184642 13.839243 11.506447 9.451098 43 H 9.709750 11.110125 13.067602 11.484891 9.192063 44 H 5.972027 7.013525 8.967412 8.253062 6.073542 45 H 4.766384 5.423591 7.242303 6.626327 4.570934 46 H 5.816778 6.864185 8.428455 6.312133 3.970640 47 H 5.434120 7.013605 8.902064 7.516046 5.117410 48 H 6.732826 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501835 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459277 6.096525 4.759946 4.396382 47 H 4.917931 6.929747 6.018899 4.919119 4.841877 48 H 3.562173 5.192644 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753745713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209862017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1092 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000219 -0.000003291 -0.000002178 2 9 -0.000000389 -0.000001562 -0.000000911 3 9 0.000002380 0.000003132 0.000001476 4 8 0.000000688 0.000000839 0.000000388 5 7 -0.000002103 0.000000718 0.000000945 6 7 -0.000002421 0.000001555 0.000001576 7 7 -0.000002905 0.000002400 0.000002305 8 7 0.000000431 -0.000001019 -0.000000637 9 7 -0.000000012 0.000001672 0.000001172 10 6 -0.000002860 0.000002377 0.000002347 11 6 -0.000002500 0.000001333 0.000001641 12 6 -0.000001552 -0.000000485 0.000000093 13 6 0.000000273 -0.000000013 -0.000000160 14 6 0.000000794 -0.000001376 -0.000001041 15 6 0.000002541 -0.000001047 -0.000001298 16 6 0.000000316 -0.000001683 -0.000001370 17 6 -0.000000400 -0.000002866 -0.000001811 18 6 -0.000000007 -0.000001671 -0.000001002 19 6 -0.000000028 0.000001084 0.000000790 20 6 -0.000000062 -0.000000935 -0.000000515 21 6 -0.000000873 -0.000001364 -0.000000906 22 6 -0.000000890 -0.000000720 -0.000000278 23 6 -0.000000132 0.000000478 0.000000305 24 6 0.000000742 0.000000939 0.000000323 25 6 0.000000628 0.000000279 0.000000059 26 6 0.000000601 0.000000368 0.000000075 27 6 0.000001366 0.000001575 0.000000652 28 6 0.000001693 0.000001907 0.000001028 29 6 0.000001375 0.000001252 0.000000429 30 6 0.000000594 0.000000066 -0.000000164 31 6 0.000000158 -0.000000387 -0.000000130 32 1 -0.000003206 0.000003210 0.000002904 33 1 -0.000002364 0.000000891 0.000001175 34 1 0.000000585 0.000000478 0.000000256 35 1 0.000000397 -0.000002001 -0.000001462 36 1 -0.000000782 -0.000003564 -0.000002186 37 1 -0.000001493 -0.000002300 -0.000001170 38 1 -0.000001480 -0.000001123 -0.000000365 39 1 0.000001372 0.000001829 0.000000908 40 1 0.000001356 0.000000641 0.000000085 41 1 0.000001596 0.000002165 0.000000997 42 1 0.000001605 0.000001608 0.000000653 43 1 0.000000277 -0.000000551 -0.000000466 44 1 -0.000001945 -0.000001020 -0.000000285 45 1 -0.000001835 -0.000000714 0.000000000 46 1 0.000002908 -0.000000340 -0.000000965 47 1 0.000002937 -0.000001941 -0.000002027 48 1 0.000002846 -0.000000821 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 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= -3.09D-11 DEPred=-1.12D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.26532351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.121083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979333 6.700011 2 9 0 -2.025398 10.793236 2.825096 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086023 11.149276 5.102097 6 7 0 2.097039 10.862107 5.947820 7 7 0 2.723930 12.460361 4.473073 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815126 4.275760 11.919164 10 6 0 3.051924 11.675310 5.531696 11 6 0 1.478425 12.094214 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372941 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201398 7.295545 8.057923 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747225 11.215794 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088972 6.423703 10.051639 22 6 0 0.858293 5.861481 10.892577 23 6 0 2.036641 5.325517 10.352124 24 6 0 2.254654 5.360324 8.967733 25 6 0 1.298017 5.921781 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025185 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125277 30 6 0 -0.763064 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018657 11.706865 6.015553 33 1 0 0.832310 12.479279 3.452396 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950295 4.120628 36 1 0 -2.739350 7.102435 8.975451 37 1 0 -0.985514 6.858422 10.482487 38 1 0 0.698647 5.841856 11.965733 39 1 0 3.168198 4.945534 8.554073 40 1 0 1.458389 5.944541 7.063050 41 1 0 1.968575 8.716731 2.471411 42 1 0 0.527758 10.969066 -0.887537 43 1 0 -1.546210 11.552202 0.428221 44 1 0 -0.971802 11.058746 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491640 6.482795 3.646399 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343688 7.408177 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625680 4.241200 4.793552 0.000000 5 N 5.409644 3.872007 5.494762 2.820819 0.000000 6 N 5.900386 5.172102 6.070828 3.049360 1.349025 7 N 7.599719 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339811 9 N 9.345938 12.621065 13.042052 8.930290 10.058113 10 C 7.183440 5.820906 5.936119 3.981186 2.079912 11 C 6.562095 3.992311 5.022231 3.733600 1.345459 12 C 4.052529 3.007924 5.791906 2.422980 1.441441 13 C 4.016764 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744948 3.805656 5.650538 2.942637 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946848 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280170 19 C 8.185550 11.506146 12.151091 7.896967 9.060636 20 C 3.980606 7.581418 9.433486 4.692536 5.971656 21 C 4.701471 8.664035 10.771543 6.005366 6.943315 22 C 6.076017 9.885450 11.550583 6.884261 7.844890 23 C 6.760732 10.151466 11.126324 6.686703 7.898268 24 C 6.290505 9.250263 9.836082 5.538526 7.058385 25 C 4.973171 7.935835 8.919431 4.408853 6.047620 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577844 29 C 7.845135 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634043 32 H 7.972921 6.895240 6.558656 4.701455 3.121802 33 H 6.741808 3.376795 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212109 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208232 10.603323 6.008388 6.783309 37 H 4.427794 8.671779 11.301113 6.508270 7.186883 38 H 6.778390 10.746526 12.590834 7.903390 8.684945 39 H 7.116039 9.694856 9.675320 5.733492 7.398514 40 H 4.910517 7.321671 7.927377 3.573663 5.574339 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018293 43 H 7.362232 2.559426 4.513481 5.764925 5.379230 44 H 4.116291 2.312025 6.117377 3.363946 2.073313 45 H 3.467054 3.840516 6.736784 2.723480 2.044203 46 H 4.223230 4.648317 5.540790 2.597673 5.136548 47 H 3.519791 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406959 6.369987 0.000000 9 N 9.054763 11.118574 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804875 0.000000 11 C 2.203912 1.321067 5.609527 11.213228 2.085665 12 C 2.427737 3.594304 3.341577 9.958142 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594967 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330162 6.702248 16 C 4.694707 6.388077 1.303779 8.880656 5.952210 17 C 5.970716 7.986572 2.304866 7.760595 7.291197 18 C 5.179644 7.298703 1.376074 6.856900 6.481154 19 C 8.123487 10.249053 6.472282 1.163106 8.961501 20 C 5.543222 7.773821 2.454793 5.390105 6.759351 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140824 9.393394 4.867667 3.508739 8.206806 23 C 7.074982 9.270470 5.075588 2.592414 8.036616 24 C 6.278083 8.416217 4.238682 3.510313 7.233328 25 C 5.461829 7.628910 2.857961 4.833288 6.554352 26 C 3.973124 4.237705 4.397290 11.261237 4.555880 27 C 4.306025 4.256420 5.162085 11.415144 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426388 29 C 6.075606 5.274468 7.189313 13.820896 6.123901 30 C 5.844862 5.255019 6.664906 13.702741 6.084064 31 C 4.863503 4.757731 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305848 9.492911 1.081520 33 H 3.231397 2.149503 6.096887 12.160636 3.145877 34 H 3.215204 4.952786 1.886204 8.089020 4.320765 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833179 8.878413 3.348575 7.721185 8.143064 37 H 6.789317 9.014142 4.065520 5.637404 8.000853 38 H 7.960760 10.200311 5.828469 3.488161 8.997996 39 H 6.553302 8.562976 4.881170 3.491554 7.378222 40 H 5.082723 7.124991 2.510178 5.649857 6.142159 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.014000 5.981912 8.265830 14.819539 6.933740 43 H 6.649471 5.951443 7.426411 14.619586 6.870477 44 H 3.259907 3.972062 4.056101 10.893670 4.124779 45 H 2.518600 4.198820 2.740973 9.136071 3.755718 46 H 5.583563 6.837732 2.961510 9.584252 6.563033 47 H 6.612392 7.834058 3.474206 10.542283 7.678918 48 H 6.031909 6.810615 4.159310 11.274607 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157771 4.731234 4.782360 3.914766 4.693075 18 C 6.607501 4.329348 4.228259 3.662574 4.347081 19 C 10.255323 8.881935 8.854905 8.891194 9.230871 20 C 7.302616 5.296235 5.227620 4.916969 5.465818 21 C 8.277785 6.320291 6.464049 6.130407 6.765717 22 C 9.145654 7.396422 7.525151 7.324776 7.873890 23 C 9.144783 7.595418 7.558362 7.516198 7.905338 24 C 8.270987 6.769345 6.535606 6.570654 6.833225 25 C 7.307373 5.578865 5.286458 5.210647 5.525597 26 C 3.187489 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499373 5.047045 4.346427 5.135894 5.141434 30 C 4.216910 4.365985 3.844299 4.425988 4.669973 31 C 3.567982 3.092198 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517562 4.804601 5.818228 34 H 4.332340 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077260 5.684895 5.841260 4.953399 5.698796 37 H 8.520464 6.464985 6.754711 6.299431 7.054218 38 H 9.978306 8.251541 8.485357 8.259163 8.860081 39 H 8.524701 7.239014 6.883369 7.046534 7.167079 40 H 6.771573 5.112221 4.579741 4.582269 4.737710 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323757 6.092044 5.430716 6.189909 6.113291 43 H 4.887069 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816792 4.230336 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717198 1.402932 22 C 5.972013 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216866 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827461 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994670 8.745336 7.059648 33 H 5.679147 7.568709 7.151864 11.172786 7.997377 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637665 13.546556 9.826081 44 H 3.365428 5.085526 4.956767 9.801680 6.065376 45 H 2.553873 3.867066 3.481352 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703927 4.534193 4.422470 9.434049 5.598218 48 H 3.435145 5.727666 5.398547 10.192754 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296981 9.078118 31 C 8.911558 10.035390 10.113936 9.080411 7.826872 32 H 7.815012 8.242680 7.965917 7.218424 6.735252 33 H 9.003820 9.957521 10.011642 9.117100 8.071551 34 H 5.037909 5.927024 5.773602 4.665947 3.477669 35 H 6.797527 8.063912 8.384375 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961095 8.579663 7.317753 6.351716 42 H 11.861967 12.843978 12.667137 11.470244 10.367505 43 H 11.001601 12.151901 12.251216 11.212010 9.959657 44 H 7.011053 8.165880 8.486416 7.727032 6.498563 45 H 5.331007 6.429741 6.739301 6.040887 4.858992 46 H 6.418157 7.396989 7.259356 6.092509 4.865226 47 H 6.812558 7.961438 8.093353 7.110569 5.799024 48 H 7.820032 8.912544 8.891828 7.767234 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434310 6.219950 7.009748 7.080830 33 H 3.016671 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273426 9.077526 10.450579 11.100070 10.459742 38 H 9.979012 10.546927 11.932372 12.768446 12.311780 39 H 8.082410 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010464 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429262 4.948037 4.905852 0.000000 35 H 2.820244 7.100361 4.729305 3.486571 0.000000 36 H 7.826256 8.696691 8.495372 5.183617 5.218130 37 H 9.080017 8.276631 9.182630 5.566852 6.814246 38 H 10.967351 8.990297 10.795840 6.949303 8.936974 39 H 9.379722 7.272067 9.393657 4.964584 8.061613 40 H 7.076908 6.391916 7.492102 2.708608 5.603833 41 H 3.371056 5.069978 4.050950 3.173845 4.530288 42 H 3.392062 7.770674 4.605270 6.933632 6.069756 43 H 2.137511 7.887328 3.957583 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051990 46 H 4.262057 7.297025 6.143965 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875793 2.519324 48 H 3.083326 7.767554 5.618460 3.725686 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256707 5.387808 42 H 11.086179 12.184615 13.839221 11.506470 9.451124 43 H 9.709745 11.110096 13.067579 11.484911 9.192085 44 H 5.972018 7.013481 8.967381 8.253093 6.073580 45 H 4.766371 5.423541 7.242268 6.626361 4.570979 46 H 5.816782 6.864191 8.428458 6.312119 3.970621 47 H 5.434130 7.013625 8.902080 7.516029 5.117387 48 H 6.732832 8.113101 9.909844 8.021474 5.636982 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929751 6.018900 4.919117 4.841877 48 H 3.562175 5.192649 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756848697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212964878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2254 851. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000187 -0.000003316 -0.000002001 2 9 -0.000000553 -0.000001499 -0.000000895 3 9 0.000002361 0.000003118 0.000001518 4 8 0.000000733 0.000000889 0.000000361 5 7 -0.000002324 0.000000783 0.000001074 6 7 -0.000002266 0.000001340 0.000001720 7 7 -0.000003082 0.000002221 0.000002426 8 7 0.000000620 -0.000001035 -0.000000946 9 7 -0.000000074 0.000001681 0.000001127 10 6 -0.000002888 0.000002618 0.000002194 11 6 -0.000002261 0.000001413 0.000001302 12 6 -0.000001492 -0.000000289 0.000000152 13 6 0.000000112 -0.000000194 -0.000000037 14 6 0.000000922 -0.000001248 -0.000001145 15 6 0.000002451 -0.000001115 -0.000001393 16 6 0.000000255 -0.000001710 -0.000001254 17 6 -0.000000543 -0.000002846 -0.000001837 18 6 -0.000000272 -0.000001564 -0.000000947 19 6 -0.000000223 0.000001244 0.000000614 20 6 -0.000000056 -0.000000901 -0.000000646 21 6 -0.000000846 -0.000001472 -0.000000497 22 6 -0.000000780 -0.000000806 -0.000000336 23 6 0.000000043 0.000000371 0.000000359 24 6 0.000000762 0.000000925 0.000000668 25 6 0.000000888 0.000000231 -0.000000064 26 6 0.000000614 0.000000346 0.000000110 27 6 0.000001353 0.000001515 0.000000703 28 6 0.000001663 0.000002035 0.000000751 29 6 0.000001289 0.000001215 0.000000577 30 6 0.000000632 0.000000026 -0.000000103 31 6 0.000000332 -0.000000328 -0.000000511 32 1 -0.000003236 0.000003159 0.000002949 33 1 -0.000002367 0.000000888 0.000001201 34 1 0.000000554 0.000000514 0.000000163 35 1 0.000000437 -0.000002032 -0.000001442 36 1 -0.000000836 -0.000003542 -0.000002205 37 1 -0.000001537 -0.000002337 -0.000001176 38 1 -0.000001515 -0.000001142 -0.000000430 39 1 0.000001341 0.000001897 0.000000883 40 1 0.000001365 0.000000672 0.000000060 41 1 0.000001648 0.000002116 0.000001061 42 1 0.000001616 0.000001587 0.000000687 43 1 0.000000315 -0.000000578 -0.000000430 44 1 -0.000001919 -0.000001050 -0.000000161 45 1 -0.000001821 -0.000000734 0.000000006 46 1 0.000002963 -0.000000341 -0.000000939 47 1 0.000002967 -0.000001909 -0.000002010 48 1 0.000002847 -0.000000819 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001482 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 0.000000056 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= 2.36D-11 DEPred=-1.12D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.44125153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.398215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979335 6.700015 2 9 0 -2.025395 10.793246 2.825097 3 9 0 2.451658 9.492836 0.044057 4 8 0 1.048677 8.394976 4.494279 5 7 0 1.086031 11.149278 5.102092 6 7 0 2.097046 10.862112 5.947818 7 7 0 2.723943 12.460351 4.473058 8 7 0 -0.528070 7.361692 6.474260 9 7 0 3.815126 4.275760 11.919165 10 6 0 3.051934 11.675307 5.531688 11 6 0 1.478438 12.094207 4.228373 12 6 0 -0.145743 10.401608 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387629 8.317747 4.367631 15 6 0 -1.372948 7.095185 3.442902 16 6 0 -1.517968 7.870666 5.795373 17 6 0 -2.201401 7.295543 8.057925 18 6 0 -0.887284 7.037199 7.762378 19 6 0 3.017751 4.747225 11.215796 20 6 0 0.113348 6.455742 8.663745 21 6 0 -0.088994 6.423658 10.051639 22 6 0 0.858272 5.861436 10.892575 23 6 0 2.036641 5.325517 10.352127 24 6 0 2.254675 5.360369 8.967740 25 6 0 1.298038 5.921825 8.135595 26 6 0 0.055861 9.646920 2.763071 27 6 0 1.196451 9.331171 2.025183 28 6 0 1.340227 9.811696 0.731400 29 6 0 0.380223 10.610013 0.125273 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904334 10.449557 2.143189 32 1 0 4.018667 11.706862 6.015545 33 1 0 0.832324 12.479269 3.452381 34 1 0 0.863560 7.954281 5.347329 35 1 0 -2.244386 8.950305 4.120635 36 1 0 -2.739356 7.102430 8.975451 37 1 0 -0.985554 6.858341 10.482486 38 1 0 0.698608 5.841777 11.965728 39 1 0 3.168236 4.945613 8.554082 40 1 0 1.458426 5.944617 7.063060 41 1 0 1.968568 8.716721 2.471408 42 1 0 0.527752 10.969051 -0.887543 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971796 11.058754 4.865908 45 1 0 -0.284872 10.075117 6.172404 46 1 0 -0.491647 6.482802 3.646401 47 1 0 -2.267376 6.486092 3.597067 48 1 0 -1.343699 7.408184 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409655 3.872006 5.494767 2.820818 0.000000 6 N 5.900396 5.172102 6.070838 3.049363 1.349025 7 N 7.599729 5.296341 5.338197 4.397073 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339813 9 N 9.345939 12.621069 13.042052 8.930292 10.058116 10 C 7.183450 5.820905 5.936127 3.981185 2.079912 11 C 6.562105 3.992308 5.022230 3.733593 1.345459 12 C 4.052538 3.007926 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900361 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296617 9.523715 4.946851 5.864762 18 C 2.542175 6.307133 8.760775 4.033854 5.280179 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581423 9.433486 4.692539 5.971664 21 C 4.701471 8.664055 10.771558 6.005384 6.943355 22 C 6.076017 9.885468 11.550597 6.884277 7.844924 23 C 6.760734 10.151471 11.126324 6.686706 7.898273 24 C 6.290508 9.250254 9.836066 5.538513 7.058359 25 C 4.973174 7.935826 8.919414 4.408837 6.047591 26 C 5.252985 2.376876 3.627205 2.355871 2.964685 27 C 6.423211 3.627371 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921916 2.347262 3.613300 4.794861 4.640920 31 C 5.589406 1.356428 4.072390 3.682822 3.634043 32 H 7.972931 6.895239 6.558666 4.701455 3.121802 33 H 6.741819 3.376791 4.812244 4.220641 2.134195 34 H 4.089757 4.771523 5.745772 0.977842 3.212109 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208239 10.603323 6.008392 6.783323 37 H 4.427793 8.671813 11.301141 6.508300 7.186949 38 H 6.778389 10.746551 12.590857 7.903413 8.684997 39 H 7.116042 9.694837 9.675291 5.733466 7.398464 40 H 4.910522 7.321648 7.927344 3.573624 5.574278 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018297 43 H 7.362236 2.559426 4.513481 5.764925 5.379231 44 H 4.116299 2.312028 6.117384 3.363946 2.073313 45 H 3.467066 3.840519 6.736786 2.723478 2.044203 46 H 4.223226 4.648317 5.540779 2.597673 5.136546 47 H 3.519781 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321066 5.609526 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271244 4.338217 2.938146 9.937355 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701333 6.828671 3.158160 10.330165 6.702248 16 C 4.694711 6.388078 1.303779 8.880657 5.952213 17 C 5.970729 7.986585 2.304866 7.760597 7.291210 18 C 5.179653 7.298710 1.376074 6.856901 6.481163 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543231 7.773828 2.454793 5.390106 6.759360 21 C 6.428062 8.687626 3.724290 4.831488 7.607576 22 C 7.140864 9.393435 4.867671 3.508739 8.206849 23 C 7.074988 9.270474 5.075589 2.592414 8.036622 24 C 6.278053 8.416182 4.238680 3.510313 7.233293 25 C 5.461796 7.628874 2.857958 4.833288 6.554315 26 C 3.973128 4.237702 4.397291 11.261239 4.555881 27 C 4.306033 4.256418 5.162084 11.415145 4.607968 28 C 5.374678 4.788534 6.517169 12.725479 5.426394 29 C 6.075613 5.274468 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863506 4.757729 5.332416 12.488346 5.351303 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833194 8.878429 3.348575 7.721189 8.143080 37 H 6.789389 9.014217 4.065529 5.637402 8.000930 38 H 7.960818 10.200374 5.828474 3.488160 8.998061 39 H 6.553244 8.562911 4.881165 3.491555 7.378155 40 H 5.082652 7.124917 2.510170 5.649856 6.142083 41 H 4.087131 4.311840 4.908373 10.601511 4.392292 42 H 7.014007 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951442 7.426412 14.619589 6.870478 44 H 3.259905 3.972064 4.056101 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755717 46 H 5.583566 6.837725 2.961513 9.584256 6.563032 47 H 6.612394 7.834054 3.474205 10.542283 7.678918 48 H 6.031914 6.810611 4.159313 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410383 2.952544 2.505983 1.501771 2.481234 17 C 7.157784 4.731244 4.782365 3.914766 4.693071 18 C 6.607509 4.329355 4.228262 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230873 20 C 7.302623 5.296240 5.227624 4.916970 5.465818 21 C 8.277826 6.320322 6.464068 6.130413 6.765714 22 C 9.145689 7.396447 7.525167 7.324782 7.873887 23 C 9.144787 7.595421 7.558365 7.516200 7.905340 24 C 8.270957 6.769326 6.535594 6.570652 6.833232 25 C 7.307341 5.578842 5.286444 5.210643 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499371 5.047048 4.346427 5.135892 5.141429 30 C 4.216907 4.365987 3.844300 4.425988 4.669970 31 C 3.567978 3.092201 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590126 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818219 34 H 4.332335 2.655348 1.921438 2.481888 3.060532 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077275 5.684906 5.841264 4.953399 5.698791 37 H 8.520533 6.465037 6.754742 6.299443 7.054212 38 H 9.978361 8.251580 8.485380 8.259170 8.860076 39 H 8.524645 7.238977 6.883346 7.046528 7.167089 40 H 6.771508 5.112173 4.579709 4.582261 4.737724 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323756 6.092047 5.430716 6.189908 6.113285 43 H 4.887067 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972017 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147831 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217692 5.717801 10.209229 6.708568 27 C 4.869855 7.216867 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526251 12.819069 9.499195 30 C 5.863994 8.199385 7.934068 12.647958 9.046600 31 C 4.512834 6.827466 6.574174 11.411026 7.713877 32 H 6.739377 7.894320 6.994679 8.745340 7.059656 33 H 5.679147 7.568721 7.151871 11.172788 7.997383 34 H 2.424750 4.144304 3.120730 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648897 2.671865 3.409189 39 H 6.174699 5.882290 4.631281 2.673335 3.409523 40 H 3.765051 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606401 13.834812 10.572077 43 H 6.508522 8.761327 8.637669 13.546559 9.826085 44 H 3.365429 5.085534 4.956772 9.801681 6.065380 45 H 2.553876 3.867080 3.481360 8.045468 4.411943 46 H 2.756371 4.800558 4.171949 8.521962 5.053761 47 H 2.703925 4.534183 4.422464 9.434048 5.598214 48 H 3.435145 5.727662 5.398547 10.192758 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003477 8.954987 7.855394 6.654574 27 C 8.633076 9.528068 9.278426 8.067602 6.997936 28 C 10.019397 10.912667 10.638100 9.406796 8.363910 29 C 10.783250 11.777619 11.630054 10.452825 9.326669 30 C 10.267823 11.365259 11.381505 10.296970 9.078105 31 C 8.911578 10.035406 10.113940 9.080400 7.826859 32 H 7.815061 8.242725 7.965923 7.218386 6.735212 33 H 9.003858 9.957554 10.011645 9.117072 8.071521 34 H 5.037926 5.927038 5.773606 4.665936 3.477654 35 H 6.797534 8.063918 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961108 8.579664 7.317737 6.351698 42 H 11.861985 12.843993 12.667139 11.470230 10.367491 43 H 11.001620 12.151917 12.251219 11.212000 9.959645 44 H 7.011081 8.165903 8.486418 7.727013 6.498541 45 H 5.331040 6.429767 6.739303 6.040865 4.858967 46 H 6.418154 7.396987 7.259360 6.092519 4.865237 47 H 6.812543 7.961426 8.093351 7.110579 5.799036 48 H 7.820031 8.912544 8.891832 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434317 6.219958 7.009755 7.080833 33 H 3.016661 3.475630 3.844170 3.842936 3.421601 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292412 9.588925 10.018012 9.196488 37 H 8.273457 9.077555 10.450609 11.100101 10.459775 38 H 9.979035 10.546951 11.932396 12.768470 12.311805 39 H 8.082386 8.108488 9.392270 10.531062 10.517865 40 H 5.845010 6.075985 7.420121 8.429788 8.270153 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733365 3.969327 4.898445 4.950045 4.022321 45 H 3.452971 4.466231 5.684616 6.107066 5.411058 46 H 3.330417 3.686629 4.789001 5.494758 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948037 4.905845 0.000000 35 H 2.820245 7.100360 4.729301 3.486570 0.000000 36 H 7.826261 8.696707 8.495387 5.183621 5.218129 37 H 9.080049 8.276711 9.182695 5.566879 6.814258 38 H 10.967376 8.990367 10.795891 6.949323 8.936982 39 H 9.379700 7.271993 9.393604 4.964562 8.061606 40 H 7.076881 6.391837 7.492041 2.708569 5.603824 41 H 3.371056 5.069986 4.050941 3.173843 4.530286 42 H 3.392062 7.770681 4.605265 6.933631 6.069755 43 H 2.137511 7.887330 3.957578 6.553600 4.570695 44 H 2.790855 5.162017 2.696437 3.638413 2.573028 45 H 4.093716 4.605176 3.798236 2.549037 3.051991 46 H 4.262054 7.297025 6.143953 2.625832 3.063587 47 H 4.436293 8.521726 6.748870 3.875791 2.519325 48 H 3.083324 7.767557 5.618451 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325200 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738294 10.001011 7.256678 5.387771 42 H 11.086181 12.184646 13.839246 11.506444 9.451094 43 H 9.709750 11.110128 13.067605 11.484888 9.192060 44 H 5.972027 7.013530 8.967416 8.253058 6.073537 45 H 4.766385 5.423597 7.242307 6.626323 4.570928 46 H 5.816778 6.864185 8.428453 6.312133 3.970641 47 H 5.434119 7.013603 8.902061 7.516046 5.117412 48 H 6.732826 8.113099 9.909842 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946334 4.501836 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759945 4.396382 47 H 4.917930 6.929747 6.018900 4.919118 4.841878 48 H 3.562173 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753192667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209308980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000030 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1390 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 605. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000290 -0.000003250 -0.000002252 2 9 -0.000000356 -0.000001575 -0.000000925 3 9 0.000002394 0.000003131 0.000001461 4 8 0.000000664 0.000000831 0.000000413 5 7 -0.000002016 0.000000742 0.000000959 6 7 -0.000002498 0.000001603 0.000001483 7 7 -0.000002849 0.000002489 0.000002241 8 7 0.000000316 -0.000000984 -0.000000617 9 7 -0.000000008 0.000001672 0.000001174 10 6 -0.000002857 0.000002272 0.000002458 11 6 -0.000002658 0.000001233 0.000001681 12 6 -0.000001522 -0.000000456 0.000000111 13 6 0.000000265 0.000000019 -0.000000176 14 6 0.000000762 -0.000001383 -0.000001004 15 6 0.000002547 -0.000001055 -0.000001294 16 6 0.000000424 -0.000001746 -0.000001276 17 6 -0.000000364 -0.000002870 -0.000001821 18 6 0.000000167 -0.000001696 -0.000001116 19 6 0.000000019 0.000001054 0.000000837 20 6 -0.000000051 -0.000000933 -0.000000548 21 6 -0.000000897 -0.000001347 -0.000000983 22 6 -0.000000914 -0.000000705 -0.000000244 23 6 -0.000000127 0.000000477 0.000000296 24 6 0.000000710 0.000000958 0.000000241 25 6 0.000000584 0.000000297 0.000000059 26 6 0.000000612 0.000000364 0.000000053 27 6 0.000001320 0.000001586 0.000000691 28 6 0.000001715 0.000001883 0.000001060 29 6 0.000001376 0.000001262 0.000000404 30 6 0.000000570 0.000000072 -0.000000150 31 6 0.000000167 -0.000000420 -0.000000067 32 1 -0.000003163 0.000003222 0.000002914 33 1 -0.000002354 0.000000901 0.000001174 34 1 0.000000606 0.000000485 0.000000238 35 1 0.000000403 -0.000002010 -0.000001465 36 1 -0.000000824 -0.000003576 -0.000002112 37 1 -0.000001503 -0.000002291 -0.000001160 38 1 -0.000001479 -0.000001119 -0.000000339 39 1 0.000001375 0.000001821 0.000000910 40 1 0.000001350 0.000000630 0.000000136 41 1 0.000001587 0.000002175 0.000000988 42 1 0.000001606 0.000001614 0.000000639 43 1 0.000000272 -0.000000546 -0.000000473 44 1 -0.000001932 -0.000001032 -0.000000281 45 1 -0.000001825 -0.000000697 -0.000000054 46 1 0.000002888 -0.000000331 -0.000000972 47 1 0.000002942 -0.000001943 -0.000002034 48 1 0.000002845 -0.000000829 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001480 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 0.000000057 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= -1.64D-11 DEPred=-1.40D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.20406786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 -0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 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D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000028 0.000004 NO Predicted change in Energy=-1.718568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979333 6.700011 2 9 0 -2.025399 10.793234 2.825096 3 9 0 2.451670 9.492860 0.044065 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086022 11.149275 5.102097 6 7 0 2.097038 10.862106 5.947820 7 7 0 2.723928 12.460362 4.473074 8 7 0 -0.528070 7.361683 6.474254 9 7 0 3.815126 4.275760 11.919164 10 6 0 3.051923 11.675310 5.531696 11 6 0 1.478424 12.094215 4.228387 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442896 16 6 0 -1.517967 7.870657 5.795367 17 6 0 -2.201397 7.295546 8.057923 18 6 0 -0.887282 7.037197 7.762374 19 6 0 3.017750 4.747225 11.215794 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088970 6.423708 10.051639 22 6 0 0.858296 5.861486 10.892577 23 6 0 2.036641 5.325517 10.352124 24 6 0 2.254652 5.360319 8.967732 25 6 0 1.298015 5.921776 8.135587 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331180 2.025186 28 6 0 1.340235 9.811711 0.731406 29 6 0 0.380229 10.610025 0.125278 30 6 0 -0.763063 10.931695 0.851020 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018656 11.706865 6.015553 33 1 0 0.832308 12.479280 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739350 7.102435 8.975451 37 1 0 -0.985509 6.858431 10.482487 38 1 0 0.698651 5.841865 11.965734 39 1 0 3.168193 4.945525 8.554072 40 1 0 1.458384 5.944532 7.063048 41 1 0 1.968576 8.716732 2.471411 42 1 0 0.527759 10.969068 -0.887536 43 1 0 -1.546210 11.552203 0.428221 44 1 0 -0.971802 11.058745 4.865904 45 1 0 -0.284882 10.075109 6.172403 46 1 0 -0.491639 6.482794 3.646399 47 1 0 -2.267369 6.486082 3.597056 48 1 0 -1.343687 7.408176 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872007 5.494761 2.820820 0.000000 6 N 5.900386 5.172102 6.070826 3.049360 1.349025 7 N 7.599718 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228182 7.400547 2.733885 4.339811 9 N 9.345938 12.621064 13.042052 8.930290 10.058112 10 C 7.183439 5.820905 5.936118 3.981186 2.079912 11 C 6.562094 3.992311 5.022231 3.733601 1.345459 12 C 4.052528 3.007924 5.791905 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853277 2.985671 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033850 5.280170 19 C 8.185550 11.506146 12.151091 7.896967 9.060635 20 C 3.980606 7.581417 9.433486 4.692535 5.971656 21 C 4.701471 8.664032 10.771541 6.005364 6.943311 22 C 6.076017 9.885448 11.550581 6.884260 7.844886 23 C 6.760732 10.151466 11.126324 6.686703 7.898267 24 C 6.290505 9.250263 9.836083 5.538527 7.058388 25 C 4.973171 7.935836 8.919433 4.408855 6.047623 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558654 4.701455 3.121802 33 H 6.741807 3.376795 4.812252 4.220651 2.134195 34 H 4.089755 4.771522 5.745774 0.977842 3.212109 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671775 11.301110 6.508266 7.186876 38 H 6.778390 10.746523 12.590831 7.903387 8.684939 39 H 7.116039 9.694858 9.675323 5.733494 7.398519 40 H 4.910517 7.321673 7.927381 3.573667 5.574346 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116290 2.312025 6.117376 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223230 4.648317 5.540792 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406959 6.369987 0.000000 9 N 9.054763 11.118573 7.617960 0.000000 10 C 1.321463 1.358149 5.684377 9.804874 0.000000 11 C 2.203912 1.321067 5.609527 11.213227 2.085665 12 C 2.427737 3.594304 3.341577 9.958141 3.464169 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594967 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828677 3.158158 10.330162 6.702248 16 C 4.694707 6.388077 1.303779 8.880656 5.952210 17 C 5.970715 7.986570 2.304866 7.760595 7.291196 18 C 5.179643 7.298702 1.376074 6.856899 6.481153 19 C 8.123486 10.249053 6.472282 1.163106 8.961501 20 C 5.543221 7.773821 2.454793 5.390105 6.759351 21 C 6.428012 8.687576 3.724284 4.831489 7.607524 22 C 7.140820 9.393390 4.867667 3.508739 8.206802 23 C 7.074982 9.270470 5.075588 2.592414 8.036616 24 C 6.278086 8.416221 4.238682 3.510313 7.233332 25 C 5.461833 7.628914 2.857962 4.833287 6.554357 26 C 3.973123 4.237706 4.397290 11.261236 4.555879 27 C 4.306024 4.256420 5.162085 11.415143 4.607962 28 C 5.374669 4.788533 6.517170 12.725477 5.426386 29 C 6.075605 5.274468 7.189313 13.820896 6.123899 30 C 5.844861 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757731 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305848 9.492911 1.081520 33 H 3.231397 2.149503 6.096887 12.160636 3.145877 34 H 3.215203 4.952787 1.886204 8.089020 4.320765 35 H 5.083466 6.093353 3.317979 10.926395 6.121088 36 H 6.833178 8.878411 3.348575 7.721184 8.143063 37 H 6.789309 9.014134 4.065519 5.637404 8.000845 38 H 7.960753 10.200304 5.828468 3.488161 8.997989 39 H 6.553309 8.562984 4.881170 3.491554 7.378230 40 H 5.082730 7.124999 2.510178 5.649857 6.142167 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013999 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426410 14.619586 6.870476 44 H 3.259907 3.972061 4.056101 10.893670 4.124779 45 H 2.518600 4.198820 2.740973 9.136070 3.755718 46 H 5.583563 6.837733 2.961510 9.584251 6.563034 47 H 6.612392 7.834059 3.474206 10.542284 7.678918 48 H 6.031909 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157769 4.731232 4.782360 3.914766 4.693076 18 C 6.607500 4.329347 4.228258 3.662574 4.347081 19 C 10.255323 8.881934 8.854904 8.891194 9.230870 20 C 7.302615 5.296234 5.227620 4.916969 5.465818 21 C 8.277780 6.320288 6.464046 6.130406 6.765718 22 C 9.145650 7.396419 7.525149 7.324775 7.873890 23 C 9.144782 7.595417 7.558362 7.516198 7.905338 24 C 8.270990 6.769347 6.535607 6.570655 6.833225 25 C 7.307377 5.578867 5.286460 5.210647 5.525596 26 C 3.187489 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700326 29 C 4.499372 5.047045 4.346427 5.135894 5.141435 30 C 4.216910 4.365984 3.844299 4.425988 4.669973 31 C 3.567982 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517563 4.804601 5.818229 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684894 5.841259 4.953399 5.698797 37 H 8.520456 6.464979 6.754707 6.299429 7.054218 38 H 9.978300 8.251537 8.485354 8.259162 8.860081 39 H 8.524708 7.239017 6.883371 7.046535 7.167078 40 H 6.771581 5.112226 4.579744 4.582270 4.737709 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323757 6.092043 5.430716 6.189910 6.113292 43 H 4.887069 5.048847 4.694346 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749840 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410613 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717797 10.209226 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411023 7.713872 32 H 6.739375 7.894307 6.994670 8.745336 7.059647 33 H 5.679147 7.568708 7.151863 11.172786 7.997376 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761321 8.637665 13.546555 9.826080 44 H 3.365428 5.085525 4.956766 9.801679 6.065375 45 H 2.553872 3.867065 3.481351 8.045466 4.411937 46 H 2.756371 4.800561 4.171948 8.521957 5.053759 47 H 2.703927 4.534195 4.422470 9.434049 5.598219 48 H 3.435145 5.727666 5.398547 10.192754 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954983 7.855407 6.654589 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019378 10.912650 10.638098 9.406812 8.363927 29 C 10.783230 11.777601 11.630052 10.452840 9.326685 30 C 10.267802 11.365241 11.381501 10.296983 9.078119 31 C 8.911556 10.035388 10.113936 9.080412 7.826873 32 H 7.815006 8.242675 7.965917 7.218428 6.735256 33 H 9.003816 9.957517 10.011641 9.117103 8.071555 34 H 5.037907 5.927022 5.773602 4.665948 3.477671 35 H 6.797526 8.063911 8.384375 7.524870 6.151457 36 H 2.939960 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001599 12.151899 12.251215 11.212012 9.959659 44 H 7.011050 8.165877 8.486416 7.727034 6.498565 45 H 5.331003 6.429738 6.739301 6.040889 4.858995 46 H 6.418157 7.396989 7.259356 6.092508 4.865225 47 H 6.812559 7.961440 8.093353 7.110568 5.799023 48 H 7.820032 8.912544 8.891828 7.767234 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397462 1.386406 32 H 5.525011 5.434309 6.219949 7.009747 7.080829 33 H 3.016672 3.475640 3.844179 3.842944 3.421608 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273422 9.077522 10.450576 11.100066 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082413 8.108518 9.392300 10.531090 10.517891 40 H 5.845044 6.076022 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969321 4.898437 4.950037 4.022314 45 H 3.452969 4.466229 5.684614 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207453 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974852 4.161635 0.000000 34 H 4.429263 4.948037 4.905853 0.000000 35 H 2.820244 7.100361 4.729305 3.486572 0.000000 36 H 7.826255 8.696689 8.495370 5.183616 5.218130 37 H 9.080013 8.276622 9.182623 5.566849 6.814244 38 H 10.967348 8.990289 10.795834 6.949300 8.936973 39 H 9.379724 7.272075 9.393663 4.964586 8.061613 40 H 7.076911 6.391925 7.492109 2.708613 5.603834 41 H 3.371056 5.069977 4.050951 3.173845 4.530288 42 H 3.392062 7.770673 4.605271 6.933632 6.069756 43 H 2.137511 7.887327 3.957583 6.553600 4.570694 44 H 2.790849 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297025 6.143966 2.625831 3.063587 47 H 4.436293 8.521726 6.748877 3.875793 2.519324 48 H 3.083327 7.767554 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738263 10.000986 7.256710 5.387812 42 H 11.086179 12.184611 13.839218 11.506473 9.451128 43 H 9.709745 11.110092 13.067576 11.484913 9.192088 44 H 5.972017 7.013475 8.967376 8.253097 6.073584 45 H 4.766370 5.423535 7.242263 6.626365 4.570984 46 H 5.816782 6.864191 8.428459 6.312117 3.970619 47 H 5.434132 7.013628 8.902082 7.516027 5.117384 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946326 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757553770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213669925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000034 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1323 702. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000257 -0.000003281 -0.000002029 2 9 -0.000000565 -0.000001491 -0.000000904 3 9 0.000002375 0.000003117 0.000001512 4 8 0.000000694 0.000000881 0.000000421 5 7 -0.000002198 0.000000782 0.000001158 6 7 -0.000002382 0.000001375 0.000001595 7 7 -0.000003013 0.000002339 0.000002338 8 7 0.000000482 -0.000001020 -0.000000912 9 7 -0.000000078 0.000001680 0.000001123 10 6 -0.000002908 0.000002519 0.000002309 11 6 -0.000002411 0.000001290 0.000001327 12 6 -0.000001436 -0.000000214 0.000000185 13 6 0.000000081 -0.000000219 -0.000000062 14 6 0.000000918 -0.000001214 -0.000001150 15 6 0.000002447 -0.000001119 -0.000001408 16 6 0.000000415 -0.000001768 -0.000001233 17 6 -0.000000506 -0.000002886 -0.000001746 18 6 -0.000000157 -0.000001553 -0.000001046 19 6 -0.000000124 0.000001191 0.000000705 20 6 -0.000000086 -0.000000903 -0.000000664 21 6 -0.000000856 -0.000001459 -0.000000550 22 6 -0.000000886 -0.000000759 -0.000000289 23 6 0.000000044 0.000000369 0.000000328 24 6 0.000000764 0.000000933 0.000000567 25 6 0.000000812 0.000000275 -0.000000067 26 6 0.000000647 0.000000331 0.000000088 27 6 0.000001299 0.000001524 0.000000740 28 6 0.000001666 0.000002032 0.000000749 29 6 0.000001291 0.000001217 0.000000568 30 6 0.000000601 0.000000032 -0.000000077 31 6 0.000000380 -0.000000357 -0.000000522 32 1 -0.000003213 0.000003172 0.000002945 33 1 -0.000002340 0.000000906 0.000001204 34 1 0.000000569 0.000000537 0.000000104 35 1 0.000000446 -0.000002043 -0.000001443 36 1 -0.000000860 -0.000003538 -0.000002204 37 1 -0.000001515 -0.000002339 -0.000001165 38 1 -0.000001499 -0.000001138 -0.000000406 39 1 0.000001360 0.000001874 0.000000890 40 1 0.000001370 0.000000656 0.000000086 41 1 0.000001652 0.000002118 0.000001054 42 1 0.000001620 0.000001590 0.000000680 43 1 0.000000314 -0.000000576 -0.000000434 44 1 -0.000001909 -0.000001067 -0.000000138 45 1 -0.000001826 -0.000000729 -0.000000025 46 1 0.000002963 -0.000000339 -0.000000939 47 1 0.000002970 -0.000001906 -0.000002010 48 1 0.000002846 -0.000000823 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 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 0.000000044 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= 5.00D-11 DEPred=-1.72D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.70942263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.967158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979336 6.700014 2 9 0 -2.025396 10.793242 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086028 11.149278 5.102094 6 7 0 2.097043 10.862111 5.947818 7 7 0 2.723937 12.460356 4.473062 8 7 0 -0.528070 7.361689 6.474258 9 7 0 3.815126 4.275758 11.919164 10 6 0 3.051930 11.675310 5.531689 11 6 0 1.478432 12.094211 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367630 15 6 0 -1.372945 7.095182 3.442901 16 6 0 -1.517968 7.870663 5.795372 17 6 0 -2.201400 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088986 6.423674 10.051639 22 6 0 0.858280 5.861452 10.892576 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298030 5.921808 8.135593 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331174 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904334 10.449555 2.143189 32 1 0 4.018663 11.706865 6.015546 33 1 0 0.832317 12.479273 3.452386 34 1 0 0.863560 7.954280 5.347329 35 1 0 -2.244386 8.950301 4.120633 36 1 0 -2.739354 7.102433 8.975451 37 1 0 -0.985539 6.858371 10.482487 38 1 0 0.698623 5.841805 11.965730 39 1 0 3.168221 4.945583 8.554078 40 1 0 1.458412 5.944588 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058751 4.865908 45 1 0 -0.284875 10.075115 6.172404 46 1 0 -0.491644 6.482800 3.646401 47 1 0 -2.267373 6.486089 3.597064 48 1 0 -1.343695 7.408181 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494764 2.820819 0.000000 6 N 5.900392 5.172102 6.070832 3.049362 1.349025 7 N 7.599725 5.296341 5.338195 4.397075 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183446 5.820905 5.936123 3.981186 2.079912 11 C 6.562100 3.992309 5.022230 3.733596 1.345459 12 C 4.052534 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307131 8.760775 4.033853 5.280176 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581422 9.433486 4.692538 5.971662 21 C 4.701471 8.664048 10.771552 6.005378 6.943341 22 C 6.076017 9.885462 11.550592 6.884272 7.844913 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919420 4.408843 6.047603 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845136 3.620721 2.354894 4.943828 5.055461 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972927 6.895240 6.558660 4.701455 3.121802 33 H 6.741814 3.376791 4.812247 4.220644 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783317 37 H 4.427794 8.671802 11.301130 6.508289 7.186926 38 H 6.778389 10.746543 12.590848 7.903404 8.684979 39 H 7.116041 9.694845 9.675301 5.733476 7.398484 40 H 4.910520 7.321657 7.927356 3.573639 5.574302 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116295 2.312028 6.117382 3.363946 2.073313 45 H 3.467061 3.840519 6.736785 2.723478 2.044203 46 H 4.223228 4.648317 5.540783 2.597672 5.136547 47 H 3.519786 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054768 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330163 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970725 7.986580 2.304866 7.760596 7.291206 18 C 5.179651 7.298708 1.376074 6.856900 6.481161 19 C 8.123492 10.249058 6.472282 1.163106 8.961507 20 C 5.543229 7.773827 2.454793 5.390105 6.759358 21 C 6.428047 8.687611 3.724288 4.831489 7.607560 22 C 7.140851 9.393422 4.867670 3.508739 8.206836 23 C 7.074988 9.270475 5.075589 2.592414 8.036623 24 C 6.278066 8.416198 4.238681 3.510313 7.233309 25 C 5.461810 7.628889 2.857959 4.833288 6.554331 26 C 3.973126 4.237703 4.397291 11.261238 4.555880 27 C 4.306029 4.256418 5.162084 11.415144 4.607965 28 C 5.374674 4.788532 6.517169 12.725478 5.426390 29 C 6.075609 5.274467 7.189313 13.820898 6.123902 30 C 5.844864 5.255017 6.664907 13.702743 6.084064 31 C 4.863504 4.757729 5.332416 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492918 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878423 3.348575 7.721188 8.143075 37 H 6.789364 9.014191 4.065526 5.637403 8.000903 38 H 7.960799 10.200352 5.828472 3.488161 8.998039 39 H 6.553268 8.562938 4.881167 3.491555 7.378183 40 H 5.082680 7.124946 2.510173 5.649857 6.142113 41 H 4.087126 4.311840 4.908374 10.601510 4.392289 42 H 7.014003 5.981911 8.265830 14.819539 6.933742 43 H 6.649473 5.951441 7.426412 14.619589 6.870477 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583564 6.837727 2.961511 9.584253 6.563032 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731240 4.782363 3.914766 4.693073 18 C 6.607506 4.329353 4.228261 3.662575 4.347080 19 C 10.255327 8.881937 8.854907 8.891195 9.230872 20 C 7.302621 5.296239 5.227623 4.916970 5.465818 21 C 8.277812 6.320311 6.464061 6.130411 6.765715 22 C 9.145678 7.396438 7.525161 7.324780 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905339 24 C 8.270970 6.769334 6.535599 6.570653 6.833229 25 C 7.307355 5.578851 5.286449 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520508 6.465018 6.754731 6.299438 7.054214 38 H 9.978342 8.251566 8.485372 8.259168 8.860077 39 H 8.524668 7.238991 6.883355 7.046530 7.167085 40 H 6.771534 5.112192 4.579721 4.582264 4.737718 41 H 3.838564 3.799113 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887067 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972016 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526250 12.819068 9.499194 30 C 5.863994 8.199384 7.934067 12.647957 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739376 7.894316 6.994677 8.745342 7.059655 33 H 5.679146 7.568716 7.151869 11.172789 7.997381 34 H 2.424749 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824652 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826084 44 H 3.365428 5.085530 4.956770 9.801681 6.065378 45 H 2.553875 3.867074 3.481357 8.045468 4.411941 46 H 2.756371 4.800559 4.171948 8.521960 5.053760 47 H 2.703926 4.534187 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855399 6.654579 27 C 8.633070 9.528062 9.278425 8.067607 6.997942 28 C 10.019391 10.912662 10.638100 9.406801 8.363915 29 C 10.783243 11.777613 11.630054 10.452830 9.326674 30 C 10.267817 11.365254 11.381504 10.296974 9.078110 31 C 8.911571 10.035401 10.113939 9.080404 7.826864 32 H 7.815045 8.242711 7.965924 7.218403 6.735230 33 H 9.003845 9.957543 10.011645 9.117084 8.071534 34 H 5.037920 5.927033 5.773605 4.665940 3.477660 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182390 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843988 12.667138 11.470235 10.367496 43 H 11.001614 12.151912 12.251219 11.212004 9.959650 44 H 7.011070 8.165895 8.486418 7.727020 6.498549 45 H 5.331028 6.429758 6.739303 6.040874 4.858977 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093351 7.110574 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444838 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525012 5.434313 6.219954 7.009751 7.080831 33 H 3.016664 3.475633 3.844173 3.842939 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100075 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273446 9.077544 10.450598 11.100090 10.459763 38 H 9.979027 10.546942 11.932387 12.768461 12.311796 39 H 8.082395 8.108498 9.392280 10.531071 10.517874 40 H 5.845022 6.075997 7.420133 8.429800 8.270163 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107066 5.411058 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826259 8.696701 8.495381 5.183619 5.218129 37 H 9.080038 8.276683 9.182671 5.566869 6.814254 38 H 10.967367 8.990344 10.795873 6.949316 8.936980 39 H 9.379708 7.272024 9.393626 4.964571 8.061608 40 H 7.076892 6.391869 7.492065 2.708585 5.603827 41 H 3.371056 5.069981 4.050944 3.173843 4.530287 42 H 3.392062 7.770677 4.605267 6.933631 6.069756 43 H 2.137511 7.887328 3.957579 6.553600 4.570695 44 H 2.790854 5.162017 2.696434 3.638413 2.573028 45 H 4.093715 4.605177 3.798235 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738283 10.001002 7.256689 5.387785 42 H 11.086180 12.184635 13.839237 11.506453 9.451106 43 H 9.709749 11.110117 13.067596 11.484897 9.192069 44 H 5.972023 7.013512 8.967403 8.253072 6.073553 45 H 4.766380 5.423577 7.242293 6.626337 4.570948 46 H 5.816780 6.864187 8.428455 6.312127 3.970633 47 H 5.434123 7.013611 8.902068 7.516038 5.117402 48 H 6.732828 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754259440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210375700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000252 -0.000003273 -0.000002185 2 9 -0.000000377 -0.000001570 -0.000000902 3 9 0.000002386 0.000003124 0.000001480 4 8 0.000000727 0.000000839 0.000000405 5 7 -0.000002149 0.000000745 0.000000942 6 7 -0.000002386 0.000001552 0.000001628 7 7 -0.000002941 0.000002373 0.000002324 8 7 0.000000439 -0.000000994 -0.000000678 9 7 -0.000000020 0.000001674 0.000001166 10 6 -0.000002836 0.000002383 0.000002327 11 6 -0.000002487 0.000001346 0.000001576 12 6 -0.000001543 -0.000000453 0.000000073 13 6 0.000000211 -0.000000030 -0.000000138 14 6 0.000000799 -0.000001341 -0.000001044 15 6 0.000002520 -0.000001076 -0.000001315 16 6 0.000000310 -0.000001728 -0.000001299 17 6 -0.000000375 -0.000002851 -0.000001857 18 6 -0.000000000 -0.000001684 -0.000001026 19 6 -0.000000019 0.000001083 0.000000802 20 6 -0.000000055 -0.000000914 -0.000000584 21 6 -0.000000861 -0.000001388 -0.000000842 22 6 -0.000000879 -0.000000722 -0.000000270 23 6 -0.000000133 0.000000481 0.000000272 24 6 0.000000721 0.000000942 0.000000344 25 6 0.000000683 0.000000262 0.000000058 26 6 0.000000585 0.000000366 0.000000075 27 6 0.000001376 0.000001559 0.000000663 28 6 0.000001689 0.000001929 0.000000985 29 6 0.000001361 0.000001246 0.000000447 30 6 0.000000599 0.000000058 -0.000000149 31 6 0.000000139 -0.000000366 -0.000000167 32 1 -0.000003200 0.000003202 0.000002918 33 1 -0.000002360 0.000000894 0.000001189 34 1 0.000000598 0.000000467 0.000000252 35 1 0.000000404 -0.000002002 -0.000001462 36 1 -0.000000814 -0.000003561 -0.000002153 37 1 -0.000001519 -0.000002299 -0.000001164 38 1 -0.000001486 -0.000001126 -0.000000372 39 1 0.000001362 0.000001842 0.000000908 40 1 0.000001355 0.000000643 0.000000098 41 1 0.000001604 0.000002158 0.000001006 42 1 0.000001608 0.000001606 0.000000656 43 1 0.000000284 -0.000000557 -0.000000458 44 1 -0.000001947 -0.000001026 -0.000000267 45 1 -0.000001827 -0.000000725 -0.000000014 46 1 0.000002913 -0.000000339 -0.000000962 47 1 0.000002947 -0.000001932 -0.000002025 48 1 0.000002846 -0.000000818 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000036 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.64D-11 DEPred=-7.97D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.06986652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000016 0.000004 NO Predicted change in Energy=-6.016718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862108 5.947820 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275758 11.919163 10 6 0 3.051924 11.675312 5.531695 11 6 0 1.478424 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088971 6.423703 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036641 5.325516 10.352124 24 6 0 2.254653 5.360322 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018656 11.706867 6.015552 33 1 0 0.832308 12.479279 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975451 37 1 0 -0.985513 6.858424 10.482488 38 1 0 0.698648 5.841857 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458388 5.944539 7.063049 41 1 0 1.968576 8.716731 2.471411 42 1 0 0.527759 10.969066 -0.887537 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971802 11.058746 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491639 6.482795 3.646399 47 1 0 -2.267369 6.486082 3.597057 48 1 0 -1.343687 7.408176 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070827 3.049360 1.349025 7 N 7.599718 5.296342 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042052 8.930290 10.058114 10 C 7.183439 5.820905 5.936118 3.981186 2.079912 11 C 6.562093 3.992310 5.022231 3.733600 1.345459 12 C 4.052527 3.007924 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942637 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506146 12.151091 7.896967 9.060637 20 C 3.980606 7.581417 9.433486 4.692536 5.971657 21 C 4.701471 8.664034 10.771542 6.005366 6.943316 22 C 6.076017 9.885450 11.550583 6.884261 7.844891 23 C 6.760732 10.151466 11.126324 6.686703 7.898269 24 C 6.290505 9.250263 9.836082 5.538526 7.058387 25 C 4.973171 7.935835 8.919432 4.408853 6.047622 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921911 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558655 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671779 11.301112 6.508269 7.186883 38 H 6.778390 10.746526 12.590833 7.903389 8.684945 39 H 7.116039 9.694856 9.675320 5.733492 7.398516 40 H 4.910517 7.321671 7.927378 3.573664 5.574342 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117377 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540791 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054766 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609528 11.213230 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123489 10.249056 6.472282 1.163106 8.961504 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074984 9.270473 5.075588 2.592414 8.036619 24 C 6.278086 8.416220 4.238682 3.510313 7.233331 25 C 5.461832 7.628913 2.857961 4.833287 6.554355 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415144 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123899 30 C 5.844861 5.255017 6.664906 13.702741 6.084063 31 C 4.863502 4.757730 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305850 9.492915 1.081520 33 H 3.231397 2.149503 6.096888 12.160638 3.145877 34 H 3.215205 4.952787 1.886205 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789317 9.014142 4.065521 5.637404 8.000853 38 H 7.960760 10.200311 5.828469 3.488161 8.997997 39 H 6.553306 8.562980 4.881170 3.491554 7.378227 40 H 5.082726 7.124994 2.510178 5.649857 6.142163 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819538 6.933738 43 H 6.649471 5.951441 7.426411 14.619586 6.870475 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474205 10.542282 7.678919 48 H 6.031910 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255325 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465818 21 C 8.277785 6.320291 6.464048 6.130407 6.765717 22 C 9.145654 7.396422 7.525151 7.324776 7.873889 23 C 9.144784 7.595418 7.558362 7.516198 7.905337 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307376 5.578866 5.286458 5.210647 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684894 5.841259 4.953399 5.698797 37 H 8.520463 6.464984 6.754710 6.299431 7.054218 38 H 9.978306 8.251541 8.485356 8.259163 8.860080 39 H 8.524704 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579741 4.582269 4.737709 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717197 1.402932 22 C 5.972013 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411024 7.713872 32 H 6.739375 7.894307 6.994671 8.745340 7.059649 33 H 5.679146 7.568708 7.151864 11.172788 7.997377 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065376 45 H 2.553873 3.867065 3.481352 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521957 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406811 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911558 10.035390 10.113936 9.080411 7.826872 32 H 7.815013 8.242682 7.965920 7.218428 6.735255 33 H 9.003820 9.957521 10.011643 9.117102 8.071553 34 H 5.037909 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384375 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001601 12.151900 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486416 7.727033 6.498563 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418157 7.396988 7.259355 6.092508 4.865225 47 H 6.812557 7.961438 8.093352 7.110567 5.799023 48 H 7.820031 8.912544 8.891828 7.767233 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219949 7.009747 7.080829 33 H 3.016671 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311779 39 H 8.082411 8.108515 9.392297 10.531088 10.517889 40 H 5.845041 6.076019 7.420154 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466230 5.684614 6.107063 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010464 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905853 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696690 8.495370 5.183617 5.218130 37 H 9.080016 8.276631 9.182629 5.566851 6.814246 38 H 10.967351 8.990298 10.795840 6.949302 8.936974 39 H 9.379722 7.272072 9.393659 4.964585 8.061613 40 H 7.076909 6.391921 7.492104 2.708609 5.603833 41 H 3.371056 5.069978 4.050951 3.173845 4.530288 42 H 3.392062 7.770673 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143965 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256708 5.387809 42 H 11.086178 12.184614 13.839220 11.506470 9.451125 43 H 9.709745 11.110095 13.067579 11.484911 9.192086 44 H 5.972016 7.013480 8.967380 8.253094 6.073581 45 H 4.766370 5.423540 7.242268 6.626362 4.570980 46 H 5.816782 6.864190 8.428458 6.312117 3.970620 47 H 5.434131 7.013626 8.902079 7.516027 5.117385 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756946929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213063094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000019 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3453 125. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000003270 -0.000002071 2 9 -0.000000520 -0.000001505 -0.000000923 3 9 0.000002387 0.000003115 0.000001494 4 8 0.000000683 0.000000891 0.000000398 5 7 -0.000002152 0.000000801 0.000001134 6 7 -0.000002409 0.000001403 0.000001547 7 7 -0.000002967 0.000002387 0.000002293 8 7 0.000000418 -0.000001021 -0.000000846 9 7 -0.000000107 0.000001704 0.000001097 10 6 -0.000002925 0.000002459 0.000002374 11 6 -0.000002480 0.000001243 0.000001392 12 6 -0.000001450 -0.000000266 0.000000177 13 6 0.000000127 -0.000000141 -0.000000082 14 6 0.000000884 -0.000001265 -0.000001117 15 6 0.000002472 -0.000001108 -0.000001387 16 6 0.000000464 -0.000001769 -0.000001203 17 6 -0.000000468 -0.000002897 -0.000001764 18 6 -0.000000078 -0.000001555 -0.000001105 19 6 0.000000078 0.000001060 0.000000882 20 6 -0.000000084 -0.000000907 -0.000000637 21 6 -0.000000865 -0.000001438 -0.000000653 22 6 -0.000000973 -0.000000714 -0.000000253 23 6 -0.000000064 0.000000434 0.000000269 24 6 0.000000763 0.000000950 0.000000405 25 6 0.000000749 0.000000289 -0.000000051 26 6 0.000000639 0.000000339 0.000000083 27 6 0.000001296 0.000001531 0.000000746 28 6 0.000001669 0.000002006 0.000000806 29 6 0.000001293 0.000001230 0.000000539 30 6 0.000000598 0.000000034 -0.000000079 31 6 0.000000351 -0.000000367 -0.000000441 32 1 -0.000003190 0.000003185 0.000002943 33 1 -0.000002341 0.000000906 0.000001196 34 1 0.000000559 0.000000527 0.000000134 35 1 0.000000440 -0.000002040 -0.000001446 36 1 -0.000000861 -0.000003551 -0.000002175 37 1 -0.000001519 -0.000002343 -0.000001165 38 1 -0.000001493 -0.000001154 -0.000000375 39 1 0.000001389 0.000001867 0.000000900 40 1 0.000001372 0.000000662 0.000000108 41 1 0.000001638 0.000002128 0.000001042 42 1 0.000001618 0.000001593 0.000000671 43 1 0.000000309 -0.000000571 -0.000000443 44 1 -0.000001902 -0.000001066 -0.000000157 45 1 -0.000001817 -0.000000718 -0.000000038 46 1 0.000002942 -0.000000334 -0.000000946 47 1 0.000002963 -0.000001916 -0.000002015 48 1 0.000002845 -0.000000828 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000038 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= 3.05D-11 DEPred=-6.02D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.86231742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 -0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00000 -0.00000 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.561848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979335 6.700014 2 9 0 -2.025395 10.793244 2.825097 3 9 0 2.451660 9.492840 0.044058 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086029 11.149278 5.102093 6 7 0 2.097044 10.862111 5.947819 7 7 0 2.723941 12.460354 4.473061 8 7 0 -0.528070 7.361690 6.474259 9 7 0 3.815126 4.275759 11.919166 10 6 0 3.051933 11.675308 5.531689 11 6 0 1.478435 12.094209 4.228375 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372946 7.095183 3.442901 16 6 0 -1.517968 7.870664 5.795372 17 6 0 -2.201400 7.295544 8.057925 18 6 0 -0.887283 7.037199 7.762378 19 6 0 3.017751 4.747225 11.215796 20 6 0 0.113349 6.455741 8.663745 21 6 0 -0.088990 6.423667 10.051639 22 6 0 0.858275 5.861445 10.892576 23 6 0 2.036641 5.325517 10.352127 24 6 0 2.254671 5.360360 8.967738 25 6 0 1.298034 5.921817 8.135594 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196452 9.331173 2.025183 28 6 0 1.340228 9.811698 0.731401 29 6 0 0.380224 10.610015 0.125273 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018665 11.706863 6.015546 33 1 0 0.832321 12.479271 3.452383 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950303 4.120634 36 1 0 -2.739355 7.102431 8.975451 37 1 0 -0.985546 6.858357 10.482486 38 1 0 0.698615 5.841792 11.965729 39 1 0 3.168228 4.945598 8.554081 40 1 0 1.458419 5.944602 7.063058 41 1 0 1.968569 8.716723 2.471408 42 1 0 0.527753 10.969054 -0.887542 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971797 11.058753 4.865908 45 1 0 -0.284874 10.075116 6.172404 46 1 0 -0.491645 6.482801 3.646400 47 1 0 -2.267375 6.486090 3.597065 48 1 0 -1.343697 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409652 3.872007 5.494766 2.820818 0.000000 6 N 5.900394 5.172102 6.070836 3.049362 1.349025 7 N 7.599727 5.296341 5.338196 4.397074 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339813 9 N 9.345940 12.621069 13.042053 8.930293 10.058116 10 C 7.183448 5.820905 5.936126 3.981185 2.079912 11 C 6.562103 3.992308 5.022230 3.733594 1.345459 12 C 4.052536 3.007926 5.791909 2.422979 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900361 2.440818 3.830926 15 C 3.744944 3.805657 5.650531 2.942637 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296616 9.523715 4.946850 5.864759 18 C 2.542175 6.307132 8.760775 4.033853 5.280177 19 C 8.185551 11.506150 12.151092 7.896970 9.060640 20 C 3.980607 7.581422 9.433486 4.692539 5.971663 21 C 4.701471 8.664051 10.771555 6.005381 6.943347 22 C 6.076017 9.885465 11.550595 6.884275 7.844918 23 C 6.760733 10.151470 11.126325 6.686706 7.898272 24 C 6.290507 9.250256 9.836070 5.538516 7.058364 25 C 4.973173 7.935828 8.919418 4.408840 6.047597 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921915 2.347262 3.613300 4.794861 4.640920 31 C 5.589405 1.356428 4.072390 3.682822 3.634043 32 H 7.972929 6.895240 6.558664 4.701455 3.121802 33 H 6.741816 3.376791 4.812246 4.220642 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208237 10.603323 6.008391 6.783320 37 H 4.427793 8.671806 11.301136 6.508294 7.186937 38 H 6.778389 10.746547 12.590853 7.903409 8.684987 39 H 7.116042 9.694841 9.675297 5.733472 7.398474 40 H 4.910521 7.321653 7.927350 3.573632 5.574290 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116297 2.312028 6.117383 3.363946 2.073313 45 H 3.467064 3.840519 6.736786 2.723478 2.044203 46 H 4.223227 4.648317 5.540780 2.597672 5.136546 47 H 3.519783 4.382472 6.628249 3.930017 5.937655 48 H 4.645529 3.479584 4.927677 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021577 5.686648 15 C 5.701332 6.828672 3.158159 10.330165 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970726 7.986582 2.304866 7.760597 7.291208 18 C 5.179652 7.298709 1.376074 6.856901 6.481161 19 C 8.123492 10.249056 6.472283 1.163106 8.961505 20 C 5.543230 7.773827 2.454793 5.390106 6.759358 21 C 6.428054 8.687618 3.724289 4.831489 7.607567 22 C 7.140857 9.393427 4.867670 3.508739 8.206841 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278059 8.416190 4.238680 3.510314 7.233300 25 C 5.461803 7.628881 2.857958 4.833288 6.554323 26 C 3.973127 4.237702 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415146 4.607967 28 C 5.374677 4.788534 6.517169 12.725479 5.426393 29 C 6.075612 5.274468 7.189313 13.820899 6.123905 30 C 5.844865 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757729 5.332416 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089024 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833191 8.878426 3.348575 7.721188 8.143077 37 H 6.789376 9.014203 4.065528 5.637403 8.000915 38 H 7.960808 10.200362 5.828473 3.488161 8.998049 39 H 6.553256 8.562924 4.881166 3.491555 7.378169 40 H 5.082666 7.124931 2.510171 5.649857 6.142098 41 H 4.087129 4.311840 4.908374 10.601512 4.392291 42 H 7.014006 5.981913 8.265830 14.819541 6.933744 43 H 6.649474 5.951442 7.426412 14.619589 6.870478 44 H 3.259905 3.972064 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583565 6.837726 2.961512 9.584256 6.563032 47 H 6.612394 7.834055 3.474205 10.542283 7.678918 48 H 6.031913 6.810612 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157781 4.731242 4.782364 3.914766 4.693072 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891196 9.230873 20 C 7.302621 5.296239 5.227623 4.916970 5.465818 21 C 8.277818 6.320316 6.464064 6.130412 6.765714 22 C 9.145683 7.396442 7.525164 7.324781 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905340 24 C 8.270963 6.769330 6.535597 6.570652 6.833231 25 C 7.307348 5.578847 5.286447 5.210644 5.525603 26 C 3.187484 2.502484 1.520228 2.534755 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700319 29 C 4.499371 5.047048 4.346427 5.135892 5.141430 30 C 4.216908 4.365987 3.844300 4.425988 4.669970 31 C 3.567979 3.092201 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804596 5.818221 34 H 4.332336 2.655348 1.921439 2.481888 3.060532 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684904 5.841263 4.953399 5.698792 37 H 8.520520 6.465027 6.754736 6.299440 7.054213 38 H 9.978351 8.251572 8.485376 8.259169 8.860077 39 H 8.524656 7.238985 6.883351 7.046530 7.167087 40 H 6.771520 5.112183 4.579715 4.582262 4.737721 41 H 3.838564 3.799114 2.721611 3.875423 3.839130 42 H 5.323756 6.092047 5.430716 6.189908 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717198 1.402933 22 C 5.972016 4.410612 3.771937 2.451386 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451936 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863994 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411027 7.713876 32 H 6.739376 7.894318 6.994677 8.745341 7.059655 33 H 5.679147 7.568719 7.151870 11.172789 7.997382 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026050 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834813 10.572077 43 H 6.508521 8.761326 8.637669 13.546559 9.826084 44 H 3.365429 5.085532 4.956771 9.801681 6.065378 45 H 2.553875 3.867077 3.481358 8.045468 4.411942 46 H 2.756371 4.800558 4.171948 8.521962 5.053760 47 H 2.703925 4.534185 4.422465 9.434048 5.598215 48 H 3.435145 5.727662 5.398547 10.192758 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954987 7.855397 6.654577 27 C 8.633073 9.528065 9.278426 8.067605 6.997939 28 C 10.019394 10.912665 10.638100 9.406799 8.363913 29 C 10.783246 11.777616 11.630054 10.452828 9.326672 30 C 10.267819 11.365256 11.381504 10.296972 9.078108 31 C 8.911574 10.035404 10.113940 9.080402 7.826862 32 H 7.815052 8.242717 7.965922 7.218394 6.735220 33 H 9.003851 9.957548 10.011645 9.117078 8.071527 34 H 5.037923 5.927036 5.773606 4.665938 3.477657 35 H 6.797532 8.063917 8.384377 7.524867 6.151453 36 H 2.939955 4.261263 5.278522 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182393 8.961106 8.579664 7.317741 6.351702 42 H 11.861981 12.843991 12.667139 11.470233 10.367494 43 H 11.001617 12.151914 12.251219 11.212002 9.959648 44 H 7.011075 8.165898 8.486418 7.727016 6.498545 45 H 5.331033 6.429762 6.739303 6.040869 4.858972 46 H 6.418154 7.396987 7.259360 6.092517 4.865235 47 H 6.812545 7.961428 8.093351 7.110576 5.799033 48 H 7.820031 8.912544 8.891832 7.767240 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475631 3.844172 3.842938 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273451 9.077550 10.450603 11.100095 10.459768 38 H 9.979031 10.546947 11.932391 12.768466 12.311800 39 H 8.082392 8.108494 9.392276 10.531067 10.517870 40 H 5.845016 6.075992 7.420127 8.429795 8.270158 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466230 5.684616 6.107066 5.411058 46 H 3.330418 3.686630 4.789002 5.494760 5.261224 47 H 4.010463 4.750095 5.682121 6.005819 5.437565 48 H 2.665610 3.207449 3.968768 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948037 4.905846 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826260 8.696704 8.495384 5.183620 5.218129 37 H 9.080043 8.276696 9.182682 5.566874 6.814256 38 H 10.967371 8.990354 10.795882 6.949320 8.936981 39 H 9.379705 7.272008 9.393615 4.964567 8.061607 40 H 7.076887 6.391853 7.492053 2.708578 5.603826 41 H 3.371056 5.069984 4.050943 3.173843 4.530286 42 H 3.392062 7.770680 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957579 6.553600 4.570695 44 H 2.790855 5.162017 2.696436 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549037 3.051991 46 H 4.262054 7.297025 6.143955 2.625831 3.063587 47 H 4.436293 8.521726 6.748871 3.875791 2.519325 48 H 3.083325 7.767557 5.618453 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738289 10.001007 7.256684 5.387779 42 H 11.086180 12.184640 13.839241 11.506449 9.451101 43 H 9.709749 11.110122 13.067600 11.484893 9.192065 44 H 5.972025 7.013520 8.967409 8.253065 6.073545 45 H 4.766382 5.423586 7.242300 6.626330 4.570938 46 H 5.816779 6.864186 8.428455 6.312130 3.970637 47 H 5.434121 7.013607 8.902065 7.516043 5.117407 48 H 6.732827 8.113099 9.909843 8.021482 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501836 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524723 6.459278 6.096526 4.759945 4.396382 47 H 4.917931 6.929748 6.018900 4.919118 4.841878 48 H 3.562173 5.192644 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753656576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209772864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000218 -0.000003292 -0.000002172 2 9 -0.000000395 -0.000001562 -0.000000896 3 9 0.000002372 0.000003132 0.000001485 4 8 0.000000710 0.000000824 0.000000392 5 7 -0.000002162 0.000000717 0.000000925 6 7 -0.000002372 0.000001551 0.000001634 7 7 -0.000002931 0.000002351 0.000002346 8 7 0.000000460 -0.000000987 -0.000000712 9 7 -0.000000041 0.000001688 0.000001147 10 6 -0.000002846 0.000002410 0.000002298 11 6 -0.000002441 0.000001382 0.000001613 12 6 -0.000001566 -0.000000497 0.000000084 13 6 0.000000254 -0.000000029 -0.000000138 14 6 0.000000790 -0.000001369 -0.000001039 15 6 0.000002539 -0.000001049 -0.000001294 16 6 0.000000311 -0.000001702 -0.000001337 17 6 -0.000000465 -0.000002834 -0.000001825 18 6 -0.000000013 -0.000001675 -0.000001034 19 6 -0.000000089 0.000001121 0.000000739 20 6 -0.000000033 -0.000000943 -0.000000528 21 6 -0.000000876 -0.000001376 -0.000000843 22 6 -0.000000791 -0.000000770 -0.000000298 23 6 -0.000000113 0.000000470 0.000000303 24 6 0.000000731 0.000000935 0.000000432 25 6 0.000000691 0.000000254 0.000000050 26 6 0.000000574 0.000000370 0.000000097 27 6 0.000001390 0.000001566 0.000000639 28 6 0.000001690 0.000001924 0.000000992 29 6 0.000001363 0.000001249 0.000000451 30 6 0.000000616 0.000000057 -0.000000172 31 6 0.000000152 -0.000000372 -0.000000167 32 1 -0.000003216 0.000003202 0.000002909 33 1 -0.000002378 0.000000891 0.000001172 34 1 0.000000598 0.000000474 0.000000258 35 1 0.000000395 -0.000002001 -0.000001462 36 1 -0.000000795 -0.000003566 -0.000002162 37 1 -0.000001512 -0.000002291 -0.000001166 38 1 -0.000001486 -0.000001119 -0.000000376 39 1 0.000001352 0.000001840 0.000000908 40 1 0.000001351 0.000000643 0.000000083 41 1 0.000001604 0.000002158 0.000001007 42 1 0.000001604 0.000001604 0.000000662 43 1 0.000000283 -0.000000556 -0.000000460 44 1 -0.000001952 -0.000001010 -0.000000285 45 1 -0.000001832 -0.000000716 -0.000000001 46 1 0.000002907 -0.000000340 -0.000000965 47 1 0.000002940 -0.000001938 -0.000002028 48 1 0.000002846 -0.000000820 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001479 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 0.000000039 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -5.91D-12 DEPred=-9.56D-12 R= 6.18D-01 Trust test= 6.18D-01 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.87695440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.634990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862108 5.947820 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275758 11.919163 10 6 0 3.051924 11.675312 5.531695 11 6 0 1.478424 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423703 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036641 5.325516 10.352124 24 6 0 2.254653 5.360322 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018656 11.706867 6.015552 33 1 0 0.832308 12.479279 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975451 37 1 0 -0.985512 6.858424 10.482488 38 1 0 0.698648 5.841857 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458387 5.944539 7.063049 41 1 0 1.968576 8.716731 2.471411 42 1 0 0.527759 10.969066 -0.887537 43 1 0 -1.546209 11.552202 0.428221 44 1 0 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6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581417 9.433486 4.692536 5.971657 21 C 4.701471 8.664034 10.771542 6.005366 6.943316 22 C 6.076017 9.885450 11.550583 6.884261 7.844891 23 C 6.760732 10.151466 11.126324 6.686703 7.898269 24 C 6.290505 9.250263 9.836082 5.538526 7.058387 25 C 4.973171 7.935836 8.919432 4.408853 6.047622 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558654 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220651 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671779 11.301112 6.508269 7.186883 38 H 6.778390 10.746526 12.590833 7.903389 8.684945 39 H 7.116039 9.694856 9.675320 5.733492 7.398516 40 H 4.910517 7.321671 7.927378 3.573664 5.574342 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117377 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540791 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054766 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123489 10.249056 6.472282 1.163106 8.961504 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074984 9.270473 5.075588 2.592414 8.036619 24 C 6.278086 8.416220 4.238682 3.510313 7.233331 25 C 5.461832 7.628913 2.857961 4.833288 6.554355 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415143 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123899 30 C 5.844861 5.255017 6.664906 13.702741 6.084063 31 C 4.863502 4.757730 5.332414 12.488343 5.351302 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096888 12.160638 3.145877 34 H 3.215205 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789317 9.014141 4.065521 5.637404 8.000853 38 H 7.960760 10.200311 5.828469 3.488161 8.997997 39 H 6.553306 8.562980 4.881170 3.491554 7.378227 40 H 5.082726 7.124994 2.510178 5.649857 6.142162 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819538 6.933738 43 H 6.649471 5.951441 7.426411 14.619586 6.870475 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474206 10.542282 7.678919 48 H 6.031910 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255325 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465818 21 C 8.277785 6.320291 6.464048 6.130407 6.765717 22 C 9.145654 7.396422 7.525151 7.324776 7.873889 23 C 9.144784 7.595418 7.558362 7.516198 7.905337 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307376 5.578866 5.286458 5.210647 5.525596 26 C 3.187489 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520463 6.464984 6.754710 6.299431 7.054218 38 H 9.978306 8.251541 8.485356 8.259163 8.860080 39 H 8.524704 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579741 4.582269 4.737709 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994671 8.745340 7.059649 33 H 5.679146 7.568708 7.151864 11.172788 7.997377 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065376 45 H 2.553873 3.867065 3.481352 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521957 5.053758 47 H 2.703927 4.534194 4.422470 9.434048 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406811 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911558 10.035390 10.113936 9.080411 7.826872 32 H 7.815013 8.242682 7.965920 7.218428 6.735255 33 H 9.003820 9.957521 10.011643 9.117102 8.071553 34 H 5.037908 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384375 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001601 12.151900 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486416 7.727033 6.498563 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418157 7.396988 7.259355 6.092507 4.865225 47 H 6.812558 7.961438 8.093352 7.110567 5.799023 48 H 7.820031 8.912544 8.891828 7.767233 6.490861 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219949 7.009747 7.080829 33 H 3.016671 3.475639 3.844179 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311779 39 H 8.082411 8.108515 9.392297 10.531088 10.517889 40 H 5.845041 6.076019 7.420154 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466230 5.684614 6.107063 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010464 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905853 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696691 8.495370 5.183617 5.218130 37 H 9.080016 8.276631 9.182629 5.566851 6.814246 38 H 10.967351 8.990298 10.795840 6.949302 8.936974 39 H 9.379722 7.272072 9.393659 4.964585 8.061613 40 H 7.076909 6.391921 7.492104 2.708609 5.603833 41 H 3.371056 5.069978 4.050951 3.173845 4.530288 42 H 3.392062 7.770672 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143965 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256708 5.387809 42 H 11.086178 12.184614 13.839221 11.506470 9.451125 43 H 9.709745 11.110095 13.067579 11.484911 9.192086 44 H 5.972017 7.013480 8.967380 8.253094 6.073581 45 H 4.766370 5.423540 7.242268 6.626363 4.570980 46 H 5.816782 6.864190 8.428458 6.312117 3.970620 47 H 5.434131 7.013626 8.902080 7.516027 5.117385 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756827970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212944137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000024 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000310 -0.000003258 -0.000002084 2 9 -0.000000515 -0.000001508 -0.000000925 3 9 0.000002398 0.000003110 0.000001488 4 8 0.000000671 0.000000896 0.000000413 5 7 -0.000002080 0.000000791 0.000001181 6 7 -0.000002464 0.000001432 0.000001481 7 7 -0.000002938 0.000002437 0.000002266 8 7 0.000000383 -0.000001009 -0.000000855 9 7 -0.000000049 0.000001667 0.000001149 10 6 -0.000002925 0.000002400 0.000002435 11 6 -0.000002580 0.000001189 0.000001382 12 6 -0.000001420 -0.000000213 0.000000187 13 6 0.000000114 -0.000000144 -0.000000086 14 6 0.000000884 -0.000001248 -0.000001120 15 6 0.000002464 -0.000001118 -0.000001395 16 6 0.000000509 -0.000001803 -0.000001153 17 6 -0.000000469 -0.000002897 -0.000001761 18 6 -0.000000052 -0.000001545 -0.000001171 19 6 -0.000000239 0.000001252 0.000000603 20 6 -0.000000084 -0.000000900 -0.000000657 21 6 -0.000000843 -0.000001465 -0.000000555 22 6 -0.000000793 -0.000000800 -0.000000315 23 6 0.000000052 0.000000367 0.000000361 24 6 0.000000739 0.000000940 0.000000617 25 6 0.000000833 0.000000252 -0.000000055 26 6 0.000000635 0.000000345 0.000000071 27 6 0.000001272 0.000001530 0.000000771 28 6 0.000001678 0.000002005 0.000000801 29 6 0.000001282 0.000001236 0.000000535 30 6 0.000000581 0.000000033 -0.000000055 31 6 0.000000377 -0.000000380 -0.000000449 32 1 -0.000003172 0.000003191 0.000002946 33 1 -0.000002330 0.000000911 0.000001194 34 1 0.000000567 0.000000530 0.000000120 35 1 0.000000446 -0.000002045 -0.000001446 36 1 -0.000000876 -0.000003553 -0.000002156 37 1 -0.000001543 -0.000002336 -0.000001170 38 1 -0.000001517 -0.000001141 -0.000000426 39 1 0.000001341 0.000001897 0.000000888 40 1 0.000001362 0.000000670 0.000000104 41 1 0.000001640 0.000002127 0.000001040 42 1 0.000001621 0.000001594 0.000000664 43 1 0.000000312 -0.000000572 -0.000000442 44 1 -0.000001896 -0.000001080 -0.000000147 45 1 -0.000001817 -0.000000713 -0.000000060 46 1 0.000002941 -0.000000332 -0.000000946 47 1 0.000002967 -0.000001914 -0.000002016 48 1 0.000002845 -0.000000829 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001481 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 0.000000048 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= 3.23D-11 DEPred=-9.63D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.12222090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.359337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979333 6.700014 2 9 0 -2.025395 10.793246 2.825098 3 9 0 2.451657 9.492836 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086031 11.149277 5.102093 6 7 0 2.097045 10.862110 5.947820 7 7 0 2.723945 12.460350 4.473061 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815126 4.275763 11.919166 10 6 0 3.051935 11.675305 5.531690 11 6 0 1.478439 12.094206 4.228374 12 6 0 -0.145743 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387629 8.317747 4.367631 15 6 0 -1.372948 7.095185 3.442901 16 6 0 -1.517968 7.870665 5.795373 17 6 0 -2.201401 7.295542 8.057924 18 6 0 -0.887284 7.037198 7.762378 19 6 0 3.017751 4.747227 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088994 6.423660 10.051638 22 6 0 0.858272 5.861439 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254675 5.360368 8.967740 25 6 0 1.298037 5.921824 8.135595 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811696 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018667 11.706859 6.015548 33 1 0 0.832326 12.479268 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950305 4.120635 36 1 0 -2.739356 7.102429 8.975450 37 1 0 -0.985553 6.858344 10.482485 38 1 0 0.698609 5.841781 11.965728 39 1 0 3.168235 4.945612 8.554083 40 1 0 1.458425 5.944615 7.063060 41 1 0 1.968568 8.716721 2.471407 42 1 0 0.527751 10.969052 -0.887544 43 1 0 -1.546210 11.552203 0.428219 44 1 0 -0.971795 11.058754 4.865908 45 1 0 -0.284873 10.075116 6.172403 46 1 0 -0.491647 6.482802 3.646400 47 1 0 -2.267376 6.486092 3.597066 48 1 0 -1.343699 7.408184 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409655 3.872007 5.494768 2.820818 0.000000 6 N 5.900396 5.172102 6.070839 3.049362 1.349025 7 N 7.599729 5.296342 5.338198 4.397072 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042053 8.930293 10.058114 10 C 7.183450 5.820906 5.936129 3.981184 2.079912 11 C 6.562105 3.992309 5.022230 3.733592 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296617 9.523714 4.946851 5.864761 18 C 2.542175 6.307132 8.760775 4.033854 5.280178 19 C 8.185551 11.506150 12.151092 7.896970 9.060637 20 C 3.980607 7.581422 9.433486 4.692539 5.971662 21 C 4.701471 8.664053 10.771558 6.005384 6.943352 22 C 6.076017 9.885466 11.550597 6.884277 7.844921 23 C 6.760733 10.151470 11.126325 6.686706 7.898271 24 C 6.290508 9.250254 9.836067 5.538513 7.058358 25 C 4.973174 7.935826 8.919415 4.408838 6.047590 26 C 5.252985 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845136 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794861 4.640921 31 C 5.589406 1.356428 4.072390 3.682822 3.634044 32 H 7.972930 6.895240 6.558668 4.701454 3.121802 33 H 6.741820 3.376792 4.812244 4.220640 2.134195 34 H 4.089757 4.771523 5.745772 0.977842 3.212108 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208238 10.603323 6.008392 6.783322 37 H 4.427793 8.671811 11.301140 6.508298 7.186945 38 H 6.778389 10.746550 12.590856 7.903412 8.684993 39 H 7.116042 9.694838 9.675293 5.733468 7.398464 40 H 4.910522 7.321649 7.927345 3.573626 5.574279 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597789 5.988425 6.018298 43 H 7.362236 2.559426 4.513481 5.764925 5.379232 44 H 4.116300 2.312028 6.117384 3.363946 2.073313 45 H 3.467066 3.840518 6.736786 2.723478 2.044203 46 H 4.223226 4.648317 5.540778 2.597673 5.136546 47 H 3.519781 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369985 0.000000 9 N 9.054764 11.118572 7.617961 0.000000 10 C 1.321463 1.358149 5.684376 9.804874 0.000000 11 C 2.203912 1.321067 5.609525 11.213227 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686648 15 C 5.701332 6.828671 3.158160 10.330166 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970727 7.986584 2.304866 7.760597 7.291209 18 C 5.179651 7.298709 1.376074 6.856900 6.481161 19 C 8.123488 10.249052 6.472283 1.163106 8.961501 20 C 5.543228 7.773826 2.454793 5.390106 6.759356 21 C 6.428058 8.687622 3.724290 4.831488 7.607571 22 C 7.140859 9.393430 4.867671 3.508739 8.206844 23 C 7.074985 9.270471 5.075589 2.592414 8.036618 24 C 6.278051 8.416180 4.238680 3.510313 7.233290 25 C 5.461794 7.628872 2.857958 4.833288 6.554313 26 C 3.973128 4.237703 4.397291 11.261239 4.555882 27 C 4.306034 4.256419 5.162084 11.415145 4.607969 28 C 5.374680 4.788535 6.517169 12.725479 5.426396 29 C 6.075614 5.274471 7.189313 13.820898 6.123907 30 C 5.844867 5.255020 6.664907 13.702744 6.084068 31 C 4.863506 4.757730 5.332415 12.488346 5.351305 32 H 2.100195 2.150191 6.305847 9.492910 1.081520 33 H 3.231397 2.149503 6.096886 12.160635 3.145877 34 H 3.215205 4.952780 1.886205 8.089023 4.320763 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833193 8.878428 3.348575 7.721188 8.143079 37 H 6.789384 9.014212 4.065529 5.637402 8.000924 38 H 7.960813 10.200368 5.828474 3.488160 8.998055 39 H 6.553243 8.562910 4.881165 3.491555 7.378154 40 H 5.082652 7.124917 2.510170 5.649856 6.142083 41 H 4.087131 4.311840 4.908373 10.601512 4.392292 42 H 7.014008 5.981915 8.265830 14.819541 6.933748 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056101 10.893670 4.124779 45 H 2.518597 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612394 7.834054 3.474205 10.542284 7.678917 48 H 6.031914 6.810611 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157783 4.731244 4.782365 3.914766 4.693071 18 C 6.607507 4.329355 4.228262 3.662575 4.347080 19 C 10.255323 8.881936 8.854907 8.891195 9.230874 20 C 7.302621 5.296240 5.227624 4.916970 5.465818 21 C 8.277822 6.320320 6.464067 6.130413 6.765714 22 C 9.145686 7.396446 7.525166 7.324781 7.873888 23 C 9.144784 7.595420 7.558365 7.516200 7.905341 24 C 8.270955 6.769326 6.535595 6.570652 6.833233 25 C 7.307340 5.578843 5.286444 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499372 5.047049 4.346427 5.135892 5.141429 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567979 3.092201 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818220 34 H 4.332334 2.655348 1.921438 2.481888 3.060532 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077275 5.684906 5.841264 4.953399 5.698791 37 H 8.520529 6.465035 6.754741 6.299442 7.054212 38 H 9.978357 8.251577 8.485379 8.259170 8.860076 39 H 8.524645 7.238978 6.883347 7.046529 7.167090 40 H 6.771508 5.112175 4.579710 4.582262 4.737725 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189908 6.113285 43 H 4.887069 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217692 5.717800 10.209229 6.708568 27 C 4.869855 7.216867 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526251 12.819069 9.499195 30 C 5.863994 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574174 11.411026 7.713876 32 H 6.739376 7.894318 6.994676 8.745335 7.059652 33 H 5.679147 7.568721 7.151870 11.172786 7.997381 34 H 2.424750 4.144304 3.120730 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174699 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890857 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572077 43 H 6.508522 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085535 4.956772 9.801680 6.065379 45 H 2.553875 3.867079 3.481359 8.045467 4.411942 46 H 2.756372 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534183 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970797 9.003476 8.954986 7.855395 6.654575 27 C 8.633075 9.528067 9.278426 8.067603 6.997937 28 C 10.019397 10.912667 10.638101 9.406797 8.363910 29 C 10.783249 11.777618 11.630054 10.452826 9.326670 30 C 10.267822 11.365258 11.381504 10.296970 9.078106 31 C 8.911576 10.035405 10.113939 9.080400 7.826860 32 H 7.815055 8.242719 7.965918 7.218382 6.735210 33 H 9.003855 9.957551 10.011643 9.117071 8.071521 34 H 5.037925 5.927038 5.773606 4.665936 3.477655 35 H 6.797533 8.063917 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182395 8.961108 8.579664 7.317739 6.351699 42 H 11.861984 12.843993 12.667139 11.470231 10.367492 43 H 11.001619 12.151916 12.251219 11.212000 9.959646 44 H 7.011079 8.165901 8.486417 7.727013 6.498542 45 H 5.331038 6.429765 6.739302 6.040865 4.858967 46 H 6.418155 7.396988 7.259361 6.092520 4.865238 47 H 6.812544 7.961427 8.093352 7.110579 5.799036 48 H 7.820031 8.912545 8.891833 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219960 7.009757 7.080835 33 H 3.016662 3.475629 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292412 9.588925 10.018011 9.196488 37 H 8.273455 9.077554 10.450608 11.100100 10.459773 38 H 9.979034 10.546950 11.932395 12.768469 12.311804 39 H 8.082388 8.108490 9.392271 10.531063 10.517866 40 H 5.845012 6.075986 7.420122 8.429790 8.270154 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330417 3.686629 4.789000 5.494758 5.261223 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207448 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948036 4.905844 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826261 8.696705 8.495387 5.183621 5.218129 37 H 9.080047 8.276705 9.182692 5.566878 6.814257 38 H 10.967375 8.990360 10.795888 6.949323 8.936981 39 H 9.379701 7.271991 9.393604 4.964563 8.061606 40 H 7.076883 6.391837 7.492042 2.708571 5.603825 41 H 3.371056 5.069987 4.050940 3.173843 4.530286 42 H 3.392062 7.770684 4.605266 6.933631 6.069755 43 H 2.137511 7.887332 3.957580 6.553600 4.570695 44 H 2.790855 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549037 3.051991 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748870 3.875792 2.519325 48 H 3.083324 7.767557 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738293 10.001011 7.256680 5.387773 42 H 11.086180 12.184644 13.839245 11.506446 9.451096 43 H 9.709750 11.110126 13.067603 11.484890 9.192061 44 H 5.972028 7.013527 8.967414 8.253059 6.073538 45 H 4.766385 5.423595 7.242305 6.626324 4.570930 46 H 5.816778 6.864185 8.428454 6.312134 3.970641 47 H 5.434119 7.013604 8.902062 7.516047 5.117412 48 H 6.732826 8.113099 9.909843 8.021484 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501836 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753785626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209901943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3090 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2231 1102. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000173 -0.000003309 -0.000002166 2 9 -0.000000404 -0.000001559 -0.000000895 3 9 0.000002363 0.000003137 0.000001490 4 8 0.000000714 0.000000819 0.000000367 5 7 -0.000002218 0.000000712 0.000000885 6 7 -0.000002322 0.000001522 0.000001685 7 7 -0.000002958 0.000002302 0.000002376 8 7 0.000000496 -0.000000997 -0.000000709 9 7 -0.000000052 0.000001697 0.000001136 10 6 -0.000002844 0.000002472 0.000002241 11 6 -0.000002353 0.000001443 0.000001625 12 6 -0.000001600 -0.000000542 0.000000081 13 6 0.000000276 -0.000000033 -0.000000130 14 6 0.000000788 -0.000001389 -0.000001029 15 6 0.000002544 -0.000001036 -0.000001285 16 6 0.000000253 -0.000001664 -0.000001385 17 6 -0.000000476 -0.000002828 -0.000001834 18 6 -0.000000049 -0.000001687 -0.000000961 19 6 0.000000051 0.000001035 0.000000861 20 6 -0.000000038 -0.000000944 -0.000000515 21 6 -0.000000904 -0.000001351 -0.000000871 22 6 -0.000000879 -0.000000724 -0.000000277 23 6 -0.000000140 0.000000483 0.000000297 24 6 0.000000739 0.000000941 0.000000320 25 6 0.000000667 0.000000263 0.000000031 26 6 0.000000576 0.000000369 0.000000110 27 6 0.000001417 0.000001567 0.000000611 28 6 0.000001681 0.000001924 0.000001003 29 6 0.000001374 0.000001245 0.000000453 30 6 0.000000631 0.000000058 -0.000000196 31 6 0.000000131 -0.000000359 -0.000000161 32 1 -0.000003236 0.000003198 0.000002902 33 1 -0.000002387 0.000000882 0.000001173 34 1 0.000000591 0.000000473 0.000000275 35 1 0.000000391 -0.000001995 -0.000001463 36 1 -0.000000774 -0.000003568 -0.000002178 37 1 -0.000001498 -0.000002291 -0.000001172 38 1 -0.000001483 -0.000001117 -0.000000351 39 1 0.000001373 0.000001823 0.000000902 40 1 0.000001348 0.000000640 0.000000076 41 1 0.000001603 0.000002158 0.000001009 42 1 0.000001601 0.000001603 0.000000669 43 1 0.000000280 -0.000000556 -0.000000460 44 1 -0.000001957 -0.000000999 -0.000000299 45 1 -0.000001837 -0.000000718 0.000000023 46 1 0.000002910 -0.000000343 -0.000000965 47 1 0.000002938 -0.000001940 -0.000002028 48 1 0.000002847 -0.000000819 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001480 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 0.000000048 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= -4.27D-11 DEPred=-1.36D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.47392506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000163 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.542678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793234 2.825096 3 9 0 2.451671 9.492859 0.044065 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862108 5.947819 7 7 0 2.723927 12.460364 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675312 5.531694 11 6 0 1.478423 12.094216 4.228385 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088970 6.423706 10.051640 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254652 5.360319 8.967732 25 6 0 1.298015 5.921777 8.135587 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340235 9.811710 0.731406 29 6 0 0.380229 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143190 32 1 0 4.018656 11.706868 6.015551 33 1 0 0.832306 12.479280 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739350 7.102437 8.975451 37 1 0 -0.985510 6.858429 10.482488 38 1 0 0.698650 5.841862 11.965734 39 1 0 3.168193 4.945525 8.554071 40 1 0 1.458385 5.944534 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527760 10.969066 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058745 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597057 48 1 0 -1.343686 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070825 3.049360 1.349025 7 N 7.599717 5.296342 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042051 8.930290 10.058115 10 C 7.183439 5.820905 5.936117 3.981187 2.079912 11 C 6.562093 3.992310 5.022231 3.733601 1.345459 12 C 4.052527 3.007924 5.791906 2.422980 1.441442 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506146 12.151091 7.896967 9.060638 20 C 3.980606 7.581417 9.433486 4.692535 5.971657 21 C 4.701471 8.664033 10.771541 6.005364 6.943314 22 C 6.076017 9.885449 11.550582 6.884260 7.844889 23 C 6.760732 10.151466 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836083 5.538527 7.058390 25 C 4.973171 7.935836 8.919432 4.408854 6.047625 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558652 4.701456 3.121802 33 H 6.741806 3.376793 4.812253 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427795 8.671777 11.301111 6.508267 7.186879 38 H 6.778390 10.746525 12.590831 7.903388 8.684943 39 H 7.116039 9.694857 9.675322 5.733494 7.398520 40 H 4.910516 7.321673 7.927380 3.573666 5.574346 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117377 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369989 0.000000 9 N 9.054766 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804879 0.000000 11 C 2.203912 1.321067 5.609528 11.213230 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464170 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249057 6.472282 1.163106 8.961505 20 C 5.543224 7.773823 2.454793 5.390105 6.759354 21 C 6.428016 8.687580 3.724285 4.831489 7.607528 22 C 7.140824 9.393394 4.867667 3.508739 8.206806 23 C 7.074985 9.270474 5.075588 2.592414 8.036620 24 C 6.278089 8.416224 4.238682 3.510313 7.233335 25 C 5.461835 7.628916 2.857961 4.833287 6.554359 26 C 3.973123 4.237705 4.397290 11.261236 4.555879 27 C 4.306024 4.256419 5.162085 11.415143 4.607962 28 C 5.374668 4.788532 6.517170 12.725477 5.426385 29 C 6.075604 5.274466 7.189313 13.820896 6.123898 30 C 5.844860 5.255017 6.664906 13.702741 6.084062 31 C 4.863502 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096888 12.160638 3.145877 34 H 3.215205 4.952788 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789313 9.014138 4.065520 5.637404 8.000849 38 H 7.960757 10.200309 5.828468 3.488161 8.997994 39 H 6.553310 8.562986 4.881170 3.491554 7.378232 40 H 5.082731 7.125000 2.510178 5.649857 6.142168 41 H 4.087120 4.311842 4.908375 10.601509 4.392285 42 H 7.013998 5.981910 8.265830 14.819538 6.933737 43 H 6.649470 5.951441 7.426411 14.619586 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136071 3.755719 46 H 5.583563 6.837733 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474206 10.542282 7.678919 48 H 6.031909 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277783 6.320289 6.464047 6.130406 6.765717 22 C 9.145653 7.396420 7.525150 7.324776 7.873889 23 C 9.144785 7.595418 7.558362 7.516198 7.905337 24 C 8.270992 6.769347 6.535607 6.570654 6.833224 25 C 7.307378 5.578867 5.286459 5.210647 5.525596 26 C 3.187489 2.502482 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365984 3.844299 4.425988 4.669973 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804601 5.818228 34 H 4.332342 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684894 5.841259 4.953399 5.698797 37 H 8.520460 6.464981 6.754708 6.299430 7.054218 38 H 9.978303 8.251539 8.485355 8.259162 8.860080 39 H 8.524709 7.239017 6.883371 7.046534 7.167077 40 H 6.771581 5.112225 4.579743 4.582269 4.737708 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092043 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718162 1.402675 26 C 3.850568 6.217688 5.717797 10.209226 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411023 7.713872 32 H 6.739376 7.894308 6.994672 8.745341 7.059650 33 H 5.679146 7.568707 7.151864 11.172788 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065375 45 H 2.553872 3.867065 3.481351 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534195 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855407 6.654589 27 C 8.633058 9.528051 9.278424 8.067617 6.997953 28 C 10.019379 10.912651 10.638098 9.406811 8.363926 29 C 10.783231 11.777602 11.630052 10.452839 9.326685 30 C 10.267803 11.365242 11.381501 10.296982 9.078119 31 C 8.911557 10.035389 10.113936 9.080412 7.826873 32 H 7.815011 8.242680 7.965922 7.218432 6.735259 33 H 9.003818 9.957519 10.011644 9.117104 8.071556 34 H 5.037907 5.927022 5.773602 4.665948 3.477671 35 H 6.797527 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579663 7.317754 6.351717 42 H 11.861966 12.843976 12.667137 11.470245 10.367506 43 H 11.001600 12.151900 12.251216 11.212011 9.959658 44 H 7.011051 8.165879 8.486416 7.727034 6.498565 45 H 5.331005 6.429739 6.739302 6.040890 4.858995 46 H 6.418157 7.396988 7.259355 6.092506 4.865224 47 H 6.812559 7.961439 8.093352 7.110567 5.799022 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219948 7.009745 7.080827 33 H 3.016671 3.475640 3.844179 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077524 10.450577 11.100068 10.459740 38 H 9.979010 10.546925 11.932370 12.768444 12.311778 39 H 8.082412 8.108517 9.392299 10.531089 10.517890 40 H 5.845043 6.076021 7.420156 8.429821 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684614 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905854 0.000000 35 H 2.820244 7.100361 4.729304 3.486572 0.000000 36 H 7.826255 8.696691 8.495370 5.183616 5.218130 37 H 9.080014 8.276627 9.182625 5.566850 6.814245 38 H 10.967349 8.990295 10.795837 6.949301 8.936974 39 H 9.379723 7.272078 9.393664 4.964586 8.061613 40 H 7.076910 6.391927 7.492109 2.708612 5.603833 41 H 3.371056 5.069976 4.050952 3.173845 4.530288 42 H 3.392062 7.770671 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143966 2.625831 3.063587 47 H 4.436293 8.521726 6.748877 3.875793 2.519324 48 H 3.083327 7.767553 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738264 10.000987 7.256709 5.387811 42 H 11.086179 12.184612 13.839219 11.506472 9.451127 43 H 9.709745 11.110093 13.067577 11.484912 9.192087 44 H 5.972016 7.013477 8.967378 8.253096 6.073583 45 H 4.766370 5.423537 7.242265 6.626365 4.570983 46 H 5.816782 6.864191 8.428458 6.312116 3.970618 47 H 5.434132 7.013627 8.902081 7.516026 5.117383 48 H 6.732832 8.113101 9.909844 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756911298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213027458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000030 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2794 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3054 1690. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000296 -0.000003264 -0.000002060 2 9 -0.000000545 -0.000001502 -0.000000908 3 9 0.000002383 0.000003115 0.000001502 4 8 0.000000685 0.000000898 0.000000426 5 7 -0.000002167 0.000000783 0.000001168 6 7 -0.000002410 0.000001397 0.000001559 7 7 -0.000002993 0.000002364 0.000002338 8 7 0.000000452 -0.000001026 -0.000000883 9 7 -0.000000063 0.000001673 0.000001137 10 6 -0.000002903 0.000002477 0.000002342 11 6 -0.000002483 0.000001256 0.000001324 12 6 -0.000001416 -0.000000206 0.000000186 13 6 0.000000085 -0.000000190 -0.000000071 14 6 0.000000908 -0.000001221 -0.000001134 15 6 0.000002446 -0.000001129 -0.000001405 16 6 0.000000441 -0.000001792 -0.000001171 17 6 -0.000000471 -0.000002890 -0.000001784 18 6 -0.000000087 -0.000001559 -0.000001091 19 6 -0.000000131 0.000001192 0.000000700 20 6 -0.000000078 -0.000000895 -0.000000664 21 6 -0.000000858 -0.000001458 -0.000000592 22 6 -0.000000888 -0.000000754 -0.000000287 23 6 0.000000035 0.000000376 0.000000322 24 6 0.000000751 0.000000939 0.000000542 25 6 0.000000794 0.000000279 -0.000000064 26 6 0.000000643 0.000000339 0.000000070 27 6 0.000001277 0.000001529 0.000000763 28 6 0.000001685 0.000002017 0.000000772 29 6 0.000001288 0.000001224 0.000000553 30 6 0.000000585 0.000000035 -0.000000063 31 6 0.000000394 -0.000000376 -0.000000485 32 1 -0.000003189 0.000003174 0.000002956 33 1 -0.000002344 0.000000909 0.000001198 34 1 0.000000567 0.000000534 0.000000108 35 1 0.000000449 -0.000002046 -0.000001444 36 1 -0.000000875 -0.000003543 -0.000002169 37 1 -0.000001522 -0.000002336 -0.000001166 38 1 -0.000001501 -0.000001137 -0.000000399 39 1 0.000001359 0.000001874 0.000000889 40 1 0.000001366 0.000000653 0.000000111 41 1 0.000001642 0.000002125 0.000001047 42 1 0.000001622 0.000001594 0.000000667 43 1 0.000000310 -0.000000572 -0.000000438 44 1 -0.000001903 -0.000001075 -0.000000140 45 1 -0.000001815 -0.000000718 -0.000000055 46 1 0.000002951 -0.000000334 -0.000000942 47 1 0.000002973 -0.000001909 -0.000002014 48 1 0.000002845 -0.000000826 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001480 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 0.000000038 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.23D-11 DEPred=-1.54D-11 R=-7.96D-01 Trust test=-7.96D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.27955088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.019638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979335 6.700014 2 9 0 -2.025396 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097043 10.862110 5.947819 7 7 0 2.723937 12.460356 4.473063 8 7 0 -0.528070 7.361688 6.474258 9 7 0 3.815126 4.275759 11.919165 10 6 0 3.051930 11.675309 5.531690 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201400 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861453 10.892576 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298029 5.921808 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018663 11.706864 6.015547 33 1 0 0.832318 12.479273 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739354 7.102433 8.975451 37 1 0 -0.985538 6.858373 10.482487 38 1 0 0.698623 5.841807 11.965730 39 1 0 3.168220 4.945581 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058751 4.865907 45 1 0 -0.284876 10.075114 6.172404 46 1 0 -0.491644 6.482799 3.646400 47 1 0 -2.267373 6.486088 3.597064 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494764 2.820819 0.000000 6 N 5.900392 5.172102 6.070833 3.049362 1.349025 7 N 7.599724 5.296342 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058116 10 C 7.183446 5.820905 5.936123 3.981185 2.079912 11 C 6.562100 3.992309 5.022229 3.733595 1.345459 12 C 4.052534 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307131 8.760775 4.033853 5.280176 19 C 8.185551 11.506149 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692538 5.971662 21 C 4.701471 8.664047 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550591 6.884271 7.844912 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919421 4.408843 6.047603 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845136 3.620721 2.354894 4.943828 5.055461 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972927 6.895240 6.558660 4.701455 3.121802 33 H 6.741814 3.376792 4.812247 4.220644 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783317 37 H 4.427794 8.671801 11.301130 6.508288 7.186924 38 H 6.778389 10.746542 12.590847 7.903404 8.684977 39 H 7.116041 9.694845 9.675301 5.733476 7.398484 40 H 4.910520 7.321658 7.927357 3.573640 5.574303 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116295 2.312028 6.117382 3.363946 2.073313 45 H 3.467061 3.840519 6.736785 2.723478 2.044203 46 H 4.223228 4.648317 5.540783 2.597672 5.136547 47 H 3.519786 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054767 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330164 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970724 7.986579 2.304866 7.760596 7.291205 18 C 5.179650 7.298708 1.376074 6.856900 6.481160 19 C 8.123491 10.249056 6.472282 1.163106 8.961505 20 C 5.543228 7.773826 2.454793 5.390105 6.759357 21 C 6.428045 8.687609 3.724288 4.831489 7.607559 22 C 7.140849 9.393420 4.867669 3.508739 8.206834 23 C 7.074987 9.270474 5.075589 2.592414 8.036621 24 C 6.278066 8.416197 4.238681 3.510313 7.233308 25 C 5.461810 7.628889 2.857959 4.833288 6.554331 26 C 3.973126 4.237703 4.397291 11.261238 4.555880 27 C 4.306029 4.256418 5.162084 11.415144 4.607965 28 C 5.374674 4.788532 6.517169 12.725478 5.426390 29 C 6.075610 5.274467 7.189313 13.820897 6.123903 30 C 5.844864 5.255017 6.664907 13.702743 6.084065 31 C 4.863504 4.757729 5.332415 12.488345 5.351303 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952784 1.886205 8.089022 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833188 8.878422 3.348575 7.721188 8.143074 37 H 6.789362 9.014188 4.065526 5.637403 8.000901 38 H 7.960796 10.200350 5.828472 3.488161 8.998037 39 H 6.553268 8.562938 4.881167 3.491555 7.378183 40 H 5.082681 7.124947 2.510173 5.649857 6.142114 41 H 4.087126 4.311840 4.908374 10.601510 4.392289 42 H 7.014003 5.981912 8.265830 14.819539 6.933742 43 H 6.649473 5.951442 7.426412 14.619588 6.870477 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837727 2.961511 9.584254 6.563032 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157778 4.731240 4.782363 3.914766 4.693073 18 C 6.607506 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881936 8.854906 8.891195 9.230872 20 C 7.302620 5.296238 5.227623 4.916970 5.465818 21 C 8.277810 6.320310 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324780 7.873888 23 C 9.144786 7.595420 7.558364 7.516199 7.905339 24 C 8.270969 6.769334 6.535599 6.570653 6.833229 25 C 7.307355 5.578851 5.286449 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684901 5.841262 4.953399 5.698793 37 H 8.520506 6.465017 6.754730 6.299438 7.054214 38 H 9.978340 8.251565 8.485371 8.259167 8.860077 39 H 8.524668 7.238992 6.883355 7.046531 7.167085 40 H 6.771534 5.112192 4.579722 4.582264 4.737718 41 H 3.838564 3.799113 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887067 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863994 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574173 11.411026 7.713875 32 H 6.739376 7.894315 6.994676 8.745340 7.059654 33 H 5.679146 7.568716 7.151868 11.172788 7.997381 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826084 44 H 3.365429 5.085530 4.956769 9.801680 6.065378 45 H 2.553875 3.867074 3.481357 8.045467 4.411941 46 H 2.756371 4.800559 4.171948 8.521960 5.053760 47 H 2.703926 4.534188 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003471 8.954986 7.855399 6.654580 27 C 8.633069 9.528062 9.278425 8.067607 6.997942 28 C 10.019391 10.912661 10.638099 9.406802 8.363915 29 C 10.783243 11.777613 11.630053 10.452830 9.326675 30 C 10.267816 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080404 7.826864 32 H 7.815043 8.242709 7.965922 7.218402 6.735229 33 H 9.003843 9.957541 10.011645 9.117084 8.071534 34 H 5.037919 5.927033 5.773605 4.665940 3.477660 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182389 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843987 12.667138 11.470235 10.367496 43 H 11.001613 12.151911 12.251218 11.212004 9.959650 44 H 7.011070 8.165894 8.486417 7.727020 6.498550 45 H 5.331027 6.429757 6.739303 6.040874 4.858977 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093351 7.110574 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434313 6.219954 7.009751 7.080831 33 H 3.016664 3.475633 3.844173 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273445 9.077544 10.450598 11.100089 10.459762 38 H 9.979026 10.546941 11.932386 12.768461 12.311795 39 H 8.082396 8.108498 9.392280 10.531072 10.517874 40 H 5.845022 6.075998 7.420133 8.429800 8.270163 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826259 8.696700 8.495380 5.183619 5.218129 37 H 9.080037 8.276680 9.182670 5.566869 6.814254 38 H 10.967367 8.990341 10.795872 6.949315 8.936979 39 H 9.379709 7.272024 9.393626 4.964571 8.061608 40 H 7.076892 6.391870 7.492066 2.708585 5.603827 41 H 3.371056 5.069981 4.050944 3.173843 4.530287 42 H 3.392062 7.770677 4.605266 6.933631 6.069756 43 H 2.137511 7.887329 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696434 3.638413 2.573029 45 H 4.093715 4.605177 3.798235 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738283 10.001002 7.256689 5.387785 42 H 11.086180 12.184634 13.839236 11.506454 9.451106 43 H 9.709748 11.110116 13.067595 11.484897 9.192070 44 H 5.972022 7.013510 8.967402 8.253072 6.073554 45 H 4.766379 5.423575 7.242292 6.626338 4.570948 46 H 5.816780 6.864187 8.428455 6.312127 3.970632 47 H 5.434124 7.013612 8.902068 7.516038 5.117401 48 H 6.732828 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754634695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210750942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2046 93. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3200 387. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000243 -0.000003275 -0.000002183 2 9 -0.000000386 -0.000001563 -0.000000906 3 9 0.000002387 0.000003125 0.000001480 4 8 0.000000713 0.000000831 0.000000404 5 7 -0.000002123 0.000000758 0.000000944 6 7 -0.000002409 0.000001548 0.000001611 7 7 -0.000002938 0.000002397 0.000002289 8 7 0.000000417 -0.000000985 -0.000000679 9 7 -0.000000027 0.000001676 0.000001160 10 6 -0.000002850 0.000002371 0.000002349 11 6 -0.000002497 0.000001327 0.000001595 12 6 -0.000001545 -0.000000442 0.000000084 13 6 0.000000215 -0.000000042 -0.000000143 14 6 0.000000803 -0.000001341 -0.000001050 15 6 0.000002525 -0.000001067 -0.000001317 16 6 0.000000333 -0.000001724 -0.000001316 17 6 -0.000000381 -0.000002855 -0.000001828 18 6 -0.000000003 -0.000001682 -0.000001029 19 6 -0.000000015 0.000001083 0.000000805 20 6 -0.000000061 -0.000000922 -0.000000587 21 6 -0.000000862 -0.000001385 -0.000000836 22 6 -0.000000878 -0.000000725 -0.000000266 23 6 -0.000000128 0.000000476 0.000000278 24 6 0.000000724 0.000000944 0.000000347 25 6 0.000000679 0.000000266 0.000000054 26 6 0.000000589 0.000000360 0.000000078 27 6 0.000001369 0.000001559 0.000000667 28 6 0.000001683 0.000001930 0.000000981 29 6 0.000001363 0.000001247 0.000000448 30 6 0.000000598 0.000000060 -0.000000149 31 6 0.000000152 -0.000000373 -0.000000177 32 1 -0.000003196 0.000003205 0.000002917 33 1 -0.000002350 0.000000892 0.000001197 34 1 0.000000600 0.000000471 0.000000241 35 1 0.000000405 -0.000002004 -0.000001462 36 1 -0.000000812 -0.000003562 -0.000002160 37 1 -0.000001516 -0.000002301 -0.000001163 38 1 -0.000001485 -0.000001127 -0.000000372 39 1 0.000001364 0.000001841 0.000000908 40 1 0.000001357 0.000000644 0.000000097 41 1 0.000001606 0.000002157 0.000001006 42 1 0.000001607 0.000001605 0.000000658 43 1 0.000000285 -0.000000557 -0.000000459 44 1 -0.000001943 -0.000001028 -0.000000261 45 1 -0.000001832 -0.000000723 -0.000000012 46 1 0.000002914 -0.000000339 -0.000000962 47 1 0.000002946 -0.000001932 -0.000002024 48 1 0.000002846 -0.000000819 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000033 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= -2.82D-11 DEPred=-7.02D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.80420864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000016 0.000004 NO Predicted change in Energy=-5.436932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451670 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947820 7 7 0 2.723928 12.460364 4.473071 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675313 5.531694 11 6 0 1.478424 12.094215 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295548 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858293 5.861480 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254653 5.360322 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143190 32 1 0 4.018656 11.706868 6.015551 33 1 0 0.832308 12.479279 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950294 4.120628 36 1 0 -2.739350 7.102438 8.975452 37 1 0 -0.985513 6.858423 10.482488 38 1 0 0.698647 5.841855 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458388 5.944540 7.063050 41 1 0 1.968576 8.716731 2.471411 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428221 44 1 0 -0.971802 11.058746 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267368 6.486083 3.597058 48 1 0 -1.343687 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070827 3.049361 1.349025 7 N 7.599717 5.296342 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339813 9 N 9.345938 12.621066 13.042052 8.930290 10.058116 10 C 7.183439 5.820905 5.936118 3.981187 2.079912 11 C 6.562093 3.992309 5.022231 3.733600 1.345459 12 C 4.052527 3.007924 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771543 6.005366 6.943317 22 C 6.076017 9.885451 11.550583 6.884261 7.844892 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836082 5.538526 7.058388 25 C 4.973171 7.935836 8.919431 4.408853 6.047622 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921911 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558654 4.701456 3.121802 33 H 6.741806 3.376793 4.812252 4.220651 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301113 6.508270 7.186884 38 H 6.778390 10.746527 12.590833 7.903390 8.684947 39 H 7.116039 9.694856 9.675320 5.733492 7.398517 40 H 4.910517 7.321671 7.927378 3.573664 5.574342 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116288 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540790 2.597673 5.136548 47 H 3.519793 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123491 10.249057 6.472282 1.163106 8.961506 20 C 5.543225 7.773824 2.454793 5.390105 6.759354 21 C 6.428019 8.687583 3.724285 4.831489 7.607532 22 C 7.140827 9.393397 4.867667 3.508739 8.206810 23 C 7.074986 9.270474 5.075588 2.592414 8.036621 24 C 6.278087 8.416221 4.238682 3.510313 7.233332 25 C 5.461833 7.628914 2.857961 4.833287 6.554356 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788532 6.517170 12.725477 5.426387 29 C 6.075605 5.274467 7.189313 13.820897 6.123899 30 C 5.844861 5.255017 6.664906 13.702741 6.084062 31 C 4.863502 4.757730 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952787 1.886205 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789319 9.014143 4.065521 5.637404 8.000855 38 H 7.960762 10.200313 5.828469 3.488161 8.997999 39 H 6.553307 8.562981 4.881169 3.491554 7.378228 40 H 5.082726 7.124994 2.510177 5.649857 6.142163 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981910 8.265830 14.819539 6.933738 43 H 6.649470 5.951441 7.426411 14.619587 6.870475 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474205 10.542282 7.678919 48 H 6.031910 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881936 8.854905 8.891194 9.230870 20 C 7.302618 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320292 6.464049 6.130407 6.765717 22 C 9.145656 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270990 6.769346 6.535606 6.570654 6.833224 25 C 7.307376 5.578866 5.286458 5.210646 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216908 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520465 6.464985 6.754711 6.299431 7.054218 38 H 9.978308 8.251542 8.485357 8.259163 8.860080 39 H 8.524705 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579741 4.582268 4.737709 41 H 3.838568 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887067 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717197 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739376 7.894308 6.994672 8.745342 7.059651 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801681 6.065376 45 H 2.553873 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598217 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815015 8.242684 7.965922 7.218429 6.735256 33 H 9.003821 9.957522 10.011644 9.117102 8.071553 34 H 5.037909 5.927024 5.773603 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843978 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959657 44 H 7.011053 8.165880 8.486417 7.727033 6.498563 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812557 7.961438 8.093351 7.110567 5.799023 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219949 7.009747 7.080828 33 H 3.016670 3.475639 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273426 9.077526 10.450579 11.100070 10.459743 38 H 9.979012 10.546927 11.932372 12.768446 12.311780 39 H 8.082410 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022315 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010464 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905853 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696691 8.495370 5.183617 5.218130 37 H 9.080017 8.276633 9.182631 5.566852 6.814246 38 H 10.967351 8.990300 10.795841 6.949303 8.936974 39 H 9.379722 7.272073 9.393660 4.964584 8.061613 40 H 7.076908 6.391921 7.492104 2.708609 5.603832 41 H 3.371056 5.069978 4.050951 3.173845 4.530288 42 H 3.392062 7.770672 4.605270 6.933632 6.069756 43 H 2.137511 7.887326 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262057 7.297026 6.143965 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256707 5.387808 42 H 11.086178 12.184615 13.839221 11.506470 9.451125 43 H 9.709745 11.110096 13.067579 11.484911 9.192085 44 H 5.972016 7.013481 8.967381 8.253094 6.073580 45 H 4.766370 5.423541 7.242269 6.626362 4.570980 46 H 5.816782 6.864190 8.428457 6.312117 3.970619 47 H 5.434131 7.013625 8.902079 7.516027 5.117385 48 H 6.732832 8.113101 9.909843 8.021472 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756682182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212798352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 -0.000003265 -0.000002078 2 9 -0.000000514 -0.000001509 -0.000000920 3 9 0.000002386 0.000003115 0.000001494 4 8 0.000000689 0.000000894 0.000000405 5 7 -0.000002156 0.000000783 0.000001138 6 7 -0.000002405 0.000001417 0.000001544 7 7 -0.000002959 0.000002383 0.000002308 8 7 0.000000415 -0.000001025 -0.000000835 9 7 -0.000000101 0.000001701 0.000001102 10 6 -0.000002916 0.000002454 0.000002371 11 6 -0.000002484 0.000001248 0.000001391 12 6 -0.000001448 -0.000000271 0.000000170 13 6 0.000000127 -0.000000136 -0.000000082 14 6 0.000000878 -0.000001261 -0.000001114 15 6 0.000002471 -0.000001111 -0.000001384 16 6 0.000000467 -0.000001778 -0.000001194 17 6 -0.000000464 -0.000002897 -0.000001770 18 6 -0.000000060 -0.000001556 -0.000001120 19 6 0.000000068 0.000001065 0.000000874 20 6 -0.000000082 -0.000000904 -0.000000634 21 6 -0.000000865 -0.000001439 -0.000000662 22 6 -0.000000971 -0.000000714 -0.000000254 23 6 -0.000000062 0.000000434 0.000000267 24 6 0.000000760 0.000000949 0.000000403 25 6 0.000000747 0.000000288 -0.000000045 26 6 0.000000636 0.000000343 0.000000083 27 6 0.000001301 0.000001532 0.000000741 28 6 0.000001674 0.000002003 0.000000812 29 6 0.000001294 0.000001230 0.000000535 30 6 0.000000596 0.000000035 -0.000000081 31 6 0.000000341 -0.000000364 -0.000000431 32 1 -0.000003194 0.000003185 0.000002940 33 1 -0.000002347 0.000000909 0.000001188 34 1 0.000000561 0.000000525 0.000000139 35 1 0.000000437 -0.000002039 -0.000001447 36 1 -0.000000863 -0.000003550 -0.000002172 37 1 -0.000001519 -0.000002341 -0.000001164 38 1 -0.000001493 -0.000001153 -0.000000375 39 1 0.000001387 0.000001867 0.000000901 40 1 0.000001372 0.000000662 0.000000109 41 1 0.000001638 0.000002128 0.000001041 42 1 0.000001618 0.000001594 0.000000669 43 1 0.000000309 -0.000000571 -0.000000442 44 1 -0.000001906 -0.000001065 -0.000000163 45 1 -0.000001817 -0.000000720 -0.000000039 46 1 0.000002941 -0.000000334 -0.000000947 47 1 0.000002962 -0.000001916 -0.000002015 48 1 0.000002845 -0.000000826 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000036 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.73D-11 DEPred=-5.44D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.54463023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-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 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00000 -0.00000 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-8.676102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979335 6.700014 2 9 0 -2.025395 10.793244 2.825097 3 9 0 2.451660 9.492840 0.044058 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086029 11.149278 5.102093 6 7 0 2.097044 10.862110 5.947819 7 7 0 2.723941 12.460353 4.473061 8 7 0 -0.528070 7.361690 6.474258 9 7 0 3.815126 4.275760 11.919166 10 6 0 3.051932 11.675308 5.531690 11 6 0 1.478435 12.094208 4.228375 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086173 9.166726 4.198457 14 6 0 -1.387629 8.317745 4.367630 15 6 0 -1.372946 7.095183 3.442901 16 6 0 -1.517968 7.870664 5.795372 17 6 0 -2.201400 7.295544 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747225 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088990 6.423668 10.051639 22 6 0 0.858276 5.861446 10.892576 23 6 0 2.036641 5.325517 10.352127 24 6 0 2.254671 5.360359 8.967738 25 6 0 1.298033 5.921816 8.135594 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196452 9.331173 2.025183 28 6 0 1.340228 9.811699 0.731401 29 6 0 0.380224 10.610015 0.125274 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018665 11.706862 6.015547 33 1 0 0.832322 12.479271 3.452384 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950303 4.120633 36 1 0 -2.739355 7.102431 8.975451 37 1 0 -0.985545 6.858359 10.482486 38 1 0 0.698616 5.841794 11.965729 39 1 0 3.168227 4.945596 8.554080 40 1 0 1.458418 5.944600 7.063058 41 1 0 1.968569 8.716723 2.471408 42 1 0 0.527753 10.969054 -0.887542 43 1 0 -1.546209 11.552203 0.428219 44 1 0 -0.971797 11.058752 4.865908 45 1 0 -0.284874 10.075115 6.172404 46 1 0 -0.491645 6.482801 3.646400 47 1 0 -2.267375 6.486090 3.597065 48 1 0 -1.343697 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409652 3.872007 5.494766 2.820818 0.000000 6 N 5.900394 5.172102 6.070836 3.049362 1.349025 7 N 7.599727 5.296342 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345940 12.621069 13.042053 8.930293 10.058116 10 C 7.183448 5.820905 5.936126 3.981185 2.079912 11 C 6.562103 3.992309 5.022230 3.733594 1.345459 12 C 4.052536 3.007926 5.791909 2.422979 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900361 2.440818 3.830926 15 C 3.744944 3.805657 5.650531 2.942637 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296616 9.523715 4.946850 5.864759 18 C 2.542175 6.307132 8.760775 4.033853 5.280177 19 C 8.185551 11.506150 12.151092 7.896970 9.060639 20 C 3.980607 7.581422 9.433486 4.692538 5.971662 21 C 4.701471 8.664050 10.771555 6.005380 6.943346 22 C 6.076017 9.885464 11.550594 6.884274 7.844917 23 C 6.760733 10.151470 11.126325 6.686706 7.898272 24 C 6.290507 9.250256 9.836070 5.538516 7.058365 25 C 4.973173 7.935828 8.919418 4.408841 6.047597 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943828 5.055462 30 C 6.921915 2.347262 3.613300 4.794861 4.640920 31 C 5.589405 1.356428 4.072390 3.682822 3.634043 32 H 7.972929 6.895240 6.558664 4.701455 3.121802 33 H 6.741816 3.376792 4.812246 4.220642 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783319 37 H 4.427793 8.671805 11.301135 6.508293 7.186935 38 H 6.778389 10.746546 12.590852 7.903408 8.684985 39 H 7.116042 9.694842 9.675297 5.733472 7.398475 40 H 4.910521 7.321654 7.927351 3.573633 5.574291 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116297 2.312028 6.117383 3.363946 2.073313 45 H 3.467064 3.840519 6.736786 2.723478 2.044203 46 H 4.223227 4.648317 5.540781 2.597672 5.136546 47 H 3.519784 4.382472 6.628249 3.930017 5.937655 48 H 4.645529 3.479584 4.927677 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054767 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609526 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021577 5.686648 15 C 5.701332 6.828672 3.158159 10.330165 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970726 7.986582 2.304866 7.760597 7.291207 18 C 5.179651 7.298708 1.376074 6.856901 6.481161 19 C 8.123491 10.249055 6.472283 1.163106 8.961504 20 C 5.543229 7.773826 2.454793 5.390106 6.759357 21 C 6.428052 8.687616 3.724289 4.831489 7.607565 22 C 7.140855 9.393425 4.867670 3.508739 8.206839 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278059 8.416190 4.238680 3.510314 7.233300 25 C 5.461803 7.628881 2.857958 4.833288 6.554323 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415146 4.607967 28 C 5.374677 4.788534 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820899 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757729 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215206 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833190 8.878425 3.348575 7.721188 8.143076 37 H 6.789373 9.014200 4.065527 5.637403 8.000913 38 H 7.960805 10.200360 5.828473 3.488161 8.998047 39 H 6.553257 8.562925 4.881166 3.491555 7.378170 40 H 5.082667 7.124933 2.510172 5.649857 6.142099 41 H 4.087129 4.311840 4.908374 10.601512 4.392291 42 H 7.014006 5.981913 8.265830 14.819541 6.933745 43 H 6.649474 5.951442 7.426412 14.619589 6.870478 44 H 3.259906 3.972064 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583565 6.837726 2.961512 9.584256 6.563032 47 H 6.612394 7.834055 3.474205 10.542283 7.678918 48 H 6.031913 6.810612 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731242 4.782364 3.914766 4.693072 18 C 6.607507 4.329353 4.228262 3.662575 4.347080 19 C 10.255325 8.881937 8.854907 8.891196 9.230873 20 C 7.302621 5.296239 5.227623 4.916970 5.465818 21 C 8.277816 6.320315 6.464063 6.130412 6.765715 22 C 9.145681 7.396442 7.525164 7.324780 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905340 24 C 8.270963 6.769330 6.535597 6.570652 6.833231 25 C 7.307348 5.578847 5.286447 5.210644 5.525603 26 C 3.187484 2.502484 1.520228 2.534755 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784899 4.700320 29 C 4.499371 5.047048 4.346427 5.135892 5.141430 30 C 4.216908 4.365987 3.844300 4.425988 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655348 1.921439 2.481888 3.060532 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684903 5.841263 4.953399 5.698792 37 H 8.520518 6.465025 6.754735 6.299440 7.054213 38 H 9.978349 8.251571 8.485375 8.259169 8.860077 39 H 8.524657 7.238985 6.883351 7.046530 7.167087 40 H 6.771522 5.112184 4.579716 4.582263 4.737721 41 H 3.838563 3.799114 2.721611 3.875423 3.839130 42 H 5.323756 6.092047 5.430716 6.189908 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717198 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451936 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863994 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739376 7.894317 6.994677 8.745339 7.059654 33 H 5.679147 7.568718 7.151869 11.172788 7.997381 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673336 3.409523 40 H 3.765052 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637669 13.546559 9.826084 44 H 3.365429 5.085532 4.956770 9.801681 6.065378 45 H 2.553875 3.867076 3.481358 8.045468 4.411941 46 H 2.756371 4.800559 4.171949 8.521962 5.053760 47 H 2.703925 4.534186 4.422465 9.434048 5.598215 48 H 3.435145 5.727663 5.398547 10.192758 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954986 7.855397 6.654577 27 C 8.633072 9.528065 9.278426 8.067606 6.997939 28 C 10.019394 10.912664 10.638100 9.406800 8.363913 29 C 10.783246 11.777616 11.630054 10.452828 9.326672 30 C 10.267819 11.365256 11.381504 10.296973 9.078108 31 C 8.911573 10.035403 10.113939 9.080403 7.826862 32 H 7.815049 8.242715 7.965921 7.218394 6.735221 33 H 9.003849 9.957546 10.011644 9.117078 8.071528 34 H 5.037922 5.927035 5.773605 4.665938 3.477658 35 H 6.797532 8.063916 8.384377 7.524867 6.151453 36 H 2.939955 4.261263 5.278522 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182392 8.961106 8.579664 7.317741 6.351703 42 H 11.861981 12.843990 12.667139 11.470233 10.367494 43 H 11.001616 12.151914 12.251219 11.212002 9.959648 44 H 7.011074 8.165898 8.486417 7.727017 6.498546 45 H 5.331032 6.429761 6.739303 6.040870 4.858972 46 H 6.418155 7.396988 7.259360 6.092517 4.865235 47 H 6.812546 7.961429 8.093352 7.110576 5.799033 48 H 7.820031 8.912545 8.891832 7.767240 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475631 3.844172 3.842938 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273450 9.077549 10.450603 11.100094 10.459767 38 H 9.979030 10.546946 11.932391 12.768465 12.311800 39 H 8.082392 8.108494 9.392276 10.531068 10.517870 40 H 5.845017 6.075993 7.420128 8.429795 8.270159 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898444 4.950044 4.022320 45 H 3.452970 4.466230 5.684616 6.107066 5.411058 46 H 3.330418 3.686630 4.789002 5.494760 5.261224 47 H 4.010463 4.750095 5.682121 6.005820 5.437565 48 H 2.665610 3.207449 3.968768 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948037 4.905846 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826260 8.696703 8.495383 5.183620 5.218129 37 H 9.080042 8.276693 9.182681 5.566873 6.814255 38 H 10.967371 8.990351 10.795880 6.949319 8.936980 39 H 9.379705 7.272009 9.393616 4.964567 8.061607 40 H 7.076888 6.391854 7.492055 2.708578 5.603826 41 H 3.371056 5.069984 4.050942 3.173843 4.530286 42 H 3.392062 7.770680 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549037 3.051991 46 H 4.262054 7.297025 6.143955 2.625831 3.063587 47 H 4.436293 8.521726 6.748871 3.875791 2.519325 48 H 3.083325 7.767557 5.618453 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325204 0.000000 38 H 4.727644 2.463699 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738288 10.001007 7.256685 5.387780 42 H 11.086180 12.184639 13.839241 11.506450 9.451102 43 H 9.709749 11.110121 13.067599 11.484894 9.192066 44 H 5.972025 7.013518 8.967408 8.253066 6.073546 45 H 4.766382 5.423585 7.242298 6.626331 4.570939 46 H 5.816779 6.864186 8.428455 6.312130 3.970637 47 H 5.434121 7.013608 8.902065 7.516042 5.117407 48 H 6.732827 8.113099 9.909843 8.021481 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501835 0.000000 45 H 4.540991 7.162564 6.063696 1.773791 0.000000 46 H 3.524723 6.459278 6.096526 4.759945 4.396382 47 H 4.917931 6.929748 6.018900 4.919118 4.841878 48 H 3.562173 5.192645 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753935017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210051295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000003295 -0.000002166 2 9 -0.000000402 -0.000001558 -0.000000899 3 9 0.000002375 0.000003131 0.000001483 4 8 0.000000704 0.000000823 0.000000385 5 7 -0.000002151 0.000000729 0.000000926 6 7 -0.000002379 0.000001542 0.000001629 7 7 -0.000002935 0.000002357 0.000002332 8 7 0.000000460 -0.000000984 -0.000000722 9 7 -0.000000045 0.000001690 0.000001144 10 6 -0.000002852 0.000002409 0.000002309 11 6 -0.000002450 0.000001373 0.000001613 12 6 -0.000001565 -0.000000485 0.000000092 13 6 0.000000254 -0.000000033 -0.000000138 14 6 0.000000795 -0.000001372 -0.000001041 15 6 0.000002539 -0.000001047 -0.000001298 16 6 0.000000313 -0.000001697 -0.000001342 17 6 -0.000000470 -0.000002835 -0.000001819 18 6 -0.000000025 -0.000001673 -0.000001027 19 6 -0.000000085 0.000001120 0.000000742 20 6 -0.000000035 -0.000000944 -0.000000528 21 6 -0.000000874 -0.000001377 -0.000000833 22 6 -0.000000793 -0.000000769 -0.000000299 23 6 -0.000000113 0.000000469 0.000000306 24 6 0.000000734 0.000000935 0.000000435 25 6 0.000000694 0.000000254 0.000000045 26 6 0.000000578 0.000000367 0.000000094 27 6 0.000001382 0.000001566 0.000000646 28 6 0.000001686 0.000001926 0.000000989 29 6 0.000001361 0.000001249 0.000000454 30 6 0.000000616 0.000000056 -0.000000169 31 6 0.000000165 -0.000000376 -0.000000177 32 1 -0.000003212 0.000003203 0.000002910 33 1 -0.000002372 0.000000890 0.000001177 34 1 0.000000594 0.000000477 0.000000254 35 1 0.000000398 -0.000002003 -0.000001461 36 1 -0.000000795 -0.000003567 -0.000002164 37 1 -0.000001512 -0.000002293 -0.000001167 38 1 -0.000001486 -0.000001120 -0.000000377 39 1 0.000001353 0.000001840 0.000000907 40 1 0.000001351 0.000000644 0.000000080 41 1 0.000001605 0.000002157 0.000001008 42 1 0.000001604 0.000001604 0.000000663 43 1 0.000000284 -0.000000557 -0.000000460 44 1 -0.000001947 -0.000001012 -0.000000279 45 1 -0.000001832 -0.000000715 -0.000000001 46 1 0.000002909 -0.000000339 -0.000000964 47 1 0.000002941 -0.000001938 -0.000002028 48 1 0.000002846 -0.000000821 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001479 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 0.000000036 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.05D-11 DEPred=-8.68D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.55016755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.737421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947820 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051924 11.675312 5.531694 11 6 0 1.478424 12.094215 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858293 5.861480 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254653 5.360323 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143190 32 1 0 4.018656 11.706867 6.015551 33 1 0 0.832308 12.479279 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975452 37 1 0 -0.985513 6.858423 10.482488 38 1 0 0.698647 5.841856 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458388 5.944540 7.063050 41 1 0 1.968576 8.716731 2.471411 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971802 11.058746 4.865904 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070827 3.049361 1.349025 7 N 7.599718 5.296342 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621066 13.042052 8.930290 10.058115 10 C 7.183440 5.820905 5.936118 3.981187 2.079912 11 C 6.562093 3.992310 5.022231 3.733600 1.345459 12 C 4.052528 3.007924 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771542 6.005366 6.943316 22 C 6.076017 9.885451 11.550583 6.884261 7.844891 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836082 5.538526 7.058387 25 C 4.973171 7.935836 8.919431 4.408853 6.047622 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558654 4.701455 3.121802 33 H 6.741807 3.376793 4.812252 4.220651 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301113 6.508270 7.186884 38 H 6.778390 10.746527 12.590833 7.903390 8.684946 39 H 7.116039 9.694856 9.675320 5.733492 7.398516 40 H 4.910517 7.321671 7.927378 3.573664 5.574342 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540791 2.597673 5.136548 47 H 3.519792 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054766 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249057 6.472282 1.163106 8.961505 20 C 5.543224 7.773823 2.454793 5.390105 6.759354 21 C 6.428019 8.687583 3.724285 4.831489 7.607531 22 C 7.140826 9.393397 4.867667 3.508739 8.206809 23 C 7.074985 9.270473 5.075588 2.592414 8.036620 24 C 6.278086 8.416221 4.238682 3.510313 7.233332 25 C 5.461832 7.628913 2.857961 4.833288 6.554356 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788533 6.517170 12.725477 5.426387 29 C 6.075605 5.274467 7.189313 13.820896 6.123899 30 C 5.844861 5.255017 6.664906 13.702741 6.084062 31 C 4.863502 4.757730 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789318 9.014143 4.065521 5.637404 8.000854 38 H 7.960762 10.200313 5.828469 3.488161 8.997999 39 H 6.553306 8.562981 4.881170 3.491554 7.378227 40 H 5.082726 7.124994 2.510177 5.649857 6.142162 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819539 6.933738 43 H 6.649470 5.951441 7.426411 14.619587 6.870475 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474205 10.542282 7.678919 48 H 6.031910 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228259 3.662574 4.347081 19 C 10.255326 8.881936 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320292 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307376 5.578866 5.286458 5.210646 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520465 6.464985 6.754711 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524704 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579741 4.582268 4.737709 41 H 3.838568 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994672 8.745341 7.059650 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801681 6.065376 45 H 2.553873 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296981 9.078118 31 C 8.911558 10.035390 10.113936 9.080411 7.826872 32 H 7.815014 8.242683 7.965922 7.218429 6.735256 33 H 9.003821 9.957522 10.011644 9.117102 8.071553 34 H 5.037909 5.927024 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843978 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959657 44 H 7.011053 8.165880 8.486417 7.727033 6.498563 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812557 7.961438 8.093351 7.110567 5.799023 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219949 7.009747 7.080828 33 H 3.016670 3.475639 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273426 9.077526 10.450579 11.100070 10.459743 38 H 9.979012 10.546927 11.932372 12.768446 12.311780 39 H 8.082410 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494767 5.261229 47 H 4.010464 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905853 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696691 8.495371 5.183617 5.218130 37 H 9.080017 8.276633 9.182630 5.566852 6.814246 38 H 10.967351 8.990300 10.795841 6.949303 8.936974 39 H 9.379722 7.272072 9.393659 4.964584 8.061613 40 H 7.076908 6.391921 7.492104 2.708609 5.603832 41 H 3.371056 5.069978 4.050951 3.173845 4.530288 42 H 3.392062 7.770672 4.605270 6.933632 6.069756 43 H 2.137511 7.887326 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143965 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325219 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000989 7.256707 5.387808 42 H 11.086178 12.184615 13.839221 11.506470 9.451124 43 H 9.709745 11.110096 13.067579 11.484911 9.192085 44 H 5.972016 7.013481 8.967381 8.253094 6.073580 45 H 4.766370 5.423541 7.242269 6.626362 4.570980 46 H 5.816782 6.864190 8.428457 6.312117 3.970620 47 H 5.434131 7.013625 8.902079 7.516027 5.117385 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756653361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212769531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2279 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000323 -0.000003254 -0.000002090 2 9 -0.000000511 -0.000001511 -0.000000922 3 9 0.000002395 0.000003111 0.000001490 4 8 0.000000676 0.000000895 0.000000419 5 7 -0.000002091 0.000000774 0.000001182 6 7 -0.000002458 0.000001443 0.000001485 7 7 -0.000002931 0.000002431 0.000002281 8 7 0.000000380 -0.000001012 -0.000000838 9 7 -0.000000046 0.000001666 0.000001151 10 6 -0.000002921 0.000002403 0.000002422 11 6 -0.000002569 0.000001200 0.000001383 12 6 -0.000001423 -0.000000223 0.000000181 13 6 0.000000115 -0.000000142 -0.000000085 14 6 0.000000878 -0.000001246 -0.000001119 15 6 0.000002465 -0.000001119 -0.000001391 16 6 0.000000513 -0.000001809 -0.000001149 17 6 -0.000000461 -0.000002897 -0.000001765 18 6 -0.000000037 -0.000001547 -0.000001182 19 6 -0.000000234 0.000001248 0.000000608 20 6 -0.000000084 -0.000000900 -0.000000657 21 6 -0.000000846 -0.000001462 -0.000000570 22 6 -0.000000798 -0.000000797 -0.000000311 23 6 0.000000050 0.000000369 0.000000356 24 6 0.000000736 0.000000941 0.000000606 25 6 0.000000824 0.000000254 -0.000000050 26 6 0.000000631 0.000000346 0.000000075 27 6 0.000001282 0.000001529 0.000000763 28 6 0.000001681 0.000002003 0.000000802 29 6 0.000001284 0.000001236 0.000000533 30 6 0.000000583 0.000000035 -0.000000060 31 6 0.000000364 -0.000000375 -0.000000441 32 1 -0.000003176 0.000003190 0.000002944 33 1 -0.000002336 0.000000913 0.000001188 34 1 0.000000570 0.000000528 0.000000124 35 1 0.000000443 -0.000002042 -0.000001447 36 1 -0.000000877 -0.000003553 -0.000002154 37 1 -0.000001542 -0.000002335 -0.000001169 38 1 -0.000001516 -0.000001141 -0.000000423 39 1 0.000001342 0.000001896 0.000000889 40 1 0.000001362 0.000000669 0.000000108 41 1 0.000001640 0.000002128 0.000001039 42 1 0.000001621 0.000001594 0.000000665 43 1 0.000000311 -0.000000571 -0.000000442 44 1 -0.000001901 -0.000001078 -0.000000154 45 1 -0.000001818 -0.000000715 -0.000000060 46 1 0.000002940 -0.000000332 -0.000000947 47 1 0.000002966 -0.000001914 -0.000002016 48 1 0.000002844 -0.000000828 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000045 Search for a local minimum. Step number 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= -3.14D-11 DEPred=-8.74D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.68428194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000024 0.000004 NO Predicted change in Energy=-1.233312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979333 6.700014 2 9 0 -2.025395 10.793246 2.825098 3 9 0 2.451657 9.492837 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086031 11.149277 5.102094 6 7 0 2.097045 10.862110 5.947820 7 7 0 2.723944 12.460350 4.473061 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051934 11.675305 5.531690 11 6 0 1.478439 12.094206 4.228375 12 6 0 -0.145743 10.401607 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387629 8.317747 4.367630 15 6 0 -1.372948 7.095185 3.442901 16 6 0 -1.517968 7.870665 5.795372 17 6 0 -2.201401 7.295542 8.057924 18 6 0 -0.887284 7.037198 7.762377 19 6 0 3.017751 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088993 6.423662 10.051638 22 6 0 0.858273 5.861441 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254674 5.360367 8.967739 25 6 0 1.298037 5.921823 8.135595 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811697 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018666 11.706859 6.015549 33 1 0 0.832326 12.479269 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950305 4.120634 36 1 0 -2.739356 7.102429 8.975450 37 1 0 -0.985552 6.858347 10.482485 38 1 0 0.698610 5.841784 11.965728 39 1 0 3.168234 4.945609 8.554082 40 1 0 1.458424 5.944612 7.063060 41 1 0 1.968568 8.716722 2.471407 42 1 0 0.527751 10.969052 -0.887543 43 1 0 -1.546210 11.552203 0.428220 44 1 0 -0.971795 11.058754 4.865908 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491647 6.482802 3.646400 47 1 0 -2.267376 6.486092 3.597066 48 1 0 -1.343699 7.408184 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872007 5.494768 2.820818 0.000000 6 N 5.900395 5.172102 6.070839 3.049362 1.349025 7 N 7.599729 5.296342 5.338198 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042053 8.930293 10.058113 10 C 7.183449 5.820906 5.936129 3.981184 2.079912 11 C 6.562105 3.992309 5.022230 3.733592 1.345459 12 C 4.052538 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900361 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296617 9.523714 4.946851 5.864761 18 C 2.542175 6.307132 8.760775 4.033854 5.280177 19 C 8.185551 11.506149 12.151092 7.896969 9.060637 20 C 3.980607 7.581422 9.433486 4.692539 5.971662 21 C 4.701471 8.664052 10.771557 6.005383 6.943350 22 C 6.076017 9.885466 11.550596 6.884276 7.844920 23 C 6.760733 10.151470 11.126325 6.686706 7.898270 24 C 6.290508 9.250254 9.836068 5.538514 7.058359 25 C 4.973174 7.935826 8.919416 4.408838 6.047591 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845136 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794861 4.640921 31 C 5.589406 1.356428 4.072390 3.682822 3.634044 32 H 7.972930 6.895241 6.558668 4.701454 3.121802 33 H 6.741819 3.376793 4.812244 4.220640 2.134195 34 H 4.089757 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208238 10.603323 6.008391 6.783322 37 H 4.427793 8.671809 11.301139 6.508297 7.186943 38 H 6.778389 10.746549 12.590855 7.903411 8.684991 39 H 7.116042 9.694838 9.675294 5.733468 7.398465 40 H 4.910522 7.321650 7.927347 3.573627 5.574280 41 H 6.562863 4.515394 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018298 43 H 7.362236 2.559426 4.513481 5.764925 5.379232 44 H 4.116300 2.312028 6.117383 3.363946 2.073313 45 H 3.467066 3.840518 6.736786 2.723478 2.044203 46 H 4.223226 4.648317 5.540779 2.597673 5.136546 47 H 3.519781 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369985 0.000000 9 N 9.054764 11.118571 7.617961 0.000000 10 C 1.321463 1.358149 5.684376 9.804873 0.000000 11 C 2.203912 1.321067 5.609525 11.213227 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701332 6.828672 3.158160 10.330166 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952211 17 C 5.970727 7.986583 2.304866 7.760596 7.291208 18 C 5.179650 7.298708 1.376074 6.856900 6.481160 19 C 8.123488 10.249051 6.472283 1.163106 8.961500 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428056 8.687620 3.724289 4.831488 7.607569 22 C 7.140858 9.393428 4.867671 3.508739 8.206842 23 C 7.074984 9.270470 5.075589 2.592414 8.036617 24 C 6.278052 8.416181 4.238680 3.510313 7.233291 25 C 5.461795 7.628873 2.857958 4.833288 6.554314 26 C 3.973128 4.237703 4.397291 11.261239 4.555882 27 C 4.306034 4.256419 5.162084 11.415145 4.607969 28 C 5.374680 4.788535 6.517169 12.725479 5.426396 29 C 6.075614 5.274471 7.189313 13.820898 6.123907 30 C 5.844867 5.255020 6.664907 13.702743 6.084068 31 C 4.863506 4.757731 5.332415 12.488346 5.351305 32 H 2.100195 2.150191 6.305847 9.492909 1.081520 33 H 3.231397 2.149503 6.096886 12.160635 3.145877 34 H 3.215205 4.952780 1.886205 8.089023 4.320763 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833192 8.878427 3.348575 7.721188 8.143078 37 H 6.789381 9.014209 4.065528 5.637402 8.000921 38 H 7.960811 10.200366 5.828473 3.488160 8.998053 39 H 6.553245 8.562911 4.881166 3.491555 7.378156 40 H 5.082655 7.124919 2.510171 5.649856 6.142085 41 H 4.087131 4.311840 4.908373 10.601512 4.392292 42 H 7.014008 5.981915 8.265830 14.819540 6.933748 43 H 6.649475 5.951444 7.426412 14.619589 6.870480 44 H 3.259905 3.972064 4.056101 10.893670 4.124779 45 H 2.518597 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837725 2.961513 9.584257 6.563031 47 H 6.612394 7.834055 3.474205 10.542284 7.678917 48 H 6.031914 6.810611 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157782 4.731244 4.782364 3.914766 4.693071 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255322 8.881936 8.854907 8.891195 9.230874 20 C 7.302620 5.296239 5.227623 4.916970 5.465818 21 C 8.277821 6.320319 6.464066 6.130413 6.765714 22 C 9.145684 7.396445 7.525166 7.324781 7.873888 23 C 9.144784 7.595420 7.558365 7.516200 7.905341 24 C 8.270956 6.769326 6.535595 6.570652 6.833233 25 C 7.307341 5.578843 5.286445 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499372 5.047048 4.346427 5.135892 5.141429 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567980 3.092201 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818220 34 H 4.332334 2.655348 1.921438 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077274 5.684906 5.841264 4.953399 5.698791 37 H 8.520526 6.465033 6.754740 6.299441 7.054212 38 H 9.978355 8.251576 8.485378 8.259170 8.860076 39 H 8.524646 7.238979 6.883348 7.046529 7.167090 40 H 6.771510 5.112177 4.579711 4.582262 4.737724 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189908 6.113285 43 H 4.887069 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217692 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526251 12.819069 9.499195 30 C 5.863994 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739375 7.894318 6.994676 8.745334 7.059651 33 H 5.679147 7.568721 7.151870 11.172785 7.997381 34 H 2.424750 4.144304 3.120730 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572077 43 H 6.508522 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085535 4.956772 9.801680 6.065379 45 H 2.553875 3.867079 3.481359 8.045467 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534184 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970797 9.003475 8.954986 7.855395 6.654575 27 C 8.633075 9.528067 9.278426 8.067604 6.997937 28 C 10.019396 10.912666 10.638100 9.406798 8.363911 29 C 10.783248 11.777618 11.630054 10.452826 9.326670 30 C 10.267821 11.365258 11.381504 10.296971 9.078106 31 C 8.911576 10.035405 10.113939 9.080401 7.826860 32 H 7.815053 8.242717 7.965917 7.218383 6.735211 33 H 9.003854 9.957549 10.011643 9.117072 8.071522 34 H 5.037925 5.927037 5.773606 4.665937 3.477655 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182395 8.961108 8.579664 7.317739 6.351700 42 H 11.861983 12.843992 12.667139 11.470232 10.367492 43 H 11.001618 12.151916 12.251219 11.212001 9.959646 44 H 7.011078 8.165901 8.486417 7.727014 6.498542 45 H 5.331036 6.429764 6.739302 6.040866 4.858968 46 H 6.418155 7.396988 7.259361 6.092520 4.865238 47 H 6.812544 7.961428 8.093352 7.110579 5.799036 48 H 7.820031 8.912545 8.891833 7.767242 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219960 7.009757 7.080835 33 H 3.016662 3.475629 3.844170 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273454 9.077553 10.450607 11.100098 10.459772 38 H 9.979033 10.546949 11.932394 12.768468 12.311803 39 H 8.082388 8.108491 9.392272 10.531064 10.517867 40 H 5.845013 6.075988 7.420124 8.429791 8.270155 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948036 4.905844 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826260 8.696704 8.495386 5.183620 5.218129 37 H 9.080046 8.276701 9.182689 5.566877 6.814257 38 H 10.967374 8.990357 10.795886 6.949322 8.936981 39 H 9.379702 7.271993 9.393606 4.964564 8.061606 40 H 7.076884 6.391839 7.492044 2.708573 5.603825 41 H 3.371056 5.069986 4.050940 3.173843 4.530286 42 H 3.392062 7.770684 4.605266 6.933631 6.069755 43 H 2.137511 7.887332 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549037 3.051991 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083324 7.767557 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738292 10.001010 7.256681 5.387774 42 H 11.086180 12.184643 13.839244 11.506446 9.451097 43 H 9.709749 11.110125 13.067602 11.484890 9.192062 44 H 5.972027 7.013526 8.967412 8.253060 6.073540 45 H 4.766384 5.423592 7.242303 6.626325 4.570932 46 H 5.816778 6.864185 8.428455 6.312134 3.970641 47 H 5.434119 7.013604 8.902063 7.516047 5.117412 48 H 6.732826 8.113099 9.909843 8.021484 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501836 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753993940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210110248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000162 -0.000003312 -0.000002160 2 9 -0.000000408 -0.000001557 -0.000000898 3 9 0.000002367 0.000003135 0.000001488 4 8 0.000000709 0.000000821 0.000000363 5 7 -0.000002206 0.000000727 0.000000887 6 7 -0.000002331 0.000001512 0.000001677 7 7 -0.000002963 0.000002309 0.000002363 8 7 0.000000497 -0.000000994 -0.000000726 9 7 -0.000000056 0.000001698 0.000001133 10 6 -0.000002846 0.000002469 0.000002255 11 6 -0.000002368 0.000001430 0.000001622 12 6 -0.000001595 -0.000000530 0.000000086 13 6 0.000000273 -0.000000035 -0.000000133 14 6 0.000000793 -0.000001389 -0.000001030 15 6 0.000002542 -0.000001037 -0.000001289 16 6 0.000000252 -0.000001660 -0.000001388 17 6 -0.000000484 -0.000002828 -0.000001830 18 6 -0.000000062 -0.000001684 -0.000000952 19 6 0.000000049 0.000001037 0.000000859 20 6 -0.000000040 -0.000000945 -0.000000514 21 6 -0.000000901 -0.000001355 -0.000000856 22 6 -0.000000877 -0.000000726 -0.000000280 23 6 -0.000000140 0.000000482 0.000000300 24 6 0.000000742 0.000000940 0.000000331 25 6 0.000000675 0.000000261 0.000000026 26 6 0.000000580 0.000000369 0.000000105 27 6 0.000001406 0.000001568 0.000000620 28 6 0.000001678 0.000001926 0.000001002 29 6 0.000001371 0.000001245 0.000000454 30 6 0.000000628 0.000000057 -0.000000188 31 6 0.000000145 -0.000000364 -0.000000169 32 1 -0.000003231 0.000003198 0.000002905 33 1 -0.000002380 0.000000881 0.000001178 34 1 0.000000588 0.000000475 0.000000271 35 1 0.000000395 -0.000001998 -0.000001461 36 1 -0.000000775 -0.000003568 -0.000002180 37 1 -0.000001499 -0.000002292 -0.000001173 38 1 -0.000001483 -0.000001118 -0.000000354 39 1 0.000001373 0.000001824 0.000000901 40 1 0.000001349 0.000000642 0.000000072 41 1 0.000001603 0.000002158 0.000001010 42 1 0.000001602 0.000001603 0.000000668 43 1 0.000000281 -0.000000556 -0.000000460 44 1 -0.000001952 -0.000001002 -0.000000293 45 1 -0.000001836 -0.000000716 0.000000022 46 1 0.000002911 -0.000000343 -0.000000965 47 1 0.000002939 -0.000001939 -0.000002028 48 1 0.000002847 -0.000000820 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001480 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 0.000000045 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.50D-11 DEPred=-1.23D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.00322824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.399747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451671 9.492858 0.044065 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947819 7 7 0 2.723927 12.460364 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675313 5.531694 11 6 0 1.478423 12.094216 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088970 6.423705 10.051640 22 6 0 0.858295 5.861482 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254652 5.360320 8.967732 25 6 0 1.298015 5.921778 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331179 2.025186 28 6 0 1.340235 9.811710 0.731406 29 6 0 0.380229 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143190 32 1 0 4.018656 11.706868 6.015550 33 1 0 0.832306 12.479280 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975452 37 1 0 -0.985510 6.858428 10.482488 38 1 0 0.698650 5.841860 11.965734 39 1 0 3.168194 4.945526 8.554072 40 1 0 1.458385 5.944535 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527760 10.969066 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058745 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597057 48 1 0 -1.343686 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070825 3.049360 1.349025 7 N 7.599717 5.296342 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042051 8.930290 10.058115 10 C 7.183440 5.820904 5.936117 3.981187 2.079912 11 C 6.562093 3.992309 5.022231 3.733601 1.345459 12 C 4.052527 3.007924 5.791906 2.422980 1.441442 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664034 10.771542 6.005365 6.943315 22 C 6.076017 9.885450 11.550582 6.884260 7.844890 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836082 5.538527 7.058389 25 C 4.973171 7.935836 8.919432 4.408854 6.047624 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558652 4.701456 3.121802 33 H 6.741806 3.376793 4.812253 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427795 8.671778 11.301111 6.508268 7.186880 38 H 6.778390 10.746525 12.590832 7.903388 8.684944 39 H 7.116039 9.694857 9.675321 5.733493 7.398520 40 H 4.910517 7.321672 7.927379 3.573666 5.574346 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116288 2.312025 6.117377 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118579 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464170 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970717 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249058 6.472282 1.163106 8.961506 20 C 5.543225 7.773824 2.454793 5.390105 6.759354 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074986 9.270474 5.075588 2.592414 8.036621 24 C 6.278089 8.416224 4.238682 3.510313 7.233335 25 C 5.461835 7.628916 2.857961 4.833287 6.554359 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306024 4.256419 5.162085 11.415143 4.607962 28 C 5.374668 4.788532 6.517170 12.725477 5.426385 29 C 6.075604 5.274466 7.189313 13.820896 6.123898 30 C 5.844860 5.255016 6.664906 13.702741 6.084062 31 C 4.863502 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305850 9.492918 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952788 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833180 8.878412 3.348575 7.721185 8.143064 37 H 6.789315 9.014139 4.065520 5.637404 8.000851 38 H 7.960759 10.200310 5.828468 3.488161 8.997996 39 H 6.553310 8.562986 4.881170 3.491554 7.378232 40 H 5.082730 7.124999 2.510178 5.649857 6.142168 41 H 4.087120 4.311842 4.908375 10.601509 4.392285 42 H 7.013998 5.981910 8.265830 14.819538 6.933737 43 H 6.649470 5.951440 7.426411 14.619586 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837733 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474206 10.542282 7.678919 48 H 6.031909 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891194 9.230869 20 C 7.302618 5.296235 5.227620 4.916969 5.465817 21 C 8.277784 6.320290 6.464048 6.130407 6.765717 22 C 9.145654 7.396421 7.525150 7.324776 7.873889 23 C 9.144785 7.595418 7.558362 7.516198 7.905337 24 C 8.270992 6.769347 6.535607 6.570654 6.833224 25 C 7.307378 5.578867 5.286459 5.210647 5.525596 26 C 3.187489 2.502482 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332342 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684894 5.841259 4.953399 5.698797 37 H 8.520461 6.464982 6.754709 6.299430 7.054218 38 H 9.978305 8.251540 8.485355 8.259162 8.860080 39 H 8.524709 7.239017 6.883370 7.046534 7.167077 40 H 6.771580 5.112225 4.579743 4.582269 4.737708 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739376 7.894308 6.994672 8.745342 7.059651 33 H 5.679146 7.568707 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065375 45 H 2.553873 3.867065 3.481351 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534195 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855407 6.654589 27 C 8.633058 9.528052 9.278424 8.067617 6.997953 28 C 10.019379 10.912651 10.638098 9.406811 8.363926 29 C 10.783231 11.777602 11.630052 10.452839 9.326684 30 C 10.267803 11.365242 11.381502 10.296982 9.078119 31 C 8.911558 10.035389 10.113936 9.080411 7.826872 32 H 7.815013 8.242682 7.965923 7.218432 6.735259 33 H 9.003819 9.957520 10.011644 9.117104 8.071555 34 H 5.037908 5.927023 5.773602 4.665948 3.477671 35 H 6.797527 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579663 7.317753 6.351717 42 H 11.861966 12.843977 12.667137 11.470244 10.367506 43 H 11.001601 12.151900 12.251216 11.212011 9.959658 44 H 7.011051 8.165879 8.486417 7.727034 6.498564 45 H 5.331005 6.429740 6.739302 6.040889 4.858995 46 H 6.418156 7.396988 7.259354 6.092506 4.865224 47 H 6.812558 7.961439 8.093351 7.110566 5.799022 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219948 7.009745 7.080827 33 H 3.016671 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273424 9.077524 10.450578 11.100068 10.459741 38 H 9.979010 10.546926 11.932370 12.768444 12.311778 39 H 8.082412 8.108516 9.392298 10.531089 10.517889 40 H 5.845043 6.076021 7.420155 8.429820 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684614 6.107063 5.411055 46 H 3.330422 3.686639 4.789011 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905854 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696691 8.495370 5.183617 5.218130 37 H 9.080015 8.276629 9.182627 5.566850 6.814245 38 H 10.967350 8.990297 10.795838 6.949301 8.936974 39 H 9.379723 7.272078 9.393663 4.964586 8.061613 40 H 7.076910 6.391926 7.492108 2.708611 5.603833 41 H 3.371056 5.069976 4.050952 3.173845 4.530288 42 H 3.392062 7.770670 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143966 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767553 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738264 10.000987 7.256709 5.387811 42 H 11.086179 12.184613 13.839219 11.506471 9.451126 43 H 9.709745 11.110094 13.067578 11.484912 9.192087 44 H 5.972016 7.013478 8.967378 8.253096 6.073583 45 H 4.766370 5.423538 7.242266 6.626364 4.570983 46 H 5.816782 6.864191 8.428457 6.312116 3.970618 47 H 5.434132 7.013627 8.902080 7.516026 5.117383 48 H 6.732832 8.113101 9.909843 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756773532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212889694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000028 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000377 -0.000003237 -0.000002099 2 9 -0.000000506 -0.000001511 -0.000000922 3 9 0.000002394 0.000003110 0.000001491 4 8 0.000000676 0.000000897 0.000000435 5 7 -0.000002058 0.000000786 0.000001197 6 7 -0.000002484 0.000001457 0.000001470 7 7 -0.000002938 0.000002457 0.000002258 8 7 0.000000359 -0.000001030 -0.000000769 9 7 -0.000000084 0.000001686 0.000001117 10 6 -0.000002916 0.000002361 0.000002459 11 6 -0.000002625 0.000001167 0.000001360 12 6 -0.000001397 -0.000000177 0.000000185 13 6 0.000000097 -0.000000150 -0.000000082 14 6 0.000000888 -0.000001222 -0.000001137 15 6 0.000002456 -0.000001136 -0.000001406 16 6 0.000000535 -0.000001831 -0.000001121 17 6 -0.000000376 -0.000002918 -0.000001772 18 6 0.000000014 -0.000001559 -0.000001201 19 6 0.000000082 0.000001066 0.000000889 20 6 -0.000000100 -0.000000885 -0.000000692 21 6 -0.000000856 -0.000001452 -0.000000685 22 6 -0.000001026 -0.000000694 -0.000000227 23 6 -0.000000050 0.000000428 0.000000243 24 6 0.000000745 0.000000965 0.000000356 25 6 0.000000722 0.000000310 -0.000000034 26 6 0.000000649 0.000000339 0.000000058 27 6 0.000001260 0.000001529 0.000000781 28 6 0.000001695 0.000001999 0.000000794 29 6 0.000001288 0.000001233 0.000000529 30 6 0.000000567 0.000000041 -0.000000053 31 6 0.000000365 -0.000000383 -0.000000434 32 1 -0.000003161 0.000003191 0.000002954 33 1 -0.000002325 0.000000916 0.000001195 34 1 0.000000573 0.000000532 0.000000107 35 1 0.000000446 -0.000002043 -0.000001448 36 1 -0.000000895 -0.000003547 -0.000002151 37 1 -0.000001528 -0.000002354 -0.000001155 38 1 -0.000001494 -0.000001165 -0.000000371 39 1 0.000001394 0.000001876 0.000000906 40 1 0.000001380 0.000000662 0.000000143 41 1 0.000001637 0.000002129 0.000001038 42 1 0.000001623 0.000001596 0.000000658 43 1 0.000000309 -0.000000569 -0.000000442 44 1 -0.000001897 -0.000001087 -0.000000140 45 1 -0.000001816 -0.000000716 -0.000000076 46 1 0.000002943 -0.000000329 -0.000000944 47 1 0.000002968 -0.000001911 -0.000002013 48 1 0.000002844 -0.000000826 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001481 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 0.000000052 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= -1.36D-12 DEPred=-1.40D-11 R= 9.75D-02 Trust test= 9.75D-02 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.68447433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.023369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979332 6.700014 2 9 0 -2.025394 10.793248 2.825099 3 9 0 2.451654 9.492833 0.044054 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086033 11.149277 5.102093 6 7 0 2.097046 10.862109 5.947820 7 7 0 2.723949 12.460346 4.473059 8 7 0 -0.528070 7.361693 6.474260 9 7 0 3.815127 4.275765 11.919168 10 6 0 3.051937 11.675303 5.531690 11 6 0 1.478443 12.094204 4.228373 12 6 0 -0.145741 10.401608 5.140512 13 6 0 -0.086174 9.166728 4.198457 14 6 0 -1.387630 8.317748 4.367631 15 6 0 -1.372950 7.095186 3.442902 16 6 0 -1.517968 7.870666 5.795373 17 6 0 -2.201402 7.295540 8.057924 18 6 0 -0.887284 7.037198 7.762378 19 6 0 3.017752 4.747229 11.215798 20 6 0 0.113348 6.455742 8.663745 21 6 0 -0.088998 6.423653 10.051638 22 6 0 0.858268 5.861432 10.892575 23 6 0 2.036642 5.325520 10.352128 24 6 0 2.254679 5.360377 8.967741 25 6 0 1.298041 5.921832 8.135596 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196449 9.331170 2.025181 28 6 0 1.340224 9.811694 0.731398 29 6 0 0.380220 10.610012 0.125272 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449558 2.143190 32 1 0 4.018669 11.706856 6.015548 33 1 0 0.832331 12.479266 3.452380 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950307 4.120636 36 1 0 -2.739357 7.102426 8.975449 37 1 0 -0.985561 6.858330 10.482484 38 1 0 0.698602 5.841768 11.965728 39 1 0 3.168242 4.945627 8.554085 40 1 0 1.458432 5.944628 7.063062 41 1 0 1.968566 8.716719 2.471406 42 1 0 0.527748 10.969050 -0.887545 43 1 0 -1.546210 11.552204 0.428220 44 1 0 -0.971793 11.058756 4.865909 45 1 0 -0.284872 10.075117 6.172403 46 1 0 -0.491648 6.482803 3.646399 47 1 0 -2.267378 6.486094 3.597067 48 1 0 -1.343702 7.408186 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886210 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241200 4.793551 0.000000 5 N 5.409657 3.872007 5.494769 2.820817 0.000000 6 N 5.900398 5.172102 6.070842 3.049363 1.349025 7 N 7.599732 5.296342 5.338199 4.397070 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339811 9 N 9.345940 12.621068 13.042055 8.930294 10.058113 10 C 7.183452 5.820906 5.936132 3.981183 2.079912 11 C 6.562108 3.992309 5.022231 3.733590 1.345459 12 C 4.052541 3.007925 5.791910 2.422979 1.441441 13 C 4.016768 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744941 3.805657 5.650528 2.942638 5.023461 16 C 1.736254 4.197796 7.174050 2.924964 4.243907 17 C 1.715453 6.296618 9.523714 4.946852 5.864764 18 C 2.542175 6.307133 8.760775 4.033854 5.280179 19 C 8.185552 11.506150 12.151094 7.896970 9.060636 20 C 3.980607 7.581422 9.433487 4.692539 5.971662 21 C 4.701470 8.664055 10.771560 6.005387 6.943357 22 C 6.076016 9.885468 11.550600 6.884280 7.844926 23 C 6.760734 10.151470 11.126326 6.686707 7.898270 24 C 6.290508 9.250252 9.836066 5.538511 7.058351 25 C 4.973174 7.935824 8.919413 4.408835 6.047584 26 C 5.252985 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845136 3.620721 2.354894 4.943828 5.055465 30 C 6.921916 2.347262 3.613300 4.794861 4.640922 31 C 5.589407 1.356428 4.072390 3.682822 3.634045 32 H 7.972932 6.895241 6.558672 4.701454 3.121802 33 H 6.741823 3.376792 4.812243 4.220638 2.134196 34 H 4.089757 4.771523 5.745772 0.977842 3.212107 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208239 10.603323 6.008392 6.783325 37 H 4.427792 8.671815 11.301145 6.508304 7.186955 38 H 6.778388 10.746553 12.590861 7.903416 8.685000 39 H 7.116043 9.694834 9.675289 5.733463 7.398453 40 H 4.910523 7.321645 7.927340 3.573619 5.574266 41 H 6.562863 4.515394 2.593793 2.245379 3.690084 42 H 8.884021 4.509231 2.597789 5.988425 6.018299 43 H 7.362236 2.559426 4.513481 5.764925 5.379233 44 H 4.116304 2.312028 6.117384 3.363946 2.073313 45 H 3.467069 3.840518 6.736787 2.723478 2.044203 46 H 4.223225 4.648317 5.540776 2.597673 5.136546 47 H 3.519778 4.382473 6.628246 3.930017 5.937655 48 H 4.645526 3.479584 4.927674 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369984 0.000000 9 N 9.054763 11.118569 7.617962 0.000000 10 C 1.321463 1.358149 5.684375 9.804871 0.000000 11 C 2.203912 1.321067 5.609524 11.213225 2.085665 12 C 2.427736 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694710 6.388078 1.303779 8.880658 5.952211 17 C 5.970729 7.986586 2.304866 7.760597 7.291210 18 C 5.179651 7.298709 1.376074 6.856901 6.481161 19 C 8.123487 10.249050 6.472283 1.163106 8.961498 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428063 8.687627 3.724290 4.831489 7.607577 22 C 7.140864 9.393435 4.867671 3.508739 8.206848 23 C 7.074984 9.270469 5.075589 2.592414 8.036615 24 C 6.278043 8.416171 4.238680 3.510314 7.233281 25 C 5.461786 7.628863 2.857957 4.833288 6.554304 26 C 3.973129 4.237703 4.397291 11.261240 4.555883 27 C 4.306036 4.256419 5.162084 11.415147 4.607971 28 C 5.374682 4.788536 6.517169 12.725481 5.426398 29 C 6.075616 5.274472 7.189313 13.820900 6.123910 30 C 5.844869 5.255021 6.664907 13.702744 6.084070 31 C 4.863507 4.757731 5.332415 12.488347 5.351306 32 H 2.100195 2.150191 6.305846 9.492906 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215205 4.952778 1.886205 8.089024 4.320762 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833195 8.878431 3.348575 7.721189 8.143081 37 H 6.789395 9.014224 4.065530 5.637403 8.000936 38 H 7.960821 10.200377 5.828474 3.488161 8.998064 39 H 6.553231 8.562895 4.881165 3.491556 7.378139 40 H 5.082638 7.124902 2.510169 5.649857 6.142067 41 H 4.087134 4.311840 4.908373 10.601513 4.392294 42 H 7.014011 5.981917 8.265830 14.819542 6.933750 43 H 6.649477 5.951446 7.426412 14.619590 6.870482 44 H 3.259905 3.972064 4.056101 10.893670 4.124779 45 H 2.518596 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837723 2.961515 9.584260 6.563031 47 H 6.612394 7.834054 3.474206 10.542286 7.678917 48 H 6.031915 6.810611 4.159314 11.274615 6.882056 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808406 3.914122 2.553026 1.532970 0.000000 16 C 5.410383 2.952544 2.505983 1.501771 2.481234 17 C 7.157785 4.731246 4.782365 3.914766 4.693070 18 C 6.607508 4.329356 4.228263 3.662575 4.347080 19 C 10.255321 8.881936 8.854908 8.891196 9.230876 20 C 7.302620 5.296240 5.227624 4.916970 5.465819 21 C 8.277828 6.320325 6.464069 6.130414 6.765714 22 C 9.145690 7.396449 7.525169 7.324782 7.873888 23 C 9.144783 7.595420 7.558366 7.516200 7.905343 24 C 8.270948 6.769321 6.535592 6.570652 6.833235 25 C 7.307333 5.578838 5.286442 5.210643 5.525607 26 C 3.187483 2.502485 1.520228 2.534754 3.002501 27 C 3.545128 3.557050 2.528891 3.632019 3.689359 28 C 4.178252 4.690030 3.804088 4.784898 4.700317 29 C 4.499373 5.047049 4.346427 5.135891 5.141427 30 C 4.216909 4.365988 3.844300 4.425987 4.669969 31 C 3.567979 3.092201 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517555 4.804596 5.818218 34 H 4.332332 2.655348 1.921438 2.481888 3.060533 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077278 5.684909 5.841265 4.953399 5.698789 37 H 8.520539 6.465043 6.754746 6.299443 7.054211 38 H 9.978365 8.251583 8.485383 8.259171 8.860076 39 H 8.524633 7.238971 6.883343 7.046528 7.167093 40 H 6.771495 5.112166 4.579705 4.582261 4.737728 41 H 3.838562 3.799115 2.721611 3.875422 3.839127 42 H 5.323758 6.092048 5.430716 6.189907 6.113284 43 H 4.887070 5.048849 4.694347 5.099590 5.383617 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749840 4.184983 46 H 5.975598 4.208213 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032710 2.500882 3.717198 1.402933 22 C 5.972017 4.410611 3.771937 2.451386 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451936 2.424363 25 C 4.147831 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717801 10.209230 6.708568 27 C 4.869854 7.216867 6.520711 10.430584 7.315171 28 C 6.130309 8.517753 7.879993 11.763738 8.699987 29 C 6.577019 8.976495 8.526251 12.819070 9.499195 30 C 5.863994 8.199386 7.934067 12.647959 9.046599 31 C 4.512834 6.827466 6.574174 11.411027 7.713876 32 H 6.739375 7.894320 6.994676 8.745332 7.059651 33 H 5.679147 7.568724 7.151871 11.172785 7.997381 34 H 2.424750 4.144305 3.120731 7.025999 3.715785 35 H 2.120861 4.271105 4.331743 9.782499 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747347 2.727752 4.584867 2.162750 38 H 6.863154 5.078819 4.648896 2.671866 3.409190 39 H 6.174699 5.882291 4.631281 2.673336 3.409523 40 H 3.765052 4.026052 2.680510 4.594612 2.152365 41 H 4.890857 7.114602 6.242680 9.660333 6.848278 42 H 7.645020 10.048101 9.606401 13.834814 10.572077 43 H 6.508522 8.761327 8.637669 13.546559 9.826084 44 H 3.365431 5.085537 4.956773 9.801680 6.065379 45 H 2.553876 3.867082 3.481360 8.045467 4.411943 46 H 2.756372 4.800557 4.171949 8.521966 5.053762 47 H 2.703924 4.534181 4.422464 9.434050 5.598215 48 H 3.435145 5.727660 5.398547 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970800 9.003478 8.954987 7.855393 6.654572 27 C 8.633078 9.528070 9.278427 8.067601 6.997934 28 C 10.019399 10.912670 10.638101 9.406795 8.363908 29 C 10.783251 11.777621 11.630055 10.452824 9.326668 30 C 10.267824 11.365261 11.381505 10.296968 9.078104 31 C 8.911579 10.035408 10.113940 9.080398 7.826858 32 H 7.815061 8.242724 7.965915 7.218372 6.735200 33 H 9.003860 9.957555 10.011642 9.117064 8.071514 34 H 5.037928 5.927040 5.773606 4.665934 3.477652 35 H 6.797534 8.063918 8.384377 7.524866 6.151452 36 H 2.939953 4.261261 5.278523 5.289158 4.289492 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182398 8.961111 8.579665 7.317736 6.351697 42 H 11.861986 12.843995 12.667140 11.470229 10.367489 43 H 11.001621 12.151919 12.251219 11.211998 9.959644 44 H 7.011083 8.165905 8.486417 7.727009 6.498537 45 H 5.331042 6.429769 6.739302 6.040861 4.858962 46 H 6.418154 7.396988 7.259363 6.092523 4.865241 47 H 6.812542 7.961426 8.093353 7.110582 5.799039 48 H 7.820031 8.912545 8.891834 7.767244 6.490871 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434320 6.219964 7.009760 7.080837 33 H 3.016660 3.475627 3.844169 3.842936 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271956 8.292412 9.588925 10.018012 9.196489 37 H 8.273460 9.077559 10.450613 11.100104 10.459777 38 H 9.979038 10.546954 11.932399 12.768473 12.311807 39 H 8.082384 8.108486 9.392268 10.531060 10.517862 40 H 5.845007 6.075981 7.420117 8.429785 8.270150 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733365 3.969327 4.898445 4.950045 4.022321 45 H 3.452970 4.466231 5.684617 6.107066 5.411058 46 H 3.330416 3.686627 4.788998 5.494757 5.261222 47 H 4.010463 4.750093 5.682118 6.005817 5.437564 48 H 2.665609 3.207448 3.968766 4.287150 3.890901 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948035 4.905843 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826261 8.696707 8.495390 5.183621 5.218129 37 H 9.080052 8.276716 9.182702 5.566883 6.814259 38 H 10.967378 8.990369 10.795895 6.949326 8.936982 39 H 9.379697 7.271974 9.393593 4.964559 8.061605 40 H 7.076878 6.391820 7.492030 2.708564 5.603824 41 H 3.371056 5.069989 4.050938 3.173843 4.530286 42 H 3.392062 7.770687 4.605265 6.933631 6.069755 43 H 2.137511 7.887334 3.957580 6.553600 4.570695 44 H 2.790855 5.162017 2.696438 3.638413 2.573029 45 H 4.093715 4.605175 3.798237 2.549037 3.051990 46 H 4.262053 7.297024 6.143951 2.625833 3.063587 47 H 4.436293 8.521725 6.748870 3.875792 2.519325 48 H 3.083324 7.767558 5.618450 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325197 0.000000 38 H 4.727641 2.463699 0.000000 39 H 6.303099 4.962987 4.305984 0.000000 40 H 4.755960 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738298 10.001015 7.256676 5.387767 42 H 11.086181 12.184649 13.839249 11.506442 9.451092 43 H 9.709750 11.110131 13.067607 11.484886 9.192057 44 H 5.972030 7.013535 8.967419 8.253053 6.073531 45 H 4.766388 5.423603 7.242311 6.626316 4.570921 46 H 5.816777 6.864184 8.428454 6.312138 3.970646 47 H 5.434116 7.013600 8.902060 7.516052 5.117418 48 H 6.732824 8.113098 9.909843 8.021487 5.636997 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946335 4.501836 0.000000 45 H 4.540992 7.162565 6.063696 1.773791 0.000000 46 H 3.524719 6.459275 6.096524 4.759946 4.396382 47 H 4.917929 6.929745 6.018899 4.919119 4.841877 48 H 3.562172 5.192642 4.591941 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753203060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209319399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000033 -0.000009 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 198. 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 3.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000119 -0.000003331 -0.000002146 2 9 -0.000000408 -0.000001557 -0.000000898 3 9 0.000002369 0.000003137 0.000001485 4 8 0.000000711 0.000000820 0.000000342 5 7 -0.000002243 0.000000704 0.000000861 6 7 -0.000002303 0.000001505 0.000001701 7 7 -0.000002952 0.000002282 0.000002384 8 7 0.000000507 -0.000000977 -0.000000782 9 7 -0.000000080 0.000001717 0.000001111 10 6 -0.000002855 0.000002509 0.000002211 11 6 -0.000002302 0.000001475 0.000001660 12 6 -0.000001625 -0.000000592 0.000000079 13 6 0.000000297 -0.000000016 -0.000000139 14 6 0.000000781 -0.000001421 -0.000001016 15 6 0.000002558 -0.000001019 -0.000001272 16 6 0.000000255 -0.000001644 -0.000001411 17 6 -0.000000562 -0.000002812 -0.000001814 18 6 -0.000000105 -0.000001663 -0.000000966 19 6 -0.000000026 0.000001075 0.000000789 20 6 -0.000000020 -0.000000966 -0.000000460 21 6 -0.000000876 -0.000001363 -0.000000814 22 6 -0.000000757 -0.000000780 -0.000000322 23 6 -0.000000176 0.000000503 0.000000304 24 6 0.000000751 0.000000921 0.000000450 25 6 0.000000718 0.000000229 0.000000037 26 6 0.000000548 0.000000385 0.000000128 27 6 0.000001431 0.000001569 0.000000601 28 6 0.000001666 0.000001930 0.000001005 29 6 0.000001359 0.000001253 0.000000463 30 6 0.000000650 0.000000048 -0.000000199 31 6 0.000000143 -0.000000356 -0.000000175 32 1 -0.000003246 0.000003198 0.000002896 33 1 -0.000002397 0.000000877 0.000001169 34 1 0.000000584 0.000000467 0.000000301 35 1 0.000000387 -0.000001996 -0.000001460 36 1 -0.000000759 -0.000003573 -0.000002184 37 1 -0.000001505 -0.000002278 -0.000001174 38 1 -0.000001480 -0.000001111 -0.000000380 39 1 0.000001352 0.000001827 0.000000906 40 1 0.000001344 0.000000643 0.000000043 41 1 0.000001608 0.000002154 0.000001012 42 1 0.000001600 0.000001601 0.000000675 43 1 0.000000285 -0.000000560 -0.000000460 44 1 -0.000001957 -0.000000989 -0.000000312 45 1 -0.000001838 -0.000000714 0.000000039 46 1 0.000002905 -0.000000344 -0.000000968 47 1 0.000002933 -0.000001945 -0.000002031 48 1 0.000002847 -0.000000821 -0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001480 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 0.000000054 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= 1.82D-12 DEPred=-2.02D-11 R=-8.99D-02 Trust test=-8.99D-02 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.15011839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 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0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.221315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492859 0.044066 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862108 5.947819 7 7 0 2.723926 12.460365 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675313 5.531694 11 6 0 1.478422 12.094217 4.228386 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088969 6.423708 10.051640 22 6 0 0.858296 5.861485 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254651 5.360317 8.967731 25 6 0 1.298014 5.921775 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143190 32 1 0 4.018656 11.706868 6.015550 33 1 0 0.832305 12.479281 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739350 7.102436 8.975451 37 1 0 -0.985508 6.858432 10.482488 38 1 0 0.698652 5.841865 11.965734 39 1 0 3.168192 4.945522 8.554071 40 1 0 1.458383 5.944531 7.063048 41 1 0 1.968577 8.716732 2.471412 42 1 0 0.527760 10.969067 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058745 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597056 48 1 0 -1.343686 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900387 5.172101 6.070824 3.049360 1.349025 7 N 7.599718 5.296342 5.338194 4.397081 2.190287 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042051 8.930290 10.058115 10 C 7.183440 5.820904 5.936116 3.981187 2.079912 11 C 6.562093 3.992309 5.022232 3.733602 1.345459 12 C 4.052527 3.007924 5.791905 2.422980 1.441442 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581417 9.433486 4.692535 5.971657 21 C 4.701472 8.664033 10.771541 6.005364 6.943312 22 C 6.076017 9.885449 11.550581 6.884260 7.844888 23 C 6.760732 10.151466 11.126323 6.686703 7.898270 24 C 6.290505 9.250264 9.836083 5.538527 7.058391 25 C 4.973170 7.935837 8.919433 4.408855 6.047626 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845135 3.620721 2.354894 4.943828 5.055458 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972922 6.895239 6.558651 4.701456 3.121802 33 H 6.741806 3.376793 4.812254 4.220653 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603324 6.008387 6.783308 37 H 4.427795 8.671776 11.301109 6.508266 7.186877 38 H 6.778391 10.746524 12.590830 7.903387 8.684941 39 H 7.116039 9.694858 9.675323 5.733495 7.398522 40 H 4.910516 7.321674 7.927381 3.573668 5.574349 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116289 2.312025 6.117377 3.363946 2.073312 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223230 4.648318 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628257 3.930017 5.937656 48 H 4.645535 3.479585 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118579 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464170 13 C 3.271241 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970717 7.986571 2.304866 7.760595 7.291198 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249058 6.472282 1.163106 8.961506 20 C 5.543224 7.773824 2.454793 5.390105 6.759354 21 C 6.428015 8.687579 3.724284 4.831489 7.607527 22 C 7.140823 9.393393 4.867667 3.508739 8.206806 23 C 7.074985 9.270474 5.075588 2.592414 8.036621 24 C 6.278090 8.416226 4.238682 3.510313 7.233337 25 C 5.461837 7.628919 2.857962 4.833288 6.554361 26 C 3.973122 4.237705 4.397290 11.261236 4.555878 27 C 4.306023 4.256419 5.162085 11.415143 4.607961 28 C 5.374667 4.788532 6.517170 12.725477 5.426384 29 C 6.075603 5.274466 7.189313 13.820896 6.123897 30 C 5.844860 5.255016 6.664906 13.702741 6.084061 31 C 4.863501 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305851 9.492918 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952789 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833180 8.878412 3.348575 7.721185 8.143065 37 H 6.789311 9.014135 4.065520 5.637404 8.000847 38 H 7.960756 10.200307 5.828468 3.488161 8.997993 39 H 6.553313 8.562989 4.881170 3.491554 7.378236 40 H 5.082734 7.125003 2.510178 5.649857 6.142172 41 H 4.087119 4.311842 4.908375 10.601509 4.392284 42 H 7.013997 5.981909 8.265830 14.819538 6.933736 43 H 6.649469 5.951440 7.426411 14.619586 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136071 3.755719 46 H 5.583563 6.837734 2.961509 9.584250 6.563034 47 H 6.612393 7.834059 3.474206 10.542283 7.678919 48 H 6.031909 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465818 21 C 8.277782 6.320288 6.464047 6.130406 6.765718 22 C 9.145652 7.396419 7.525149 7.324776 7.873890 23 C 9.144785 7.595418 7.558362 7.516197 7.905337 24 C 8.270993 6.769348 6.535607 6.570654 6.833223 25 C 7.307380 5.578868 5.286460 5.210647 5.525595 26 C 3.187489 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700326 29 C 4.499372 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365984 3.844299 4.425988 4.669974 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332343 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684894 5.841259 4.953400 5.698797 37 H 8.520457 6.464979 6.754707 6.299430 7.054218 38 H 9.978302 8.251537 8.485354 8.259162 8.860081 39 H 8.524712 7.239019 6.883372 7.046535 7.167077 40 H 6.771584 5.112227 4.579745 4.582269 4.737707 41 H 3.838569 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092043 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411023 7.713872 32 H 6.739376 7.894309 6.994673 8.745342 7.059651 33 H 5.679146 7.568707 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941645 37 H 4.824646 2.747357 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834810 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065375 45 H 2.553872 3.867065 3.481351 8.045467 4.411937 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703928 4.534195 4.422470 9.434048 5.598218 48 H 3.435145 5.727667 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019378 10.912650 10.638098 9.406812 8.363927 29 C 10.783230 11.777601 11.630052 10.452840 9.326685 30 C 10.267802 11.365241 11.381501 10.296983 9.078120 31 C 8.911557 10.035388 10.113936 9.080412 7.826873 32 H 7.815011 8.242680 7.965923 7.218435 6.735262 33 H 9.003817 9.957518 10.011644 9.117106 8.071557 34 H 5.037907 5.927022 5.773602 4.665948 3.477671 35 H 6.797526 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579662 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151899 12.251216 11.212012 9.959659 44 H 7.011050 8.165878 8.486416 7.727035 6.498565 45 H 5.331004 6.429738 6.739301 6.040890 4.858996 46 H 6.418157 7.396988 7.259354 6.092506 4.865224 47 H 6.812559 7.961440 8.093352 7.110566 5.799022 48 H 7.820031 8.912544 8.891827 7.767232 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434307 6.219946 7.009744 7.080826 33 H 3.016672 3.475641 3.844180 3.842944 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273422 9.077522 10.450576 11.100067 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082413 8.108518 9.392300 10.531090 10.517891 40 H 5.845044 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207453 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905854 0.000000 35 H 2.820244 7.100361 4.729304 3.486572 0.000000 36 H 7.826255 8.696692 8.495369 5.183616 5.218130 37 H 9.080013 8.276625 9.182623 5.566849 6.814245 38 H 10.967349 8.990294 10.795835 6.949300 8.936974 39 H 9.379724 7.272082 9.393666 4.964587 8.061613 40 H 7.076911 6.391931 7.492112 2.708613 5.603833 41 H 3.371056 5.069975 4.050953 3.173845 4.530288 42 H 3.392062 7.770669 4.605271 6.933632 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570694 44 H 2.790849 5.162018 2.696429 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143967 2.625831 3.063587 47 H 4.436293 8.521726 6.748877 3.875793 2.519324 48 H 3.083327 7.767553 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738263 10.000986 7.256710 5.387812 42 H 11.086179 12.184611 13.839218 11.506473 9.451128 43 H 9.709745 11.110092 13.067577 11.484913 9.192088 44 H 5.972016 7.013475 8.967376 8.253098 6.073585 45 H 4.766370 5.423535 7.242264 6.626366 4.570985 46 H 5.816782 6.864191 8.428458 6.312116 3.970617 47 H 5.434132 7.013628 8.902082 7.516025 5.117382 48 H 6.732832 8.113101 9.909844 8.021471 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459288 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192650 4.591947 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756693215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212809377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000035 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2238 196. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000337 -0.000003249 -0.000002067 2 9 -0.000000547 -0.000001503 -0.000000903 3 9 0.000002381 0.000003114 0.000001506 4 8 0.000000686 0.000000893 0.000000448 5 7 -0.000002141 0.000000767 0.000001213 6 7 -0.000002442 0.000001415 0.000001526 7 7 -0.000002975 0.000002383 0.000002347 8 7 0.000000446 -0.000001035 -0.000000850 9 7 -0.000000041 0.000001657 0.000001156 10 6 -0.000002895 0.000002455 0.000002358 11 6 -0.000002534 0.000001225 0.000001294 12 6 -0.000001388 -0.000000156 0.000000193 13 6 0.000000067 -0.000000208 -0.000000064 14 6 0.000000915 -0.000001194 -0.000001149 15 6 0.000002435 -0.000001140 -0.000001415 16 6 0.000000455 -0.000001816 -0.000001139 17 6 -0.000000435 -0.000002896 -0.000001793 18 6 -0.000000048 -0.000001570 -0.000001109 19 6 -0.000000125 0.000001194 0.000000708 20 6 -0.000000079 -0.000000888 -0.000000687 21 6 -0.000000878 -0.000001452 -0.000000621 22 6 -0.000000953 -0.000000727 -0.000000255 23 6 0.000000076 0.000000353 0.000000324 24 6 0.000000753 0.000000946 0.000000483 25 6 0.000000767 0.000000300 -0.000000073 26 6 0.000000656 0.000000332 0.000000059 27 6 0.000001264 0.000001526 0.000000776 28 6 0.000001699 0.000002013 0.000000764 29 6 0.000001291 0.000001222 0.000000548 30 6 0.000000569 0.000000040 -0.000000053 31 6 0.000000400 -0.000000382 -0.000000487 32 1 -0.000003182 0.000003174 0.000002961 33 1 -0.000002343 0.000000917 0.000001192 34 1 0.000000573 0.000000542 0.000000084 35 1 0.000000453 -0.000002047 -0.000001445 36 1 -0.000000885 -0.000003538 -0.000002164 37 1 -0.000001517 -0.000002343 -0.000001166 38 1 -0.000001501 -0.000001140 -0.000000387 39 1 0.000001363 0.000001874 0.000000890 40 1 0.000001366 0.000000651 0.000000133 41 1 0.000001639 0.000002128 0.000001046 42 1 0.000001624 0.000001596 0.000000661 43 1 0.000000307 -0.000000569 -0.000000438 44 1 -0.000001903 -0.000001082 -0.000000131 45 1 -0.000001815 -0.000000719 -0.000000072 46 1 0.000002956 -0.000000332 -0.000000940 47 1 0.000002978 -0.000001904 -0.000002012 48 1 0.000002845 -0.000000826 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000041 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 4.14D-11 DEPred=-2.22D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.86261230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 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0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-9.303025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025396 10.793242 2.825097 3 9 0 2.451662 9.492843 0.044059 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086028 11.149277 5.102094 6 7 0 2.097043 10.862109 5.947819 7 7 0 2.723939 12.460354 4.473063 8 7 0 -0.528070 7.361689 6.474258 9 7 0 3.815126 4.275761 11.919165 10 6 0 3.051931 11.675307 5.531691 11 6 0 1.478434 12.094209 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372946 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795372 17 6 0 -2.201400 7.295544 8.057925 18 6 0 -0.887283 7.037198 7.762377 19 6 0 3.017751 4.747226 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088987 6.423673 10.051639 22 6 0 0.858278 5.861451 10.892576 23 6 0 2.036641 5.325517 10.352126 24 6 0 2.254669 5.360355 8.967737 25 6 0 1.298031 5.921811 8.135593 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331174 2.025184 28 6 0 1.340229 9.811700 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018664 11.706861 6.015548 33 1 0 0.832320 12.479271 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950302 4.120633 36 1 0 -2.739354 7.102432 8.975451 37 1 0 -0.985541 6.858367 10.482486 38 1 0 0.698621 5.841803 11.965730 39 1 0 3.168224 4.945588 8.554079 40 1 0 1.458414 5.944592 7.063057 41 1 0 1.968570 8.716725 2.471409 42 1 0 0.527754 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971797 11.058752 4.865907 45 1 0 -0.284875 10.075115 6.172403 46 1 0 -0.491645 6.482800 3.646400 47 1 0 -2.267374 6.486089 3.597064 48 1 0 -1.343696 7.408182 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872007 5.494765 2.820818 0.000000 6 N 5.900393 5.172103 6.070834 3.049361 1.349025 7 N 7.599726 5.296342 5.338196 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042052 8.930292 10.058115 10 C 7.183447 5.820906 5.936124 3.981185 2.079912 11 C 6.562102 3.992310 5.022229 3.733594 1.345459 12 C 4.052535 3.007926 5.791908 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900362 2.440818 3.830926 15 C 3.744945 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296615 9.523715 4.946850 5.864758 18 C 2.542175 6.307131 8.760775 4.033853 5.280176 19 C 8.185551 11.506150 12.151092 7.896969 9.060638 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664048 10.771553 6.005378 6.943342 22 C 6.076017 9.885462 11.550592 6.884272 7.844913 23 C 6.760733 10.151470 11.126324 6.686705 7.898271 24 C 6.290507 9.250257 9.836071 5.538517 7.058367 25 C 4.973173 7.935829 8.919420 4.408842 6.047600 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943828 5.055462 30 C 6.921915 2.347262 3.613300 4.794861 4.640920 31 C 5.589405 1.356428 4.072390 3.682822 3.634044 32 H 7.972927 6.895240 6.558662 4.701455 3.121802 33 H 6.741816 3.376793 4.812246 4.220643 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208237 10.603323 6.008390 6.783318 37 H 4.427793 8.671802 11.301132 6.508290 7.186927 38 H 6.778389 10.746544 12.590849 7.903405 8.684980 39 H 7.116042 9.694843 9.675300 5.733475 7.398479 40 H 4.910521 7.321656 7.927355 3.573637 5.574297 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116297 2.312028 6.117382 3.363946 2.073313 45 H 3.467062 3.840518 6.736785 2.723479 2.044203 46 H 4.223228 4.648317 5.540782 2.597672 5.136546 47 H 3.519785 4.382471 6.628251 3.930017 5.937655 48 H 4.645530 3.479584 4.927678 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406960 6.369986 0.000000 9 N 9.054765 11.118574 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804876 0.000000 11 C 2.203912 1.321067 5.609526 11.213229 2.085665 12 C 2.427737 3.594303 3.341578 9.958144 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330165 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952212 17 C 5.970724 7.986580 2.304866 7.760597 7.291205 18 C 5.179650 7.298707 1.376074 6.856901 6.481159 19 C 8.123489 10.249054 6.472283 1.163106 8.961503 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428047 8.687611 3.724288 4.831489 7.607560 22 C 7.140850 9.393421 4.867670 3.508739 8.206834 23 C 7.074985 9.270472 5.075589 2.592414 8.036619 24 C 6.278061 8.416193 4.238680 3.510314 7.233303 25 C 5.461806 7.628885 2.857959 4.833288 6.554326 26 C 3.973126 4.237703 4.397291 11.261239 4.555880 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492912 1.081520 33 H 3.231397 2.149503 6.096886 12.160637 3.145877 34 H 3.215205 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878423 3.348575 7.721188 8.143074 37 H 6.789365 9.014192 4.065526 5.637403 8.000904 38 H 7.960799 10.200352 5.828472 3.488161 8.998039 39 H 6.553262 8.562931 4.881167 3.491555 7.378176 40 H 5.082674 7.124940 2.510172 5.649857 6.142107 41 H 4.087127 4.311840 4.908374 10.601511 4.392289 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837727 2.961512 9.584255 6.563032 47 H 6.612393 7.834055 3.474205 10.542283 7.678918 48 H 6.031913 6.810612 4.159312 11.274611 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731241 4.782363 3.914766 4.693072 18 C 6.607506 4.329353 4.228261 3.662575 4.347080 19 C 10.255324 8.881936 8.854907 8.891195 9.230873 20 C 7.302620 5.296238 5.227623 4.916970 5.465818 21 C 8.277812 6.320312 6.464061 6.130411 6.765715 22 C 9.145677 7.396439 7.525162 7.324780 7.873888 23 C 9.144785 7.595420 7.558364 7.516199 7.905340 24 C 8.270965 6.769332 6.535598 6.570653 6.833230 25 C 7.307351 5.578849 5.286448 5.210644 5.525602 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332336 2.655348 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077270 5.684902 5.841263 4.953399 5.698792 37 H 8.520510 6.465020 6.754732 6.299439 7.054214 38 H 9.978343 8.251567 8.485373 8.259168 8.860077 39 H 8.524663 7.238989 6.883353 7.046531 7.167086 40 H 6.771528 5.112189 4.579719 4.582263 4.737720 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113287 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717198 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499194 30 C 5.863994 8.199384 7.934066 12.647957 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713875 32 H 6.739376 7.894316 6.994675 8.745337 7.059652 33 H 5.679147 7.568717 7.151868 11.172787 7.997380 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826084 44 H 3.365429 5.085532 4.956770 9.801680 6.065378 45 H 2.553875 3.867075 3.481357 8.045467 4.411941 46 H 2.756371 4.800559 4.171949 8.521961 5.053760 47 H 2.703925 4.534187 4.422466 9.434048 5.598215 48 H 3.435145 5.727663 5.398547 10.192758 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003472 8.954986 7.855398 6.654578 27 C 8.633070 9.528063 9.278425 8.067607 6.997941 28 C 10.019392 10.912662 10.638100 9.406801 8.363915 29 C 10.783244 11.777614 11.630054 10.452829 9.326674 30 C 10.267817 11.365254 11.381504 10.296974 9.078110 31 C 8.911571 10.035401 10.113939 9.080403 7.826863 32 H 7.815044 8.242709 7.965919 7.218396 6.735224 33 H 9.003845 9.957542 10.011644 9.117080 8.071530 34 H 5.037920 5.927034 5.773605 4.665939 3.477659 35 H 6.797531 8.063916 8.384376 7.524868 6.151453 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182390 8.961104 8.579663 7.317742 6.351704 42 H 11.861979 12.843988 12.667138 11.470234 10.367495 43 H 11.001614 12.151912 12.251218 11.212003 9.959649 44 H 7.011071 8.165895 8.486417 7.727019 6.498548 45 H 5.331029 6.429758 6.739302 6.040872 4.858975 46 H 6.418155 7.396988 7.259359 6.092516 4.865234 47 H 6.812548 7.961430 8.093352 7.110575 5.799032 48 H 7.820031 8.912545 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219956 7.009753 7.080833 33 H 3.016664 3.475632 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273447 9.077546 10.450599 11.100091 10.459764 38 H 9.979028 10.546943 11.932388 12.768462 12.311797 39 H 8.082394 8.108497 9.392279 10.531070 10.517872 40 H 5.845020 6.075996 7.420131 8.429798 8.270162 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261224 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948036 4.905847 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826259 8.696701 8.495382 5.183619 5.218129 37 H 9.080039 8.276684 9.182674 5.566870 6.814254 38 H 10.967368 8.990343 10.795874 6.949317 8.936980 39 H 9.379707 7.272015 9.393621 4.964570 8.061608 40 H 7.076890 6.391862 7.492060 2.708582 5.603827 41 H 3.371056 5.069982 4.050943 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638413 2.573029 45 H 4.093715 4.605177 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143956 2.625831 3.063587 47 H 4.436293 8.521725 6.748872 3.875792 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325206 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738285 10.001004 7.256688 5.387783 42 H 11.086180 12.184636 13.839238 11.506452 9.451104 43 H 9.709749 11.110118 13.067596 11.484896 9.192068 44 H 5.972024 7.013514 8.967404 8.253070 6.073551 45 H 4.766381 5.423579 7.242294 6.626335 4.570945 46 H 5.816779 6.864187 8.428455 6.312129 3.970635 47 H 5.434123 7.013610 8.902067 7.516041 5.117404 48 H 6.732828 8.113100 9.909843 8.021481 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459279 6.096526 4.759945 4.396382 47 H 4.917932 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754489713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210605967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000023 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1628 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000215 -0.000003282 -0.000002182 2 9 -0.000000389 -0.000001561 -0.000000908 3 9 0.000002387 0.000003126 0.000001480 4 8 0.000000712 0.000000836 0.000000390 5 7 -0.000002133 0.000000778 0.000000910 6 7 -0.000002387 0.000001529 0.000001642 7 7 -0.000002964 0.000002379 0.000002279 8 7 0.000000417 -0.000000981 -0.000000697 9 7 -0.000000024 0.000001676 0.000001163 10 6 -0.000002851 0.000002390 0.000002338 11 6 -0.000002464 0.000001353 0.000001606 12 6 -0.000001563 -0.000000471 0.000000080 13 6 0.000000219 -0.000000038 -0.000000149 14 6 0.000000802 -0.000001355 -0.000001040 15 6 0.000002529 -0.000001063 -0.000001313 16 6 0.000000318 -0.000001705 -0.000001343 17 6 -0.000000392 -0.000002854 -0.000001824 18 6 -0.000000031 -0.000001677 -0.000001004 19 6 -0.000000088 0.000001124 0.000000739 20 6 -0.000000064 -0.000000923 -0.000000583 21 6 -0.000000843 -0.000001394 -0.000000801 22 6 -0.000000800 -0.000000759 -0.000000299 23 6 -0.000000132 0.000000477 0.000000295 24 6 0.000000718 0.000000936 0.000000431 25 6 0.000000707 0.000000247 0.000000062 26 6 0.000000588 0.000000362 0.000000085 27 6 0.000001377 0.000001561 0.000000658 28 6 0.000001671 0.000001935 0.000000985 29 6 0.000001366 0.000001245 0.000000451 30 6 0.000000607 0.000000058 -0.000000157 31 6 0.000000150 -0.000000369 -0.000000178 32 1 -0.000003200 0.000003205 0.000002915 33 1 -0.000002345 0.000000884 0.000001209 34 1 0.000000597 0.000000466 0.000000255 35 1 0.000000404 -0.000002004 -0.000001461 36 1 -0.000000807 -0.000003565 -0.000002162 37 1 -0.000001523 -0.000002294 -0.000001164 38 1 -0.000001489 -0.000001121 -0.000000391 39 1 0.000001352 0.000001845 0.000000905 40 1 0.000001354 0.000000645 0.000000079 41 1 0.000001607 0.000002155 0.000001007 42 1 0.000001605 0.000001604 0.000000663 43 1 0.000000286 -0.000000558 -0.000000459 44 1 -0.000001942 -0.000001025 -0.000000264 45 1 -0.000001832 -0.000000724 0.000000000 46 1 0.000002913 -0.000000340 -0.000000963 47 1 0.000002945 -0.000001934 -0.000002025 48 1 0.000002847 -0.000000820 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000035 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= -5.82D-11 DEPred=-9.30D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.21560339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.255256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947819 7 7 0 2.723927 12.460365 4.473071 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815124 4.275756 11.919163 10 6 0 3.051923 11.675313 5.531694 11 6 0 1.478423 12.094216 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423704 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254652 5.360321 8.967732 25 6 0 1.298016 5.921779 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731406 29 6 0 0.380229 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449553 2.143190 32 1 0 4.018656 11.706869 6.015550 33 1 0 0.832306 12.479280 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950294 4.120628 36 1 0 -2.739350 7.102438 8.975452 37 1 0 -0.985512 6.858425 10.482488 38 1 0 0.698648 5.841858 11.965734 39 1 0 3.168195 4.945528 8.554072 40 1 0 1.458387 5.944537 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428221 44 1 0 -0.971803 11.058745 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597057 48 1 0 -1.343686 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070826 3.049361 1.349025 7 N 7.599718 5.296341 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339813 9 N 9.345938 12.621066 13.042052 8.930290 10.058116 10 C 7.183440 5.820904 5.936117 3.981187 2.079912 11 C 6.562093 3.992309 5.022231 3.733601 1.345459 12 C 4.052527 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060639 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664034 10.771542 6.005365 6.943316 22 C 6.076017 9.885450 11.550583 6.884261 7.844891 23 C 6.760732 10.151467 11.126324 6.686703 7.898271 24 C 6.290505 9.250263 9.836082 5.538527 7.058389 25 C 4.973171 7.935836 8.919432 4.408854 6.047624 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972922 6.895239 6.558653 4.701456 3.121802 33 H 6.741806 3.376793 4.812253 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671779 11.301112 6.508269 7.186883 38 H 6.778390 10.746526 12.590833 7.903389 8.684946 39 H 7.116039 9.694857 9.675321 5.733493 7.398519 40 H 4.910517 7.321672 7.927379 3.573665 5.574344 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116288 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540791 2.597673 5.136548 47 H 3.519793 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054768 11.118580 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804881 0.000000 11 C 2.203912 1.321067 5.609528 11.213232 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158158 10.330161 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970717 7.986572 2.304866 7.760595 7.291198 18 C 5.179646 7.298704 1.376074 6.856900 6.481157 19 C 8.123491 10.249059 6.472282 1.163106 8.961507 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428019 8.687583 3.724285 4.831489 7.607531 22 C 7.140827 9.393397 4.867667 3.508739 8.206810 23 C 7.074986 9.270475 5.075588 2.592414 8.036622 24 C 6.278089 8.416224 4.238682 3.510313 7.233335 25 C 5.461835 7.628916 2.857961 4.833288 6.554359 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374668 4.788532 6.517170 12.725477 5.426386 29 C 6.075604 5.274466 7.189313 13.820897 6.123898 30 C 5.844860 5.255016 6.664906 13.702742 6.084061 31 C 4.863502 4.757730 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305851 9.492919 1.081520 33 H 3.231397 2.149503 6.096888 12.160640 3.145877 34 H 3.215205 4.952788 1.886205 8.089021 4.320767 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833180 8.878412 3.348575 7.721185 8.143065 37 H 6.789317 9.014142 4.065520 5.637404 8.000854 38 H 7.960761 10.200313 5.828469 3.488161 8.997999 39 H 6.553309 8.562985 4.881170 3.491554 7.378231 40 H 5.082729 7.124997 2.510178 5.649857 6.142166 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013998 5.981910 8.265830 14.819539 6.933737 43 H 6.649470 5.951440 7.426411 14.619587 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837733 2.961509 9.584250 6.563034 47 H 6.612393 7.834059 3.474205 10.542282 7.678919 48 H 6.031909 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228258 3.662574 4.347081 19 C 10.255327 8.881936 8.854905 8.891194 9.230870 20 C 7.302618 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320291 6.464048 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144786 7.595419 7.558363 7.516198 7.905337 24 C 8.270991 6.769347 6.535607 6.570654 6.833224 25 C 7.307378 5.578867 5.286459 5.210647 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141434 30 C 4.216908 4.365985 3.844299 4.425988 4.669973 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332342 2.655350 1.921439 2.481889 3.060531 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520463 6.464984 6.754710 6.299431 7.054218 38 H 9.978307 8.251541 8.485356 8.259163 8.860080 39 H 8.524708 7.239016 6.883370 7.046534 7.167077 40 H 6.771579 5.112223 4.579742 4.582269 4.737708 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189909 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739376 7.894309 6.994673 8.745344 7.059652 33 H 5.679146 7.568707 7.151864 11.172790 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801681 6.065375 45 H 2.553873 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598217 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855407 6.654589 27 C 8.633059 9.528052 9.278424 8.067617 6.997952 28 C 10.019380 10.912652 10.638099 9.406811 8.363926 29 C 10.783232 11.777603 11.630052 10.452839 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078119 31 C 8.911558 10.035390 10.113937 9.080411 7.826872 32 H 7.815015 8.242684 7.965924 7.218432 6.735259 33 H 9.003820 9.957522 10.011645 9.117104 8.071555 34 H 5.037908 5.927023 5.773603 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351717 42 H 11.861967 12.843977 12.667137 11.470244 10.367506 43 H 11.001601 12.151901 12.251216 11.212011 9.959658 44 H 7.011052 8.165880 8.486417 7.727033 6.498564 45 H 5.331006 6.429741 6.739302 6.040889 4.858994 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812558 7.961438 8.093351 7.110567 5.799022 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434309 6.219948 7.009745 7.080827 33 H 3.016671 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007830 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100069 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311779 39 H 8.082411 8.108516 9.392298 10.531089 10.517889 40 H 5.845042 6.076020 7.420154 8.429820 8.270181 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898439 4.950039 4.022315 45 H 3.452970 4.466229 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010464 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948039 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826255 8.696692 8.495370 5.183617 5.218130 37 H 9.080016 8.276632 9.182629 5.566851 6.814246 38 H 10.967351 8.990300 10.795840 6.949302 8.936974 39 H 9.379723 7.272077 9.393662 4.964585 8.061613 40 H 7.076909 6.391925 7.492107 2.708610 5.603833 41 H 3.371056 5.069977 4.050952 3.173845 4.530288 42 H 3.392062 7.770671 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798234 2.549040 3.051991 46 H 4.262058 7.297026 6.143965 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738265 10.000988 7.256708 5.387810 42 H 11.086179 12.184614 13.839220 11.506471 9.451125 43 H 9.709745 11.110095 13.067579 11.484912 9.192086 44 H 5.972016 7.013479 8.967379 8.253095 6.073581 45 H 4.766370 5.423540 7.242267 6.626363 4.570981 46 H 5.816782 6.864190 8.428457 6.312117 3.970619 47 H 5.434132 7.013626 8.902079 7.516026 5.117384 48 H 6.732832 8.113101 9.909843 8.021472 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756480207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212596378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2087 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2242 2147. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000297 -0.000003260 -0.000002087 2 9 -0.000000507 -0.000001513 -0.000000920 3 9 0.000002383 0.000003115 0.000001496 4 8 0.000000692 0.000000890 0.000000419 5 7 -0.000002150 0.000000787 0.000001152 6 7 -0.000002413 0.000001428 0.000001529 7 7 -0.000002960 0.000002398 0.000002303 8 7 0.000000428 -0.000001021 -0.000000848 9 7 -0.000000029 0.000001657 0.000001166 10 6 -0.000002912 0.000002432 0.000002391 11 6 -0.000002506 0.000001225 0.000001376 12 6 -0.000001436 -0.000000245 0.000000171 13 6 0.000000117 -0.000000140 -0.000000077 14 6 0.000000879 -0.000001246 -0.000001113 15 6 0.000002465 -0.000001121 -0.000001390 16 6 0.000000445 -0.000001783 -0.000001189 17 6 -0.000000460 -0.000002894 -0.000001781 18 6 -0.000000059 -0.000001567 -0.000001104 19 6 -0.000000277 0.000001272 0.000000571 20 6 -0.000000075 -0.000000899 -0.000000662 21 6 -0.000000848 -0.000001459 -0.000000593 22 6 -0.000000794 -0.000000799 -0.000000315 23 6 0.000000076 0.000000356 0.000000366 24 6 0.000000735 0.000000940 0.000000614 25 6 0.000000813 0.000000259 -0.000000031 26 6 0.000000652 0.000000337 0.000000070 27 6 0.000001290 0.000001531 0.000000750 28 6 0.000001685 0.000001997 0.000000813 29 6 0.000001300 0.000001228 0.000000527 30 6 0.000000585 0.000000040 -0.000000077 31 6 0.000000332 -0.000000366 -0.000000416 32 1 -0.000003190 0.000003186 0.000002942 33 1 -0.000002344 0.000000912 0.000001187 34 1 0.000000567 0.000000530 0.000000125 35 1 0.000000442 -0.000002040 -0.000001447 36 1 -0.000000871 -0.000003549 -0.000002164 37 1 -0.000001536 -0.000002337 -0.000001170 38 1 -0.000001518 -0.000001140 -0.000000419 39 1 0.000001341 0.000001896 0.000000889 40 1 0.000001364 0.000000668 0.000000103 41 1 0.000001634 0.000002132 0.000001039 42 1 0.000001619 0.000001595 0.000000665 43 1 0.000000307 -0.000000569 -0.000000442 44 1 -0.000001905 -0.000001069 -0.000000158 45 1 -0.000001817 -0.000000722 -0.000000049 46 1 0.000002943 -0.000000333 -0.000000946 47 1 0.000002966 -0.000001913 -0.000002014 48 1 0.000002845 -0.000000826 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001480 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 0.000000043 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.27D-11 DEPred=-7.26D-12 R=-5.89D+00 Trust test=-5.89D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.53783892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000024 0.000004 NO Predicted change in Energy=-1.228760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025395 10.793245 2.825098 3 9 0 2.451658 9.492838 0.044057 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086031 11.149277 5.102093 6 7 0 2.097045 10.862110 5.947819 7 7 0 2.723943 12.460351 4.473061 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815126 4.275762 11.919166 10 6 0 3.051934 11.675306 5.531690 11 6 0 1.478438 12.094207 4.228375 12 6 0 -0.145743 10.401607 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372947 7.095184 3.442901 16 6 0 -1.517968 7.870665 5.795372 17 6 0 -2.201401 7.295542 8.057924 18 6 0 -0.887284 7.037198 7.762377 19 6 0 3.017751 4.747227 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088992 6.423663 10.051638 22 6 0 0.858273 5.861441 10.892575 23 6 0 2.036641 5.325518 10.352127 24 6 0 2.254673 5.360365 8.967739 25 6 0 1.298036 5.921821 8.135595 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340227 9.811697 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143190 32 1 0 4.018666 11.706860 6.015547 33 1 0 0.832325 12.479269 3.452383 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950304 4.120634 36 1 0 -2.739356 7.102430 8.975450 37 1 0 -0.985550 6.858349 10.482485 38 1 0 0.698611 5.841786 11.965729 39 1 0 3.168232 4.945607 8.554082 40 1 0 1.458423 5.944610 7.063059 41 1 0 1.968568 8.716722 2.471407 42 1 0 0.527751 10.969053 -0.887543 43 1 0 -1.546210 11.552203 0.428220 44 1 0 -0.971796 11.058753 4.865908 45 1 0 -0.284873 10.075116 6.172404 46 1 0 -0.491646 6.482801 3.646400 47 1 0 -2.267376 6.486091 3.597066 48 1 0 -1.343698 7.408183 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872007 5.494767 2.820818 0.000000 6 N 5.900395 5.172102 6.070838 3.049362 1.349025 7 N 7.599728 5.296342 5.338197 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042053 8.930293 10.058114 10 C 7.183449 5.820905 5.936128 3.981184 2.079912 11 C 6.562104 3.992309 5.022230 3.733593 1.345459 12 C 4.052538 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900361 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296616 9.523715 4.946851 5.864760 18 C 2.542175 6.307132 8.760775 4.033854 5.280177 19 C 8.185551 11.506149 12.151092 7.896969 9.060638 20 C 3.980607 7.581422 9.433487 4.692539 5.971662 21 C 4.701471 8.664052 10.771557 6.005382 6.943350 22 C 6.076017 9.885465 11.550596 6.884276 7.844920 23 C 6.760733 10.151470 11.126325 6.686706 7.898271 24 C 6.290508 9.250255 9.836069 5.538514 7.058360 25 C 4.973174 7.935826 8.919417 4.408839 6.047593 26 C 5.252984 2.376875 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575623 28 C 7.601594 4.083432 1.345136 4.031297 4.577848 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921915 2.347262 3.613300 4.794861 4.640921 31 C 5.589405 1.356428 4.072390 3.682822 3.634044 32 H 7.972930 6.895240 6.558667 4.701455 3.121802 33 H 6.741818 3.376792 4.812245 4.220641 2.134195 34 H 4.089757 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783321 37 H 4.427793 8.671808 11.301138 6.508297 7.186941 38 H 6.778389 10.746548 12.590855 7.903411 8.684990 39 H 7.116042 9.694839 9.675295 5.733469 7.398468 40 H 4.910522 7.321651 7.927348 3.573629 5.574283 41 H 6.562863 4.515395 2.593793 2.245379 3.690082 42 H 8.884021 4.509231 2.597788 5.988425 6.018297 43 H 7.362235 2.559426 4.513481 5.764925 5.379232 44 H 4.116299 2.312028 6.117383 3.363946 2.073313 45 H 3.467065 3.840518 6.736786 2.723478 2.044203 46 H 4.223227 4.648317 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369986 0.000000 9 N 9.054765 11.118573 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804875 0.000000 11 C 2.203912 1.321067 5.609526 11.213228 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338217 2.938146 9.937355 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158160 10.330165 6.702248 16 C 4.694710 6.388078 1.303779 8.880657 5.952212 17 C 5.970727 7.986583 2.304866 7.760596 7.291208 18 C 5.179651 7.298709 1.376074 6.856900 6.481161 19 C 8.123489 10.249053 6.472283 1.163106 8.961502 20 C 5.543228 7.773826 2.454793 5.390106 6.759357 21 C 6.428056 8.687620 3.724289 4.831488 7.607569 22 C 7.140858 9.393428 4.867670 3.508739 8.206842 23 C 7.074986 9.270471 5.075589 2.592414 8.036619 24 C 6.278054 8.416184 4.238680 3.510313 7.233294 25 C 5.461797 7.628875 2.857958 4.833288 6.554317 26 C 3.973128 4.237703 4.397291 11.261239 4.555881 27 C 4.306033 4.256419 5.162084 11.415145 4.607968 28 C 5.374679 4.788534 6.517169 12.725479 5.426395 29 C 6.075613 5.274470 7.189313 13.820898 6.123906 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863506 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305848 9.492911 1.081520 33 H 3.231397 2.149503 6.096886 12.160636 3.145877 34 H 3.215205 4.952781 1.886205 8.089023 4.320764 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833192 8.878427 3.348575 7.721188 8.143078 37 H 6.789380 9.014208 4.065528 5.637402 8.000920 38 H 7.960811 10.200365 5.828473 3.488160 8.998052 39 H 6.553248 8.562915 4.881166 3.491555 7.378159 40 H 5.082657 7.124922 2.510171 5.649856 6.142089 41 H 4.087131 4.311840 4.908374 10.601512 4.392292 42 H 7.014007 5.981914 8.265830 14.819540 6.933746 43 H 6.649475 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056101 10.893670 4.124779 45 H 2.518597 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837725 2.961513 9.584256 6.563031 47 H 6.612394 7.834055 3.474205 10.542284 7.678918 48 H 6.031914 6.810611 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157782 4.731243 4.782364 3.914766 4.693071 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255324 8.881936 8.854907 8.891195 9.230874 20 C 7.302621 5.296239 5.227623 4.916970 5.465818 21 C 8.277820 6.320318 6.464065 6.130412 6.765714 22 C 9.145684 7.396444 7.525165 7.324781 7.873888 23 C 9.144784 7.595420 7.558365 7.516199 7.905341 24 C 8.270958 6.769327 6.535595 6.570652 6.833232 25 C 7.307343 5.578844 5.286445 5.210644 5.525604 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632020 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499372 5.047048 4.346427 5.135892 5.141429 30 C 4.216908 4.365987 3.844300 4.425988 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818220 34 H 4.332335 2.655348 1.921438 2.481888 3.060532 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077273 5.684905 5.841264 4.953399 5.698791 37 H 8.520525 6.465031 6.754739 6.299441 7.054212 38 H 9.978354 8.251575 8.485378 8.259169 8.860076 39 H 8.524649 7.238980 6.883348 7.046529 7.167089 40 H 6.771513 5.112178 4.579712 4.582262 4.737724 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189908 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526251 12.819069 9.499195 30 C 5.863993 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739376 7.894318 6.994676 8.745336 7.059653 33 H 5.679147 7.568720 7.151870 11.172786 7.997381 34 H 2.424750 4.144304 3.120730 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611384 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572077 43 H 6.508521 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085534 4.956771 9.801680 6.065379 45 H 2.553875 3.867078 3.481358 8.045467 4.411942 46 H 2.756371 4.800558 4.171949 8.521962 5.053761 47 H 2.703925 4.534184 4.422465 9.434048 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954986 7.855396 6.654575 27 C 8.633074 9.528066 9.278426 8.067604 6.997938 28 C 10.019396 10.912666 10.638101 9.406798 8.363912 29 C 10.783248 11.777617 11.630054 10.452827 9.326671 30 C 10.267821 11.365257 11.381504 10.296971 9.078107 31 C 8.911575 10.035404 10.113939 9.080401 7.826861 32 H 7.815053 8.242718 7.965919 7.218386 6.735214 33 H 9.003853 9.957549 10.011643 9.117073 8.071523 34 H 5.037924 5.927037 5.773605 4.665937 3.477656 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961108 8.579664 7.317740 6.351701 42 H 11.861983 12.843992 12.667139 11.470232 10.367492 43 H 11.001618 12.151915 12.251219 11.212001 9.959647 44 H 7.011077 8.165900 8.486417 7.727014 6.498543 45 H 5.331035 6.429763 6.739302 6.040867 4.858969 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891832 7.767241 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434317 6.219959 7.009756 7.080834 33 H 3.016662 3.475630 3.844171 3.842937 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273453 9.077552 10.450606 11.100098 10.459771 38 H 9.979033 10.546948 11.932393 12.768468 12.311802 39 H 8.082389 8.108491 9.392273 10.531065 10.517868 40 H 5.845014 6.075989 7.420125 8.429792 8.270156 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330418 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948036 4.905845 0.000000 35 H 2.820245 7.100360 4.729302 3.486570 0.000000 36 H 7.826260 8.696704 8.495385 5.183620 5.218129 37 H 9.080045 8.276701 9.182688 5.566876 6.814256 38 H 10.967373 8.990357 10.795885 6.949321 8.936981 39 H 9.379702 7.271997 9.393608 4.964565 8.061606 40 H 7.076884 6.391843 7.492046 2.708574 5.603825 41 H 3.371056 5.069986 4.050941 3.173843 4.530286 42 H 3.392062 7.770682 4.605265 6.933631 6.069755 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549037 3.051991 46 H 4.262054 7.297024 6.143954 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083324 7.767557 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738291 10.001009 7.256682 5.387775 42 H 11.086180 12.184642 13.839243 11.506447 9.451098 43 H 9.709749 11.110124 13.067601 11.484891 9.192063 44 H 5.972026 7.013524 8.967411 8.253061 6.073541 45 H 4.766384 5.423591 7.242302 6.626326 4.570933 46 H 5.816778 6.864185 8.428455 6.312133 3.970640 47 H 5.434120 7.013605 8.902063 7.516046 5.117410 48 H 6.732826 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501835 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459277 6.096526 4.759946 4.396382 47 H 4.917931 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192644 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754071532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210187827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2314 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000188 -0.000003305 -0.000002155 2 9 -0.000000408 -0.000001556 -0.000000902 3 9 0.000002379 0.000003131 0.000001481 4 8 0.000000702 0.000000825 0.000000366 5 7 -0.000002182 0.000000725 0.000000908 6 7 -0.000002357 0.000001527 0.000001644 7 7 -0.000002932 0.000002336 0.000002342 8 7 0.000000468 -0.000000982 -0.000000743 9 7 -0.000000086 0.000001716 0.000001107 10 6 -0.000002856 0.000002441 0.000002286 11 6 -0.000002414 0.000001398 0.000001631 12 6 -0.000001581 -0.000000519 0.000000091 13 6 0.000000265 -0.000000024 -0.000000137 14 6 0.000000791 -0.000001389 -0.000001034 15 6 0.000002544 -0.000001036 -0.000001290 16 6 0.000000315 -0.000001690 -0.000001338 17 6 -0.000000503 -0.000002828 -0.000001818 18 6 -0.000000045 -0.000001663 -0.000001030 19 6 0.000000117 0.000000998 0.000000917 20 6 -0.000000042 -0.000000945 -0.000000509 21 6 -0.000000906 -0.000001356 -0.000000834 22 6 -0.000000893 -0.000000719 -0.000000273 23 6 -0.000000159 0.000000493 0.000000291 24 6 0.000000747 0.000000940 0.000000312 25 6 0.000000686 0.000000259 0.000000000 26 6 0.000000560 0.000000375 0.000000108 27 6 0.000001395 0.000001565 0.000000637 28 6 0.000001672 0.000001936 0.000000987 29 6 0.000001351 0.000001252 0.000000463 30 6 0.000000631 0.000000048 -0.000000170 31 6 0.000000172 -0.000000368 -0.000000194 32 1 -0.000003220 0.000003202 0.000002907 33 1 -0.000002379 0.000000887 0.000001174 34 1 0.000000589 0.000000474 0.000000267 35 1 0.000000396 -0.000002002 -0.000001461 36 1 -0.000000783 -0.000003570 -0.000002169 37 1 -0.000001502 -0.000002293 -0.000001173 38 1 -0.000001483 -0.000001121 -0.000000352 39 1 0.000001378 0.000001824 0.000000901 40 1 0.000001347 0.000000644 0.000000079 41 1 0.000001610 0.000002153 0.000001012 42 1 0.000001603 0.000001602 0.000000669 43 1 0.000000287 -0.000000560 -0.000000459 44 1 -0.000001947 -0.000001007 -0.000000286 45 1 -0.000001832 -0.000000712 0.000000009 46 1 0.000002907 -0.000000341 -0.000000966 47 1 0.000002938 -0.000001941 -0.000002029 48 1 0.000002847 -0.000000823 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001479 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 0.000000042 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= -3.46D-11 DEPred=-1.23D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.42097945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000024 0.000004 NO Predicted change in Energy=-1.207878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947819 7 7 0 2.723927 12.460364 4.473071 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675312 5.531694 11 6 0 1.478423 12.094216 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201398 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423704 10.051640 22 6 0 0.858294 5.861481 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254653 5.360321 8.967732 25 6 0 1.298016 5.921779 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731406 29 6 0 0.380229 10.610023 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449554 2.143190 32 1 0 4.018656 11.706868 6.015550 33 1 0 0.832307 12.479280 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102437 8.975452 37 1 0 -0.985512 6.858424 10.482488 38 1 0 0.698648 5.841857 11.965733 39 1 0 3.168196 4.945530 8.554072 40 1 0 1.458387 5.944538 7.063049 41 1 0 1.968576 8.716731 2.471412 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058746 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409644 3.872006 5.494761 2.820820 0.000000 6 N 5.900387 5.172101 6.070826 3.049360 1.349025 7 N 7.599718 5.296342 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621066 13.042051 8.930290 10.058115 10 C 7.183440 5.820904 5.936117 3.981187 2.079912 11 C 6.562093 3.992309 5.022231 3.733601 1.345459 12 C 4.052528 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771542 6.005365 6.943316 22 C 6.076017 9.885451 11.550582 6.884261 7.844891 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836082 5.538526 7.058388 25 C 4.973171 7.935836 8.919431 4.408854 6.047623 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972922 6.895239 6.558653 4.701456 3.121802 33 H 6.741806 3.376793 4.812253 4.220651 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671779 11.301112 6.508269 7.186883 38 H 6.778390 10.746526 12.590833 7.903389 8.684946 39 H 7.116039 9.694856 9.675320 5.733492 7.398518 40 H 4.910517 7.321671 7.927378 3.573664 5.574343 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540791 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464170 13 C 3.271242 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970717 7.986572 2.304866 7.760595 7.291198 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249058 6.472282 1.163106 8.961506 20 C 5.543225 7.773824 2.454793 5.390105 6.759354 21 C 6.428019 8.687583 3.724285 4.831489 7.607531 22 C 7.140826 9.393396 4.867667 3.508739 8.206809 23 C 7.074986 9.270474 5.075588 2.592414 8.036621 24 C 6.278087 8.416222 4.238682 3.510313 7.233333 25 C 5.461833 7.628915 2.857961 4.833288 6.554357 26 C 3.973123 4.237705 4.397290 11.261237 4.555879 27 C 4.306024 4.256419 5.162085 11.415143 4.607962 28 C 5.374668 4.788532 6.517170 12.725477 5.426386 29 C 6.075605 5.274466 7.189313 13.820896 6.123898 30 C 5.844861 5.255016 6.664906 13.702741 6.084062 31 C 4.863502 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952788 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833180 8.878413 3.348575 7.721185 8.143065 37 H 6.789317 9.014142 4.065520 5.637404 8.000854 38 H 7.960761 10.200312 5.828469 3.488161 8.997998 39 H 6.553308 8.562983 4.881170 3.491554 7.378229 40 H 5.082727 7.124996 2.510178 5.649857 6.142165 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013998 5.981910 8.265830 14.819538 6.933737 43 H 6.649470 5.951440 7.426411 14.619587 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837733 2.961509 9.584250 6.563034 47 H 6.612393 7.834059 3.474206 10.542282 7.678919 48 H 6.031909 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891194 9.230870 20 C 7.302618 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320291 6.464048 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270990 6.769346 6.535606 6.570654 6.833224 25 C 7.307377 5.578866 5.286459 5.210647 5.525596 26 C 3.187489 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216908 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332342 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520463 6.464984 6.754710 6.299431 7.054218 38 H 9.978307 8.251541 8.485356 8.259163 8.860080 39 H 8.524706 7.239015 6.883369 7.046534 7.167078 40 H 6.771578 5.112223 4.579742 4.582268 4.737709 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189909 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739376 7.894309 6.994673 8.745342 7.059651 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761322 8.637666 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065376 45 H 2.553873 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855407 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406811 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911558 10.035390 10.113936 9.080411 7.826872 32 H 7.815014 8.242683 7.965923 7.218430 6.735257 33 H 9.003820 9.957521 10.011644 9.117103 8.071554 34 H 5.037908 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001601 12.151901 12.251216 11.212011 9.959658 44 H 7.011052 8.165880 8.486417 7.727033 6.498564 45 H 5.331007 6.429741 6.739302 6.040888 4.858994 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812558 7.961438 8.093352 7.110567 5.799023 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434309 6.219948 7.009746 7.080827 33 H 3.016671 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311779 39 H 8.082411 8.108515 9.392297 10.531088 10.517889 40 H 5.845042 6.076019 7.420154 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466229 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905853 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826256 8.696692 8.495370 5.183617 5.218130 37 H 9.080016 8.276632 9.182629 5.566851 6.814246 38 H 10.967351 8.990299 10.795840 6.949302 8.936974 39 H 9.379722 7.272075 9.393661 4.964585 8.061613 40 H 7.076909 6.391923 7.492106 2.708610 5.603832 41 H 3.371056 5.069977 4.050952 3.173845 4.530288 42 H 3.392062 7.770671 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798234 2.549040 3.051991 46 H 4.262058 7.297026 6.143965 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738265 10.000988 7.256708 5.387809 42 H 11.086179 12.184614 13.839220 11.506470 9.451125 43 H 9.709745 11.110095 13.067579 11.484911 9.192086 44 H 5.972016 7.013479 8.967380 8.253095 6.073581 45 H 4.766370 5.423540 7.242268 6.626363 4.570981 46 H 5.816782 6.864190 8.428457 6.312117 3.970619 47 H 5.434131 7.013626 8.902080 7.516027 5.117385 48 H 6.732832 8.113101 9.909843 8.021472 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096531 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756579241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212695413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2279 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2400 609. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000392 -0.000003234 -0.000002097 2 9 -0.000000510 -0.000001511 -0.000000916 3 9 0.000002398 0.000003110 0.000001488 4 8 0.000000667 0.000000890 0.000000448 5 7 -0.000002016 0.000000758 0.000001237 6 7 -0.000002527 0.000001484 0.000001416 7 7 -0.000002886 0.000002492 0.000002252 8 7 0.000000339 -0.000001023 -0.000000763 9 7 -0.000000080 0.000001685 0.000001120 10 6 -0.000002926 0.000002333 0.000002481 11 6 -0.000002672 0.000001135 0.000001381 12 6 -0.000001384 -0.000000170 0.000000188 13 6 0.000000110 -0.000000145 -0.000000092 14 6 0.000000881 -0.000001224 -0.000001147 15 6 0.000002463 -0.000001128 -0.000001400 16 6 0.000000578 -0.000001845 -0.000001115 17 6 -0.000000402 -0.000002915 -0.000001752 18 6 0.000000028 -0.000001549 -0.000001252 19 6 -0.000000013 0.000001120 0.000000807 20 6 -0.000000094 -0.000000896 -0.000000670 21 6 -0.000000858 -0.000001450 -0.000000663 22 6 -0.000000945 -0.000000732 -0.000000256 23 6 -0.000000020 0.000000411 0.000000267 24 6 0.000000737 0.000000960 0.000000443 25 6 0.000000743 0.000000297 -0.000000038 26 6 0.000000640 0.000000341 0.000000061 27 6 0.000001258 0.000001532 0.000000782 28 6 0.000001693 0.000001994 0.000000806 29 6 0.000001287 0.000001237 0.000000524 30 6 0.000000564 0.000000041 -0.000000050 31 6 0.000000382 -0.000000394 -0.000000434 32 1 -0.000003157 0.000003197 0.000002948 33 1 -0.000002329 0.000000924 0.000001181 34 1 0.000000576 0.000000534 0.000000102 35 1 0.000000440 -0.000002041 -0.000001449 36 1 -0.000000890 -0.000003548 -0.000002151 37 1 -0.000001530 -0.000002347 -0.000001159 38 1 -0.000001500 -0.000001156 -0.000000381 39 1 0.000001378 0.000001879 0.000000902 40 1 0.000001373 0.000000662 0.000000140 41 1 0.000001636 0.000002132 0.000001034 42 1 0.000001623 0.000001596 0.000000656 43 1 0.000000308 -0.000000568 -0.000000444 44 1 -0.000001902 -0.000001086 -0.000000146 45 1 -0.000001819 -0.000000714 -0.000000081 46 1 0.000002940 -0.000000329 -0.000000945 47 1 0.000002966 -0.000001913 -0.000002014 48 1 0.000002844 -0.000000827 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001481 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 0.000000048 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.00D-11 DEPred=-1.21D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.51137817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.565405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979332 6.700014 2 9 0 -2.025395 10.793247 2.825099 3 9 0 2.451655 9.492835 0.044055 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086032 11.149276 5.102094 6 7 0 2.097045 10.862108 5.947821 7 7 0 2.723947 12.460347 4.473062 8 7 0 -0.528070 7.361692 6.474259 9 7 0 3.815127 4.275765 11.919167 10 6 0 3.051936 11.675302 5.531692 11 6 0 1.478441 12.094205 4.228374 12 6 0 -0.145742 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387630 8.317747 4.367631 15 6 0 -1.372949 7.095186 3.442901 16 6 0 -1.517968 7.870665 5.795373 17 6 0 -2.201401 7.295540 8.057924 18 6 0 -0.887284 7.037198 7.762377 19 6 0 3.017752 4.747230 11.215797 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088995 6.423658 10.051638 22 6 0 0.858271 5.861437 10.892575 23 6 0 2.036642 5.325520 10.352127 24 6 0 2.254677 5.360373 8.967740 25 6 0 1.298039 5.921828 8.135595 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196450 9.331171 2.025182 28 6 0 1.340225 9.811696 0.731399 29 6 0 0.380221 10.610013 0.125272 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449558 2.143190 32 1 0 4.018668 11.706855 6.015550 33 1 0 0.832330 12.479267 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950306 4.120635 36 1 0 -2.739356 7.102427 8.975449 37 1 0 -0.985556 6.858339 10.482484 38 1 0 0.698606 5.841777 11.965728 39 1 0 3.168238 4.945619 8.554084 40 1 0 1.458428 5.944620 7.063061 41 1 0 1.968567 8.716721 2.471406 42 1 0 0.527749 10.969052 -0.887544 43 1 0 -1.546210 11.552204 0.428220 44 1 0 -0.971794 11.058755 4.865908 45 1 0 -0.284873 10.075116 6.172403 46 1 0 -0.491648 6.482802 3.646399 47 1 0 -2.267378 6.486093 3.597066 48 1 0 -1.343701 7.408185 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886209 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241200 4.793551 0.000000 5 N 5.409656 3.872007 5.494769 2.820817 0.000000 6 N 5.900396 5.172103 6.070841 3.049362 1.349025 7 N 7.599730 5.296344 5.338199 4.397070 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339811 9 N 9.345940 12.621068 13.042054 8.930293 10.058112 10 C 7.183450 5.820907 5.936132 3.981183 2.079912 11 C 6.562107 3.992310 5.022231 3.733590 1.345459 12 C 4.052540 3.007925 5.791910 2.422979 1.441441 13 C 4.016768 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744942 3.805657 5.650529 2.942638 5.023461 16 C 1.736255 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296617 9.523714 4.946851 5.864762 18 C 2.542175 6.307132 8.760774 4.033854 5.280177 19 C 8.185552 11.506149 12.151093 7.896970 9.060635 20 C 3.980607 7.581422 9.433487 4.692539 5.971661 21 C 4.701470 8.664053 10.771559 6.005384 6.943352 22 C 6.076016 9.885466 11.550598 6.884278 7.844921 23 C 6.760733 10.151470 11.126325 6.686706 7.898269 24 C 6.290508 9.250253 9.836067 5.538512 7.058354 25 C 4.973174 7.935825 8.919415 4.408836 6.047586 26 C 5.252985 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845136 3.620721 2.354894 4.943828 5.055465 30 C 6.921916 2.347262 3.613300 4.794861 4.640922 31 C 5.589406 1.356428 4.072390 3.682822 3.634045 32 H 7.972930 6.895241 6.558672 4.701454 3.121802 33 H 6.741822 3.376794 4.812243 4.220639 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208239 10.603323 6.008392 6.783323 37 H 4.427792 8.671812 11.301141 6.508300 7.186948 38 H 6.778388 10.746550 12.590858 7.903413 8.684994 39 H 7.116043 9.694836 9.675291 5.733466 7.398458 40 H 4.910523 7.321648 7.927344 3.573624 5.574273 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597789 5.988425 6.018299 43 H 7.362236 2.559426 4.513481 5.764925 5.379233 44 H 4.116303 2.312027 6.117383 3.363946 2.073313 45 H 3.467068 3.840517 6.736787 2.723478 2.044203 46 H 4.223225 4.648316 5.540777 2.597673 5.136546 47 H 3.519779 4.382472 6.628247 3.930017 5.937655 48 H 4.645527 3.479584 4.927675 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369984 0.000000 9 N 9.054761 11.118568 7.617961 0.000000 10 C 1.321463 1.358149 5.684374 9.804869 0.000000 11 C 2.203912 1.321067 5.609524 11.213224 2.085665 12 C 2.427736 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701332 6.828671 3.158161 10.330168 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970727 7.986584 2.304866 7.760597 7.291208 18 C 5.179650 7.298708 1.376074 6.856901 6.481159 19 C 8.123485 10.249048 6.472283 1.163106 8.961496 20 C 5.543226 7.773823 2.454793 5.390106 6.759354 21 C 6.428057 8.687622 3.724290 4.831489 7.607571 22 C 7.140859 9.393429 4.867671 3.508739 8.206843 23 C 7.074982 9.270467 5.075589 2.592414 8.036614 24 C 6.278045 8.416174 4.238680 3.510314 7.233284 25 C 5.461789 7.628867 2.857958 4.833288 6.554307 26 C 3.973129 4.237703 4.397291 11.261239 4.555883 27 C 4.306035 4.256419 5.162084 11.415146 4.607970 28 C 5.374682 4.788536 6.517169 12.725480 5.426398 29 C 6.075616 5.274473 7.189313 13.820899 6.123910 30 C 5.844869 5.255022 6.664907 13.702744 6.084070 31 C 4.863507 4.757732 5.332415 12.488346 5.351306 32 H 2.100195 2.150191 6.305845 9.492904 1.081520 33 H 3.231397 2.149503 6.096885 12.160633 3.145877 34 H 3.215204 4.952778 1.886205 8.089024 4.320761 35 H 5.083466 6.093352 3.317979 10.926397 6.121088 36 H 6.833192 8.878428 3.348575 7.721189 8.143078 37 H 6.789386 9.014214 4.065529 5.637403 8.000926 38 H 7.960814 10.200369 5.828474 3.488161 8.998055 39 H 6.553237 8.562901 4.881165 3.491555 7.378145 40 H 5.082645 7.124909 2.510170 5.649857 6.142075 41 H 4.087133 4.311840 4.908373 10.601512 4.392294 42 H 7.014010 5.981918 8.265830 14.819541 6.933750 43 H 6.649477 5.951447 7.426412 14.619589 6.870482 44 H 3.259905 3.972064 4.056101 10.893670 4.124779 45 H 2.518597 4.198820 2.740973 9.136070 3.755716 46 H 5.583565 6.837724 2.961514 9.584259 6.563031 47 H 6.612393 7.834054 3.474206 10.542286 7.678917 48 H 6.031914 6.810611 4.159313 11.274614 6.882056 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157784 4.731245 4.782365 3.914766 4.693070 18 C 6.607507 4.329355 4.228262 3.662575 4.347080 19 C 10.255320 8.881936 8.854907 8.891196 9.230876 20 C 7.302619 5.296240 5.227623 4.916970 5.465819 21 C 8.277823 6.320321 6.464067 6.130413 6.765714 22 C 9.145686 7.396446 7.525167 7.324782 7.873888 23 C 9.144781 7.595420 7.558365 7.516200 7.905342 24 C 8.270951 6.769324 6.535594 6.570652 6.833235 25 C 7.307336 5.578841 5.286443 5.210644 5.525607 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689359 28 C 4.178252 4.690029 3.804088 4.784899 4.700318 29 C 4.499373 5.047049 4.346427 5.135892 5.141428 30 C 4.216910 4.365987 3.844300 4.425987 4.669969 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517555 4.804596 5.818219 34 H 4.332332 2.655348 1.921438 2.481888 3.060533 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077276 5.684907 5.841264 4.953399 5.698790 37 H 8.520531 6.465037 6.754742 6.299442 7.054211 38 H 9.978358 8.251579 8.485380 8.259170 8.860076 39 H 8.524638 7.238975 6.883345 7.046529 7.167092 40 H 6.771502 5.112172 4.579708 4.582262 4.737727 41 H 3.838562 3.799115 2.721611 3.875423 3.839128 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887071 5.048849 4.694347 5.099590 5.383617 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975599 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234173 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410611 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717800 10.209229 6.708568 27 C 4.869854 7.216867 6.520711 10.430584 7.315171 28 C 6.130310 8.517753 7.879993 11.763738 8.699986 29 C 6.577020 8.976495 8.526251 12.819070 9.499195 30 C 5.863994 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827466 6.574174 11.411026 7.713876 32 H 6.739375 7.894318 6.994674 8.745330 7.059649 33 H 5.679147 7.568723 7.151870 11.172784 7.997380 34 H 2.424750 4.144304 3.120730 7.025998 3.715785 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078819 4.648896 2.671866 3.409190 39 H 6.174699 5.882290 4.631281 2.673336 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890857 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834813 10.572077 43 H 6.508522 8.761326 8.637669 13.546559 9.826084 44 H 3.365431 5.085537 4.956773 9.801680 6.065379 45 H 2.553875 3.867080 3.481359 8.045467 4.411942 46 H 2.756372 4.800557 4.171949 8.521965 5.053762 47 H 2.703924 4.534182 4.422465 9.434050 5.598215 48 H 3.435145 5.727661 5.398547 10.192761 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003477 8.954987 7.855394 6.654574 27 C 8.633076 9.528068 9.278426 8.067602 6.997936 28 C 10.019397 10.912668 10.638101 9.406797 8.363910 29 C 10.783249 11.777619 11.630055 10.452825 9.326669 30 C 10.267822 11.365259 11.381504 10.296970 9.078105 31 C 8.911577 10.035406 10.113939 9.080399 7.826859 32 H 7.815054 8.242717 7.965913 7.218375 6.735203 33 H 9.003856 9.957551 10.011641 9.117067 8.071517 34 H 5.037926 5.927039 5.773606 4.665935 3.477654 35 H 6.797533 8.063917 8.384377 7.524867 6.151452 36 H 2.939953 4.261261 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182396 8.961109 8.579664 7.317738 6.351699 42 H 11.861984 12.843994 12.667139 11.470230 10.367491 43 H 11.001620 12.151917 12.251219 11.211999 9.959645 44 H 7.011081 8.165903 8.486417 7.727011 6.498540 45 H 5.331039 6.429766 6.739302 6.040864 4.858965 46 H 6.418155 7.396989 7.259363 6.092522 4.865240 47 H 6.812543 7.961427 8.093353 7.110581 5.799038 48 H 7.820031 8.912546 8.891834 7.767244 6.490870 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434320 6.219963 7.009760 7.080838 33 H 3.016661 3.475628 3.844170 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271956 8.292412 9.588925 10.018012 9.196488 37 H 8.273457 9.077556 10.450609 11.100101 10.459774 38 H 9.979035 10.546951 11.932396 12.768471 12.311805 39 H 8.082386 8.108488 9.392270 10.531062 10.517865 40 H 5.845010 6.075985 7.420121 8.429789 8.270153 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686628 4.788999 5.494757 5.261222 47 H 4.010463 4.750094 5.682119 6.005818 5.437564 48 H 2.665609 3.207448 3.968766 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948034 4.905843 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826261 8.696704 8.495389 5.183621 5.218129 37 H 9.080048 8.276706 9.182694 5.566880 6.814257 38 H 10.967375 8.990360 10.795889 6.949324 8.936982 39 H 9.379700 7.271981 9.393598 4.964562 8.061606 40 H 7.076881 6.391828 7.492037 2.708569 5.603825 41 H 3.371056 5.069988 4.050939 3.173843 4.530286 42 H 3.392062 7.770687 4.605266 6.933631 6.069755 43 H 2.137511 7.887335 3.957582 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549037 3.051990 46 H 4.262053 7.297024 6.143952 2.625833 3.063587 47 H 4.436293 8.521725 6.748871 3.875792 2.519325 48 H 3.083324 7.767558 5.618451 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325199 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738295 10.001012 7.256679 5.387771 42 H 11.086181 12.184646 13.839246 11.506444 9.451095 43 H 9.709750 11.110127 13.067604 11.484888 9.192060 44 H 5.972030 7.013530 8.967416 8.253057 6.073536 45 H 4.766386 5.423597 7.242307 6.626321 4.570927 46 H 5.816778 6.864185 8.428455 6.312137 3.970644 47 H 5.434117 7.013602 8.902062 7.516050 5.117415 48 H 6.732825 8.113099 9.909843 8.021486 5.636996 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524720 6.459276 6.096525 4.759946 4.396382 47 H 4.917930 6.929746 6.018899 4.919119 4.841877 48 H 3.562172 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753776444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209892771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000144 -0.000003316 -0.000002163 2 9 -0.000000404 -0.000001557 -0.000000905 3 9 0.000002371 0.000003135 0.000001484 4 8 0.000000707 0.000000826 0.000000348 5 7 -0.000002199 0.000000732 0.000000870 6 7 -0.000002325 0.000001505 0.000001681 7 7 -0.000002965 0.000002304 0.000002350 8 7 0.000000467 -0.000000982 -0.000000743 9 7 -0.000000064 0.000001705 0.000001126 10 6 -0.000002849 0.000002478 0.000002259 11 6 -0.000002357 0.000001442 0.000001643 12 6 -0.000001612 -0.000000556 0.000000086 13 6 0.000000280 -0.000000027 -0.000000138 14 6 0.000000782 -0.000001409 -0.000001015 15 6 0.000002550 -0.000001027 -0.000001280 16 6 0.000000276 -0.000001650 -0.000001410 17 6 -0.000000505 -0.000002830 -0.000001810 18 6 -0.000000064 -0.000001675 -0.000000961 19 6 0.000000038 0.000001041 0.000000846 20 6 -0.000000035 -0.000000955 -0.000000487 21 6 -0.000000878 -0.000001361 -0.000000855 22 6 -0.000000848 -0.000000740 -0.000000288 23 6 -0.000000178 0.000000504 0.000000288 24 6 0.000000751 0.000000933 0.000000354 25 6 0.000000677 0.000000252 0.000000045 26 6 0.000000570 0.000000375 0.000000116 27 6 0.000001416 0.000001568 0.000000614 28 6 0.000001668 0.000001929 0.000001005 29 6 0.000001367 0.000001249 0.000000455 30 6 0.000000636 0.000000053 -0.000000189 31 6 0.000000138 -0.000000358 -0.000000171 32 1 -0.000003237 0.000003201 0.000002898 33 1 -0.000002377 0.000000876 0.000001183 34 1 0.000000587 0.000000469 0.000000286 35 1 0.000000393 -0.000002000 -0.000001459 36 1 -0.000000771 -0.000003572 -0.000002181 37 1 -0.000001501 -0.000002287 -0.000001169 38 1 -0.000001477 -0.000001118 -0.000000366 39 1 0.000001368 0.000001823 0.000000909 40 1 0.000001352 0.000000641 0.000000059 41 1 0.000001607 0.000002155 0.000001010 42 1 0.000001601 0.000001602 0.000000672 43 1 0.000000284 -0.000000559 -0.000000461 44 1 -0.000001951 -0.000000999 -0.000000299 45 1 -0.000001837 -0.000000714 0.000000032 46 1 0.000002907 -0.000000344 -0.000000967 47 1 0.000002937 -0.000001942 -0.000002030 48 1 0.000002847 -0.000000821 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001480 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 0.000000048 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -9.55D-12 DEPred=-1.57D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.70396424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 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0.00000 0.00000 3.14158 D85 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13020 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.701916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793235 2.825096 3 9 0 2.451670 9.492858 0.044065 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862108 5.947819 7 7 0 2.723927 12.460364 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675312 5.531694 11 6 0 1.478423 12.094216 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387628 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201398 7.295546 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088970 6.423706 10.051640 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254652 5.360320 8.967732 25 6 0 1.298015 5.921777 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340235 9.811710 0.731406 29 6 0 0.380229 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904334 10.449554 2.143190 32 1 0 4.018656 11.706867 6.015550 33 1 0 0.832306 12.479281 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102436 8.975451 37 1 0 -0.985510 6.858428 10.482488 38 1 0 0.698650 5.841861 11.965734 39 1 0 3.168194 4.945526 8.554072 40 1 0 1.458385 5.944535 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527759 10.969066 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058745 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267369 6.486082 3.597057 48 1 0 -1.343686 7.408176 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409644 3.872006 5.494761 2.820820 0.000000 6 N 5.900387 5.172101 6.070825 3.049360 1.349025 7 N 7.599718 5.296342 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042052 8.930290 10.058115 10 C 7.183440 5.820905 5.936117 3.981187 2.079912 11 C 6.562093 3.992310 5.022232 3.733602 1.345459 12 C 4.052528 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971657 21 C 4.701471 8.664034 10.771541 6.005365 6.943314 22 C 6.076017 9.885450 11.550582 6.884260 7.844889 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250264 9.836083 5.538527 7.058389 25 C 4.973171 7.935836 8.919432 4.408854 6.047624 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845135 3.620721 2.354894 4.943828 5.055458 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972922 6.895239 6.558652 4.701456 3.121802 33 H 6.741806 3.376793 4.812254 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603324 6.008387 6.783308 37 H 4.427794 8.671778 11.301111 6.508268 7.186880 38 H 6.778390 10.746525 12.590832 7.903388 8.684943 39 H 7.116039 9.694858 9.675322 5.733494 7.398520 40 H 4.910517 7.321673 7.927380 3.573666 5.574346 41 H 6.562864 4.515395 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597788 5.988426 6.018291 43 H 7.362232 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117377 3.363946 2.073312 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223230 4.648317 5.540792 2.597673 5.136548 47 H 3.519792 4.382469 6.628256 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369989 0.000000 9 N 9.054766 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464169 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970717 7.986572 2.304866 7.760595 7.291198 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249057 6.472282 1.163106 8.961505 20 C 5.543224 7.773824 2.454793 5.390105 6.759354 21 C 6.428017 8.687580 3.724285 4.831489 7.607529 22 C 7.140824 9.393394 4.867667 3.508739 8.206807 23 C 7.074985 9.270474 5.075588 2.592414 8.036620 24 C 6.278088 8.416224 4.238682 3.510313 7.233335 25 C 5.461835 7.628916 2.857961 4.833288 6.554359 26 C 3.973122 4.237705 4.397290 11.261237 4.555879 27 C 4.306023 4.256419 5.162085 11.415143 4.607962 28 C 5.374668 4.788532 6.517170 12.725477 5.426385 29 C 6.075604 5.274466 7.189313 13.820896 6.123898 30 C 5.844860 5.255017 6.664906 13.702741 6.084062 31 C 4.863502 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215204 4.952788 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833180 8.878413 3.348575 7.721185 8.143065 37 H 6.789314 9.014138 4.065520 5.637404 8.000850 38 H 7.960758 10.200309 5.828468 3.488161 8.997995 39 H 6.553310 8.562986 4.881170 3.491554 7.378232 40 H 5.082730 7.124999 2.510178 5.649857 6.142168 41 H 4.087120 4.311842 4.908375 10.601510 4.392285 42 H 7.013998 5.981910 8.265830 14.819538 6.933737 43 H 6.649470 5.951441 7.426411 14.619587 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136072 3.755719 46 H 5.583563 6.837733 2.961509 9.584250 6.563034 47 H 6.612393 7.834059 3.474206 10.542283 7.678919 48 H 6.031909 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227620 4.916969 5.465818 21 C 8.277784 6.320289 6.464048 6.130406 6.765717 22 C 9.145653 7.396420 7.525150 7.324776 7.873890 23 C 9.144785 7.595418 7.558362 7.516198 7.905337 24 C 8.270991 6.769347 6.535607 6.570654 6.833224 25 C 7.307378 5.578867 5.286459 5.210647 5.525596 26 C 3.187489 2.502482 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141435 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804601 5.818228 34 H 4.332342 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520460 6.464982 6.754709 6.299430 7.054218 38 H 9.978304 8.251539 8.485355 8.259162 8.860081 39 H 8.524709 7.239017 6.883371 7.046535 7.167078 40 H 6.771581 5.112225 4.579743 4.582269 4.737708 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739376 7.894309 6.994672 8.745341 7.059651 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065375 45 H 2.553873 3.867066 3.481352 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521957 5.053758 47 H 2.703927 4.534194 4.422470 9.434048 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855407 6.654589 27 C 8.633058 9.528052 9.278424 8.067617 6.997953 28 C 10.019379 10.912651 10.638099 9.406811 8.363926 29 C 10.783231 11.777602 11.630052 10.452839 9.326685 30 C 10.267803 11.365242 11.381502 10.296982 9.078119 31 C 8.911557 10.035389 10.113936 9.080412 7.826873 32 H 7.815012 8.242681 7.965922 7.218432 6.735259 33 H 9.003818 9.957520 10.011644 9.117104 8.071555 34 H 5.037908 5.927023 5.773602 4.665948 3.477671 35 H 6.797527 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579663 7.317754 6.351717 42 H 11.861966 12.843976 12.667137 11.470245 10.367506 43 H 11.001600 12.151900 12.251216 11.212011 9.959658 44 H 7.011051 8.165879 8.486416 7.727034 6.498565 45 H 5.331005 6.429739 6.739301 6.040889 4.858995 46 H 6.418157 7.396988 7.259355 6.092507 4.865225 47 H 6.812558 7.961439 8.093352 7.110567 5.799023 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009745 7.080827 33 H 3.016672 3.475641 3.844180 3.842944 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273424 9.077524 10.450577 11.100068 10.459740 38 H 9.979010 10.546926 11.932370 12.768444 12.311778 39 H 8.082412 8.108517 9.392299 10.531089 10.517890 40 H 5.845043 6.076021 7.420155 8.429821 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684614 6.107063 5.411055 46 H 3.330422 3.686639 4.789012 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905854 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826256 8.696692 8.495370 5.183617 5.218130 37 H 9.080015 8.276628 9.182626 5.566850 6.814245 38 H 10.967350 8.990296 10.795837 6.949301 8.936974 39 H 9.379724 7.272078 9.393663 4.964586 8.061613 40 H 7.076910 6.391926 7.492108 2.708612 5.603833 41 H 3.371056 5.069976 4.050952 3.173845 4.530288 42 H 3.392062 7.770670 4.605271 6.933632 6.069756 43 H 2.137511 7.887325 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143966 2.625831 3.063587 47 H 4.436293 8.521726 6.748877 3.875793 2.519324 48 H 3.083327 7.767553 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738264 10.000987 7.256709 5.387811 42 H 11.086179 12.184613 13.839219 11.506472 9.451126 43 H 9.709745 11.110094 13.067578 11.484912 9.192087 44 H 5.972017 7.013477 8.967378 8.253096 6.073583 45 H 4.766371 5.423537 7.242266 6.626365 4.570983 46 H 5.816782 6.864191 8.428458 6.312117 3.970619 47 H 5.434131 7.013627 8.902081 7.516026 5.117384 48 H 6.732832 8.113101 9.909844 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192650 4.591947 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756557867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212674039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000030 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2439 2187. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000305 -0.000003264 -0.000002054 2 9 -0.000000547 -0.000001504 -0.000000897 3 9 0.000002376 0.000003116 0.000001508 4 8 0.000000696 0.000000890 0.000000438 5 7 -0.000002194 0.000000745 0.000001191 6 7 -0.000002407 0.000001411 0.000001565 7 7 -0.000002976 0.000002348 0.000002382 8 7 0.000000482 -0.000001030 -0.000000881 9 7 -0.000000058 0.000001670 0.000001141 10 6 -0.000002893 0.000002496 0.000002302 11 6 -0.000002463 0.000001272 0.000001309 12 6 -0.000001413 -0.000000199 0.000000178 13 6 0.000000082 -0.000000198 -0.000000064 14 6 0.000000911 -0.000001207 -0.000001142 15 6 0.000002442 -0.000001132 -0.000001406 16 6 0.000000421 -0.000001799 -0.000001164 17 6 -0.000000476 -0.000002882 -0.000001797 18 6 -0.000000093 -0.000001565 -0.000001088 19 6 -0.000000150 0.000001205 0.000000685 20 6 -0.000000070 -0.000000894 -0.000000667 21 6 -0.000000870 -0.000001456 -0.000000591 22 6 -0.000000890 -0.000000754 -0.000000281 23 6 0.000000059 0.000000364 0.000000326 24 6 0.000000754 0.000000937 0.000000547 25 6 0.000000799 0.000000281 -0.000000068 26 6 0.000000643 0.000000338 0.000000070 27 6 0.000001285 0.000001527 0.000000756 28 6 0.000001693 0.000002015 0.000000768 29 6 0.000001291 0.000001222 0.000000552 30 6 0.000000584 0.000000037 -0.000000068 31 6 0.000000386 -0.000000372 -0.000000484 32 1 -0.000003199 0.000003171 0.000002955 33 1 -0.000002358 0.000000914 0.000001184 34 1 0.000000570 0.000000536 0.000000104 35 1 0.000000447 -0.000002042 -0.000001446 36 1 -0.000000873 -0.000003539 -0.000002172 37 1 -0.000001521 -0.000002337 -0.000001168 38 1 -0.000001502 -0.000001137 -0.000000397 39 1 0.000001355 0.000001877 0.000000890 40 1 0.000001364 0.000000654 0.000000113 41 1 0.000001640 0.000002126 0.000001047 42 1 0.000001622 0.000001595 0.000000666 43 1 0.000000308 -0.000000571 -0.000000437 44 1 -0.000001909 -0.000001071 -0.000000144 45 1 -0.000001816 -0.000000723 -0.000000055 46 1 0.000002955 -0.000000334 -0.000000941 47 1 0.000002973 -0.000001907 -0.000002012 48 1 0.000002845 -0.000000824 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000038 Search for a local minimum. Step number 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= -5.91D-12 DEPred=-1.70D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.33906424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14285 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00000 -0.00000 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000019 0.000004 NO Predicted change in Energy=-7.641539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025396 10.793242 2.825096 3 9 0 2.451662 9.492844 0.044059 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086028 11.149277 5.102094 6 7 0 2.097043 10.862109 5.947820 7 7 0 2.723939 12.460354 4.473064 8 7 0 -0.528070 7.361689 6.474258 9 7 0 3.815127 4.275761 11.919165 10 6 0 3.051931 11.675307 5.531691 11 6 0 1.478434 12.094209 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372946 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201400 7.295544 8.057924 18 6 0 -0.887283 7.037198 7.762377 19 6 0 3.017751 4.747226 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088986 6.423674 10.051639 22 6 0 0.858279 5.861452 10.892576 23 6 0 2.036642 5.325518 10.352126 24 6 0 2.254668 5.360354 8.967737 25 6 0 1.298031 5.921810 8.135593 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331174 2.025184 28 6 0 1.340229 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018663 11.706861 6.015549 33 1 0 0.832320 12.479272 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950302 4.120633 36 1 0 -2.739354 7.102432 8.975451 37 1 0 -0.985540 6.858370 10.482486 38 1 0 0.698622 5.841805 11.965730 39 1 0 3.168223 4.945586 8.554079 40 1 0 1.458413 5.944590 7.063057 41 1 0 1.968570 8.716725 2.471409 42 1 0 0.527754 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058752 4.865907 45 1 0 -0.284876 10.075114 6.172403 46 1 0 -0.491644 6.482800 3.646400 47 1 0 -2.267374 6.486089 3.597063 48 1 0 -1.343696 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872007 5.494765 2.820818 0.000000 6 N 5.900392 5.172103 6.070834 3.049361 1.349025 7 N 7.599725 5.296343 5.338196 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733885 4.339812 9 N 9.345939 12.621068 13.042052 8.930292 10.058114 10 C 7.183446 5.820906 5.936125 3.981185 2.079912 11 C 6.562101 3.992310 5.022230 3.733594 1.345459 12 C 4.052535 3.007926 5.791908 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744945 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296615 9.523715 4.946850 5.864757 18 C 2.542175 6.307131 8.760775 4.033853 5.280175 19 C 8.185551 11.506149 12.151091 7.896969 9.060637 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664048 10.771552 6.005378 6.943340 22 C 6.076017 9.885462 11.550592 6.884272 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898270 24 C 6.290507 9.250257 9.836071 5.538517 7.058367 25 C 4.973173 7.935829 8.919420 4.408843 6.047600 26 C 5.252984 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943828 5.055462 30 C 6.921915 2.347262 3.613300 4.794861 4.640920 31 C 5.589405 1.356428 4.072390 3.682822 3.634044 32 H 7.972927 6.895241 6.558663 4.701455 3.121802 33 H 6.741815 3.376793 4.812246 4.220643 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783317 37 H 4.427793 8.671801 11.301131 6.508289 7.186925 38 H 6.778389 10.746543 12.590848 7.903405 8.684978 39 H 7.116042 9.694844 9.675301 5.733475 7.398480 40 H 4.910521 7.321656 7.927355 3.573638 5.574299 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379231 44 H 4.116297 2.312028 6.117382 3.363946 2.073313 45 H 3.467062 3.840518 6.736785 2.723479 2.044203 46 H 4.223228 4.648317 5.540783 2.597672 5.136546 47 H 3.519785 4.382471 6.628251 3.930017 5.937655 48 H 4.645530 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406960 6.369986 0.000000 9 N 9.054765 11.118573 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804875 0.000000 11 C 2.203912 1.321067 5.609526 11.213228 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330165 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952211 17 C 5.970724 7.986580 2.304866 7.760597 7.291205 18 C 5.179649 7.298707 1.376074 6.856901 6.481159 19 C 8.123489 10.249053 6.472283 1.163106 8.961502 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428045 8.687609 3.724288 4.831489 7.607558 22 C 7.140848 9.393419 4.867670 3.508739 8.206832 23 C 7.074985 9.270471 5.075589 2.592414 8.036618 24 C 6.278062 8.416193 4.238681 3.510313 7.233303 25 C 5.461806 7.628885 2.857959 4.833288 6.554327 26 C 3.973126 4.237703 4.397291 11.261238 4.555881 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274469 7.189313 13.820898 6.123904 30 C 5.844865 5.255019 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488345 5.351304 32 H 2.100195 2.150191 6.305848 9.492911 1.081520 33 H 3.231397 2.149503 6.096886 12.160636 3.145877 34 H 3.215205 4.952782 1.886205 8.089023 4.320764 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833188 8.878423 3.348575 7.721188 8.143074 37 H 6.789363 9.014190 4.065526 5.637403 8.000902 38 H 7.960796 10.200350 5.828472 3.488161 8.998037 39 H 6.553263 8.562932 4.881167 3.491555 7.378177 40 H 5.082676 7.124941 2.510173 5.649857 6.142108 41 H 4.087127 4.311840 4.908374 10.601511 4.392289 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619588 6.870479 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837727 2.961512 9.584255 6.563032 47 H 6.612393 7.834056 3.474205 10.542284 7.678918 48 H 6.031913 6.810612 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157779 4.731240 4.782363 3.914766 4.693073 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255324 8.881936 8.854907 8.891195 9.230873 20 C 7.302619 5.296238 5.227623 4.916970 5.465818 21 C 8.277811 6.320311 6.464061 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324780 7.873888 23 C 9.144784 7.595420 7.558364 7.516199 7.905340 24 C 8.270966 6.769332 6.535598 6.570653 6.833230 25 C 7.307351 5.578850 5.286449 5.210644 5.525602 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499372 5.047047 4.346427 5.135893 5.141431 30 C 4.216909 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332336 2.655349 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077269 5.684902 5.841262 4.953399 5.698793 37 H 8.520508 6.465019 6.754731 6.299438 7.054214 38 H 9.978341 8.251566 8.485372 8.259168 8.860078 39 H 8.524663 7.238990 6.883354 7.046531 7.167086 40 H 6.771530 5.112190 4.579720 4.582264 4.737719 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323757 6.092046 5.430716 6.189908 6.113287 43 H 4.887069 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526250 12.819068 9.499194 30 C 5.863994 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574173 11.411026 7.713875 32 H 6.739375 7.894315 6.994674 8.745336 7.059651 33 H 5.679147 7.568717 7.151868 11.172787 7.997380 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824652 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365429 5.085531 4.956770 9.801680 6.065378 45 H 2.553874 3.867075 3.481357 8.045467 4.411941 46 H 2.756371 4.800559 4.171949 8.521961 5.053760 47 H 2.703925 4.534187 4.422466 9.434048 5.598216 48 H 3.435145 5.727663 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855398 6.654579 27 C 8.633070 9.528062 9.278425 8.067607 6.997941 28 C 10.019391 10.912662 10.638100 9.406801 8.363915 29 C 10.783243 11.777613 11.630053 10.452830 9.326674 30 C 10.267816 11.365254 11.381504 10.296974 9.078110 31 C 8.911571 10.035401 10.113939 9.080404 7.826864 32 H 7.815041 8.242707 7.965918 7.218397 6.735224 33 H 9.003844 9.957541 10.011643 9.117081 8.071531 34 H 5.037920 5.927033 5.773605 4.665940 3.477660 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182390 8.961103 8.579663 7.317743 6.351704 42 H 11.861978 12.843988 12.667138 11.470235 10.367496 43 H 11.001614 12.151912 12.251218 11.212003 9.959650 44 H 7.011071 8.165895 8.486417 7.727019 6.498549 45 H 5.331028 6.429757 6.739302 6.040873 4.858976 46 H 6.418155 7.396988 7.259359 6.092516 4.865234 47 H 6.812548 7.961431 8.093352 7.110575 5.799032 48 H 7.820031 8.912545 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219956 7.009753 7.080833 33 H 3.016664 3.475632 3.844172 3.842939 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273446 9.077545 10.450599 11.100090 10.459763 38 H 9.979027 10.546942 11.932387 12.768462 12.311796 39 H 8.082395 8.108497 9.392279 10.531071 10.517873 40 H 5.845021 6.075997 7.420132 8.429799 8.270162 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948036 4.905847 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826259 8.696700 8.495381 5.183619 5.218129 37 H 9.080038 8.276681 9.182672 5.566870 6.814254 38 H 10.967367 8.990340 10.795873 6.949316 8.936979 39 H 9.379708 7.272017 9.393622 4.964570 8.061608 40 H 7.076891 6.391863 7.492062 2.708583 5.603827 41 H 3.371056 5.069983 4.050943 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638413 2.573029 45 H 4.093715 4.605177 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143956 2.625832 3.063587 47 H 4.436293 8.521725 6.748872 3.875792 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738284 10.001003 7.256688 5.387784 42 H 11.086180 12.184635 13.839237 11.506453 9.451105 43 H 9.709748 11.110117 13.067596 11.484896 9.192069 44 H 5.972024 7.013513 8.967403 8.253071 6.073552 45 H 4.766380 5.423577 7.242293 6.626336 4.570946 46 H 5.816780 6.864187 8.428456 6.312129 3.970634 47 H 5.434123 7.013611 8.902068 7.516040 5.117403 48 H 6.732828 8.113100 9.909843 8.021480 5.636990 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754629296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210745552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000021 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000184 -0.000003293 -0.000002161 2 9 -0.000000418 -0.000001553 -0.000000898 3 9 0.000002382 0.000003128 0.000001485 4 8 0.000000710 0.000000836 0.000000393 5 7 -0.000002180 0.000000766 0.000000919 6 7 -0.000002367 0.000001503 0.000001660 7 7 -0.000002970 0.000002338 0.000002332 8 7 0.000000463 -0.000000977 -0.000000770 9 7 -0.000000008 0.000001665 0.000001178 10 6 -0.000002844 0.000002448 0.000002284 11 6 -0.000002421 0.000001379 0.000001582 12 6 -0.000001559 -0.000000469 0.000000090 13 6 0.000000211 -0.000000064 -0.000000140 14 6 0.000000813 -0.000001351 -0.000001040 15 6 0.000002523 -0.000001057 -0.000001311 16 6 0.000000288 -0.000001694 -0.000001347 17 6 -0.000000461 -0.000002835 -0.000001832 18 6 -0.000000061 -0.000001677 -0.000000964 19 6 -0.000000226 0.000001207 0.000000617 20 6 -0.000000041 -0.000000933 -0.000000557 21 6 -0.000000862 -0.000001388 -0.000000760 22 6 -0.000000731 -0.000000791 -0.000000327 23 6 -0.000000050 0.000000429 0.000000359 24 6 0.000000723 0.000000923 0.000000529 25 6 0.000000739 0.000000236 0.000000028 26 6 0.000000583 0.000000362 0.000000092 27 6 0.000001377 0.000001561 0.000000656 28 6 0.000001670 0.000001945 0.000000969 29 6 0.000001362 0.000001242 0.000000465 30 6 0.000000612 0.000000054 -0.000000155 31 6 0.000000189 -0.000000374 -0.000000217 32 1 -0.000003210 0.000003196 0.000002918 33 1 -0.000002359 0.000000886 0.000001203 34 1 0.000000597 0.000000474 0.000000243 35 1 0.000000407 -0.000002009 -0.000001458 36 1 -0.000000799 -0.000003564 -0.000002164 37 1 -0.000001515 -0.000002285 -0.000001173 38 1 -0.000001495 -0.000001104 -0.000000401 39 1 0.000001331 0.000001843 0.000000892 40 1 0.000001343 0.000000638 0.000000072 41 1 0.000001609 0.000002154 0.000001012 42 1 0.000001606 0.000001603 0.000000666 43 1 0.000000286 -0.000000559 -0.000000457 44 1 -0.000001943 -0.000001021 -0.000000260 45 1 -0.000001829 -0.000000720 -0.000000001 46 1 0.000002915 -0.000000342 -0.000000963 47 1 0.000002948 -0.000001933 -0.000002027 48 1 0.000002847 -0.000000822 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001479 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 0.000000043 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= -2.14D-11 DEPred=-7.64D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.01793387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.445910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979337 6.700012 2 9 0 -2.025400 10.793231 2.825094 3 9 0 2.451676 9.492865 0.044069 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086019 11.149277 5.102097 6 7 0 2.097036 10.862109 5.947819 7 7 0 2.723921 12.460369 4.473075 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815124 4.275754 11.919161 10 6 0 3.051919 11.675316 5.531695 11 6 0 1.478417 12.094219 4.228388 12 6 0 -0.145751 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372937 7.095174 3.442896 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201396 7.295550 8.057925 18 6 0 -0.887281 7.037198 7.762374 19 6 0 3.017749 4.747220 11.215792 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088963 6.423718 10.051641 22 6 0 0.858302 5.861495 10.892577 23 6 0 2.036640 5.325513 10.352123 24 6 0 2.254645 5.360304 8.967729 25 6 0 1.298009 5.921763 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025188 28 6 0 1.340239 9.811713 0.731408 29 6 0 0.380232 10.610026 0.125279 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018652 11.706872 6.015551 33 1 0 0.832300 12.479284 3.452400 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950290 4.120626 36 1 0 -2.739347 7.102442 8.975453 37 1 0 -0.985497 6.858452 10.482489 38 1 0 0.698662 5.841883 11.965735 39 1 0 3.168181 4.945500 8.554068 40 1 0 1.458373 5.944511 7.063045 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527763 10.969070 -0.887534 43 1 0 -1.546208 11.552200 0.428220 44 1 0 -0.971806 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491636 6.482792 3.646400 47 1 0 -2.267365 6.486079 3.597055 48 1 0 -1.343682 7.408173 2.395961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409638 3.872007 5.494758 2.820821 0.000000 6 N 5.900382 5.172101 6.070821 3.049360 1.349025 7 N 7.599713 5.296342 5.338192 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339813 9 N 9.345938 12.621065 13.042049 8.930289 10.058116 10 C 7.183435 5.820905 5.936112 3.981188 2.079912 11 C 6.562088 3.992310 5.022231 3.733604 1.345459 12 C 4.052523 3.007925 5.791904 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744952 3.805655 5.650541 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506147 12.151089 7.896966 9.060639 20 C 3.980606 7.581417 9.433486 4.692535 5.971657 21 C 4.701472 8.664029 10.771536 6.005359 6.943304 22 C 6.076017 9.885446 11.550577 6.884256 7.844881 23 C 6.760731 10.151466 11.126322 6.686702 7.898271 24 C 6.290504 9.250267 9.836086 5.538531 7.058400 25 C 4.973170 7.935840 8.919436 4.408859 6.047635 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601594 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055456 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972918 6.895239 6.558647 4.701456 3.121802 33 H 6.741801 3.376793 4.812255 4.220655 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242251 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783302 37 H 4.427795 8.671770 11.301102 6.508259 7.186862 38 H 6.778391 10.746519 12.590824 7.903381 8.684930 39 H 7.116038 9.694864 9.675329 5.733501 7.398537 40 H 4.910515 7.321680 7.927389 3.573678 5.574366 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884020 4.509231 2.597788 5.988426 6.018289 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116283 2.312026 6.117376 3.363946 2.073312 45 H 3.467048 3.840517 6.736783 2.723480 2.044203 46 H 4.223233 4.648317 5.540795 2.597672 5.136548 47 H 3.519797 4.382468 6.628259 3.930017 5.937656 48 H 4.645537 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369991 0.000000 9 N 9.054769 11.118582 7.617959 0.000000 10 C 1.321463 1.358149 5.684380 9.804883 0.000000 11 C 2.203912 1.321067 5.609529 11.213233 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464170 13 C 3.271241 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701329 6.828678 3.158157 10.330159 6.702249 16 C 4.694708 6.388078 1.303779 8.880655 5.952211 17 C 5.970713 7.986567 2.304866 7.760595 7.291193 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123492 10.249060 6.472281 1.163106 8.961508 20 C 5.543224 7.773824 2.454793 5.390104 6.759354 21 C 6.428006 8.687570 3.724284 4.831489 7.607518 22 C 7.140815 9.393385 4.867666 3.508739 8.206798 23 C 7.074987 9.270476 5.075587 2.592414 8.036623 24 C 6.278101 8.416238 4.238683 3.510313 7.233349 25 C 5.461848 7.628930 2.857962 4.833287 6.554373 26 C 3.973121 4.237705 4.397290 11.261236 4.555877 27 C 4.306020 4.256419 5.162085 11.415142 4.607959 28 C 5.374664 4.788530 6.517170 12.725475 5.426382 29 C 6.075601 5.274464 7.189313 13.820895 6.123895 30 C 5.844858 5.255015 6.664906 13.702740 6.084060 31 C 4.863500 4.757730 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305852 9.492921 1.081520 33 H 3.231397 2.149503 6.096889 12.160641 3.145877 34 H 3.215205 4.952791 1.886204 8.089019 4.320768 35 H 5.083466 6.093353 3.317979 10.926395 6.121089 36 H 6.833175 8.878406 3.348575 7.721184 8.143059 37 H 6.789295 9.014118 4.065518 5.637404 8.000829 38 H 7.960743 10.200293 5.828467 3.488161 8.997979 39 H 6.553331 8.563009 4.881171 3.491554 7.378257 40 H 5.082755 7.125024 2.510180 5.649857 6.142194 41 H 4.087116 4.311842 4.908375 10.601508 4.392282 42 H 7.013994 5.981907 8.265831 14.819537 6.933733 43 H 6.649468 5.951439 7.426411 14.619586 6.870472 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518601 4.198820 2.740975 9.136072 3.755719 46 H 5.583562 6.837735 2.961507 9.584246 6.563034 47 H 6.612392 7.834060 3.474205 10.542280 7.678919 48 H 6.031908 6.810616 4.159309 11.274603 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481235 17 C 7.157765 4.731228 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255328 8.881935 8.854904 8.891193 9.230867 20 C 7.302617 5.296234 5.227620 4.916969 5.465817 21 C 8.277774 6.320281 6.464042 6.130405 6.765718 22 C 9.145645 7.396414 7.525146 7.324774 7.873890 23 C 9.144787 7.595418 7.558362 7.516197 7.905335 24 C 8.271003 6.769354 6.535611 6.570655 6.833221 25 C 7.307390 5.578875 5.286464 5.210648 5.525593 26 C 3.187490 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178252 4.690024 3.804088 4.784903 4.700328 29 C 4.499371 5.047044 4.346427 5.135895 5.141437 30 C 4.216908 4.365984 3.844299 4.425989 4.669975 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850100 3.517565 4.804601 5.818230 34 H 4.332344 2.655350 1.921439 2.481889 3.060530 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077253 5.684889 5.841257 4.953400 5.698799 37 H 8.520441 6.464967 6.754700 6.299427 7.054220 38 H 9.978290 8.251529 8.485349 8.259160 8.860081 39 H 8.524728 7.239029 6.883378 7.046536 7.167073 40 H 6.771602 5.112240 4.579753 4.582271 4.737702 41 H 3.838569 3.799111 2.721611 3.875427 3.839137 42 H 5.323755 6.092043 5.430716 6.189910 6.113294 43 H 4.887067 5.048847 4.694347 5.099590 5.383622 44 H 2.735366 1.090693 2.193075 2.816791 4.230335 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693799 0.000000 20 C 3.590370 2.535813 1.466908 4.227000 0.000000 21 C 4.717154 3.032716 2.500881 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314824 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708564 27 C 4.869857 7.216865 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411023 7.713872 32 H 6.739376 7.894305 6.994671 8.745345 7.059651 33 H 5.679146 7.568703 7.151862 11.172790 7.997377 34 H 2.424750 4.144300 3.120726 7.025994 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863148 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834809 10.572074 43 H 6.508520 8.761320 8.637665 13.546555 9.826080 44 H 3.365426 5.085520 4.956764 9.801681 6.065375 45 H 2.553872 3.867060 3.481349 8.045468 4.411937 46 H 2.756371 4.800563 4.171948 8.521953 5.053757 47 H 2.703928 4.534198 4.422471 9.434046 5.598218 48 H 3.435145 5.727668 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970774 9.003455 8.954983 7.855411 6.654593 27 C 8.633053 9.528047 9.278423 8.067621 6.997957 28 C 10.019374 10.912646 10.638097 9.406815 8.363930 29 C 10.783226 11.777597 11.630051 10.452843 9.326688 30 C 10.267799 11.365238 11.381501 10.296986 9.078123 31 C 8.911553 10.035385 10.113936 9.080415 7.826876 32 H 7.815000 8.242671 7.965925 7.218448 6.735275 33 H 9.003809 9.957512 10.011645 9.117115 8.071566 34 H 5.037903 5.927018 5.773601 4.665951 3.477675 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961088 8.579661 7.317757 6.351722 42 H 11.861961 12.843972 12.667136 11.470248 10.367510 43 H 11.001596 12.151896 12.251215 11.212015 9.959662 44 H 7.011043 8.165873 8.486417 7.727041 6.498572 45 H 5.330996 6.429733 6.739302 6.040897 4.859003 46 H 6.418157 7.396988 7.259352 6.092502 4.865220 47 H 6.812562 7.961441 8.093350 7.110562 5.799017 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434305 6.219943 7.009741 7.080825 33 H 3.016674 3.475643 3.844181 3.842945 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018009 9.196483 37 H 8.273415 9.077515 10.450569 11.100060 10.459732 38 H 9.979003 10.546918 11.932362 12.768437 12.311772 39 H 8.082419 8.108524 9.392306 10.531096 10.517896 40 H 5.845052 6.076031 7.420165 8.429829 8.270190 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969321 4.898437 4.950037 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789014 5.494771 5.261231 47 H 4.010465 4.750102 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388414 0.000000 33 H 2.974852 4.161635 0.000000 34 H 4.429263 4.948040 4.905856 0.000000 35 H 2.820244 7.100361 4.729304 3.486572 0.000000 36 H 7.826254 8.696686 8.495364 5.183615 5.218130 37 H 9.080006 8.276607 9.182608 5.566842 6.814242 38 H 10.967343 8.990279 10.795824 6.949295 8.936972 39 H 9.379730 7.272105 9.393681 4.964593 8.061615 40 H 7.076918 6.391954 7.492128 2.708623 5.603835 41 H 3.371056 5.069973 4.050955 3.173845 4.530289 42 H 3.392062 7.770666 4.605271 6.933632 6.069757 43 H 2.137511 7.887323 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696428 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143969 2.625830 3.063587 47 H 4.436293 8.521726 6.748878 3.875792 2.519324 48 H 3.083327 7.767553 5.618463 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325227 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738256 10.000980 7.256717 5.387821 42 H 11.086178 12.184604 13.839212 11.506479 9.451135 43 H 9.709744 11.110086 13.067571 11.484919 9.192094 44 H 5.972011 7.013463 8.967368 8.253107 6.073596 45 H 4.766364 5.423521 7.242255 6.626377 4.570999 46 H 5.816784 6.864192 8.428458 6.312110 3.970611 47 H 5.434136 7.013634 8.902085 7.516018 5.117374 48 H 6.732835 8.113102 9.909844 8.021468 5.636976 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501830 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524735 6.459290 6.096532 4.759945 4.396382 47 H 4.917939 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192652 4.591948 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757644843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213760959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000028 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3193 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000339 -0.000003239 -0.000002085 2 9 -0.000000515 -0.000001511 -0.000000914 3 9 0.000002386 0.000003111 0.000001501 4 8 0.000000701 0.000000896 0.000000450 5 7 -0.000002139 0.000000814 0.000001177 6 7 -0.000002429 0.000001419 0.000001541 7 7 -0.000002989 0.000002410 0.000002292 8 7 0.000000420 -0.000001036 -0.000000799 9 7 -0.000000030 0.000001653 0.000001165 10 6 -0.000002901 0.000002420 0.000002395 11 6 -0.000002529 0.000001202 0.000001319 12 6 -0.000001406 -0.000000184 0.000000169 13 6 0.000000067 -0.000000178 -0.000000075 14 6 0.000000905 -0.000001198 -0.000001140 15 6 0.000002439 -0.000001144 -0.000001416 16 6 0.000000442 -0.000001810 -0.000001168 17 6 -0.000000362 -0.000002912 -0.000001796 18 6 -0.000000049 -0.000001583 -0.000001078 19 6 -0.000000063 0.000001153 0.000000763 20 6 -0.000000102 -0.000000874 -0.000000723 21 6 -0.000000859 -0.000001454 -0.000000643 22 6 -0.000000993 -0.000000703 -0.000000242 23 6 0.000000035 0.000000378 0.000000299 24 6 0.000000740 0.000000954 0.000000417 25 6 0.000000749 0.000000301 -0.000000039 26 6 0.000000669 0.000000322 0.000000053 27 6 0.000001274 0.000001525 0.000000768 28 6 0.000001687 0.000002007 0.000000787 29 6 0.000001307 0.000001218 0.000000531 30 6 0.000000566 0.000000046 -0.000000061 31 6 0.000000341 -0.000000368 -0.000000442 32 1 -0.000003178 0.000003180 0.000002955 33 1 -0.000002325 0.000000915 0.000001209 34 1 0.000000572 0.000000530 0.000000096 35 1 0.000000450 -0.000002041 -0.000001448 36 1 -0.000000886 -0.000003537 -0.000002171 37 1 -0.000001521 -0.000002348 -0.000001162 38 1 -0.000001501 -0.000001148 -0.000000384 39 1 0.000001375 0.000001876 0.000000893 40 1 0.000001373 0.000000656 0.000000131 41 1 0.000001636 0.000002130 0.000001041 42 1 0.000001622 0.000001596 0.000000661 43 1 0.000000306 -0.000000568 -0.000000439 44 1 -0.000001905 -0.000001083 -0.000000132 45 1 -0.000001816 -0.000000732 -0.000000060 46 1 0.000002955 -0.000000334 -0.000000941 47 1 0.000002975 -0.000001904 -0.000002010 48 1 0.000002845 -0.000000823 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000041 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= 3.14D-11 DEPred=-1.45D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.43999720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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-0.00000 0.03111 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.249038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979337 6.700014 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097042 10.862111 5.947819 7 7 0 2.723937 12.460356 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051929 11.675310 5.531691 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201399 7.295546 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861455 10.892576 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254666 5.360348 8.967736 25 6 0 1.298029 5.921806 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706865 6.015549 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739353 7.102436 8.975452 37 1 0 -0.985536 6.858376 10.482487 38 1 0 0.698625 5.841810 11.965730 39 1 0 3.168219 4.945577 8.554078 40 1 0 1.458409 5.944583 7.063056 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971799 11.058751 4.865907 45 1 0 -0.284876 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267372 6.486087 3.597063 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409648 3.872007 5.494765 2.820818 0.000000 6 N 5.900390 5.172102 6.070833 3.049362 1.349025 7 N 7.599723 5.296342 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400546 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183444 5.820905 5.936123 3.981185 2.079912 11 C 6.562099 3.992309 5.022229 3.733595 1.345459 12 C 4.052532 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523715 4.946849 5.864755 18 C 2.542175 6.307131 8.760775 4.033853 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005377 6.943339 22 C 6.076017 9.885461 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058372 25 C 4.973173 7.935830 8.919422 4.408844 6.047605 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055461 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972925 6.895240 6.558661 4.701455 3.121802 33 H 6.741812 3.376792 4.812246 4.220644 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008390 6.783315 37 H 4.427793 8.671799 11.301129 6.508287 7.186921 38 H 6.778389 10.746542 12.590846 7.903403 8.684976 39 H 7.116041 9.694846 9.675303 5.733478 7.398487 40 H 4.910520 7.321659 7.927358 3.573642 5.574306 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116293 2.312028 6.117382 3.363946 2.073313 45 H 3.467059 3.840519 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519787 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054768 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330163 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952212 17 C 5.970722 7.986578 2.304866 7.760596 7.291203 18 C 5.179649 7.298707 1.376074 6.856900 6.481159 19 C 8.123492 10.249057 6.472282 1.163106 8.961506 20 C 5.543228 7.773826 2.454793 5.390106 6.759357 21 C 6.428044 8.687608 3.724288 4.831489 7.607557 22 C 7.140848 9.393419 4.867669 3.508739 8.206832 23 C 7.074988 9.270474 5.075589 2.592414 8.036622 24 C 6.278068 8.416199 4.238681 3.510313 7.233310 25 C 5.461812 7.628891 2.857959 4.833288 6.554333 26 C 3.973126 4.237703 4.397291 11.261239 4.555880 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374675 4.788533 6.517169 12.725478 5.426391 29 C 6.075610 5.274468 7.189313 13.820898 6.123903 30 C 5.844865 5.255018 6.664907 13.702743 6.084065 31 C 4.863505 4.757730 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952784 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833186 8.878420 3.348575 7.721188 8.143071 37 H 6.789359 9.014185 4.065526 5.637403 8.000897 38 H 7.960794 10.200348 5.828472 3.488161 8.998035 39 H 6.553272 8.562941 4.881167 3.491555 7.378187 40 H 5.082684 7.124950 2.510173 5.649857 6.142118 41 H 4.087127 4.311840 4.908374 10.601511 4.392289 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649473 5.951442 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136072 3.755717 46 H 5.583564 6.837727 2.961511 9.584253 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031912 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157777 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881937 8.854907 8.891195 9.230872 20 C 7.302620 5.296238 5.227623 4.916970 5.465818 21 C 8.277809 6.320309 6.464060 6.130411 6.765715 22 C 9.145675 7.396437 7.525161 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905339 24 C 8.270971 6.769335 6.535600 6.570653 6.833228 25 C 7.307356 5.578853 5.286450 5.210645 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077267 5.684900 5.841261 4.953399 5.698794 37 H 8.520504 6.465015 6.754729 6.299438 7.054214 38 H 9.978339 8.251564 8.485370 8.259167 8.860077 39 H 8.524671 7.238994 6.883356 7.046531 7.167084 40 H 6.771537 5.112195 4.579723 4.582264 4.737717 41 H 3.838564 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739376 7.894313 6.994675 8.745341 7.059653 33 H 5.679146 7.568715 7.151868 11.172789 7.997381 34 H 2.424750 4.144302 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048101 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085529 4.956769 9.801681 6.065378 45 H 2.553874 3.867072 3.481356 8.045468 4.411941 46 H 2.756372 4.800560 4.171948 8.521959 5.053760 47 H 2.703926 4.534188 4.422466 9.434046 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855400 6.654580 27 C 8.633069 9.528061 9.278425 8.067608 6.997943 28 C 10.019390 10.912661 10.638100 9.406802 8.363916 29 C 10.783242 11.777612 11.630054 10.452831 9.326675 30 C 10.267815 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815040 8.242707 7.965923 7.218405 6.735231 33 H 9.003842 9.957540 10.011645 9.117085 8.071535 34 H 5.037919 5.927032 5.773605 4.665941 3.477661 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667138 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165893 8.486418 7.727022 6.498551 45 H 5.331026 6.429756 6.739303 6.040876 4.858978 46 H 6.418155 7.396987 7.259358 6.092513 4.865232 47 H 6.812548 7.961430 8.093350 7.110572 5.799029 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219955 7.009752 7.080832 33 H 3.016664 3.475632 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292411 9.588924 10.018010 9.196486 37 H 8.273444 9.077543 10.450596 11.100088 10.459761 38 H 9.979025 10.546941 11.932385 12.768460 12.311795 39 H 8.082397 8.108500 9.392282 10.531073 10.517875 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826258 8.696698 8.495379 5.183619 5.218129 37 H 9.080036 8.276677 9.182668 5.566868 6.814253 38 H 10.967366 8.990338 10.795870 6.949315 8.936979 39 H 9.379710 7.272028 9.393628 4.964572 8.061609 40 H 7.076893 6.391874 7.492068 2.708587 5.603828 41 H 3.371056 5.069982 4.050943 3.173843 4.530287 42 H 3.392062 7.770678 4.605266 6.933631 6.069756 43 H 2.137511 7.887329 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605177 3.798236 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625830 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738282 10.001001 7.256691 5.387787 42 H 11.086180 12.184633 13.839235 11.506455 9.451108 43 H 9.709747 11.110115 13.067594 11.484898 9.192071 44 H 5.972021 7.013509 8.967401 8.253074 6.073556 45 H 4.766377 5.423573 7.242291 6.626340 4.570951 46 H 5.816781 6.864187 8.428455 6.312126 3.970631 47 H 5.434125 7.013612 8.902068 7.516037 5.117399 48 H 6.732829 8.113100 9.909843 8.021478 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754777476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210893711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 -0.000003312 -0.000002148 2 9 -0.000000413 -0.000001555 -0.000000900 3 9 0.000002372 0.000003132 0.000001489 4 8 0.000000728 0.000000834 0.000000370 5 7 -0.000002281 0.000000768 0.000000851 6 7 -0.000002283 0.000001476 0.000001748 7 7 -0.000003008 0.000002269 0.000002373 8 7 0.000000512 -0.000000984 -0.000000793 9 7 -0.000000087 0.000001716 0.000001106 10 6 -0.000002836 0.000002516 0.000002209 11 6 -0.000002288 0.000001456 0.000001599 12 6 -0.000001603 -0.000000549 0.000000074 13 6 0.000000232 -0.000000045 -0.000000133 14 6 0.000000803 -0.000001379 -0.000001019 15 6 0.000002533 -0.000001044 -0.000001297 16 6 0.000000224 -0.000001655 -0.000001399 17 6 -0.000000494 -0.000002827 -0.000001838 18 6 -0.000000099 -0.000001682 -0.000000898 19 6 0.000000148 0.000000979 0.000000945 20 6 -0.000000039 -0.000000939 -0.000000526 21 6 -0.000000883 -0.000001367 -0.000000840 22 6 -0.000000918 -0.000000702 -0.000000265 23 6 -0.000000201 0.000000517 0.000000250 24 6 0.000000754 0.000000931 0.000000303 25 6 0.000000676 0.000000263 0.000000030 26 6 0.000000578 0.000000365 0.000000105 27 6 0.000001407 0.000001562 0.000000624 28 6 0.000001663 0.000001945 0.000000977 29 6 0.000001366 0.000001239 0.000000469 30 6 0.000000636 0.000000050 -0.000000181 31 6 0.000000148 -0.000000351 -0.000000202 32 1 -0.000003237 0.000003189 0.000002909 33 1 -0.000002378 0.000000879 0.000001197 34 1 0.000000587 0.000000466 0.000000271 35 1 0.000000401 -0.000002005 -0.000001458 36 1 -0.000000781 -0.000003563 -0.000002181 37 1 -0.000001495 -0.000002290 -0.000001167 38 1 -0.000001469 -0.000001119 -0.000000350 39 1 0.000001382 0.000001814 0.000000907 40 1 0.000001354 0.000000634 0.000000065 41 1 0.000001610 0.000002151 0.000001016 42 1 0.000001602 0.000001602 0.000000673 43 1 0.000000286 -0.000000560 -0.000000457 44 1 -0.000001950 -0.000001002 -0.000000277 45 1 -0.000001827 -0.000000725 0.000000027 46 1 0.000002914 -0.000000345 -0.000000964 47 1 0.000002943 -0.000001936 -0.000002027 48 1 0.000002847 -0.000000820 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001480 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 0.000000052 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= -2.96D-11 DEPred=-1.25D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.09810089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56541 -0.00000 0.00000 0.00001 0.00001 -1.56540 D15 2.57799 -0.00000 0.00000 0.00001 0.00001 2.57800 D16 0.52830 0.00000 0.00000 0.00001 0.00001 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67416 0.00000 0.00000 0.00001 0.00001 -0.67415 D19 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 0.00000 0.00000 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0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14058 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00461 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.750145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979340 6.700013 2 9 0 -2.025400 10.793228 2.825093 3 9 0 2.451679 9.492868 0.044071 4 8 0 1.048679 8.394973 4.494280 5 7 0 1.086016 11.149279 5.102097 6 7 0 2.097035 10.862112 5.947818 7 7 0 2.723916 12.460374 4.473074 8 7 0 -0.528070 7.361679 6.474253 9 7 0 3.815123 4.275749 11.919160 10 6 0 3.051916 11.675320 5.531694 11 6 0 1.478413 12.094222 4.228388 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317734 4.367624 15 6 0 -1.372935 7.095172 3.442896 16 6 0 -1.517967 7.870655 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747216 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088959 6.423725 10.051641 22 6 0 0.858305 5.861501 10.892578 23 6 0 2.036639 5.325511 10.352122 24 6 0 2.254640 5.360294 8.967728 25 6 0 1.298005 5.921755 8.135584 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196462 9.331183 2.025189 28 6 0 1.340241 9.811715 0.731410 29 6 0 0.380234 10.610027 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706878 6.015549 33 1 0 0.832294 12.479286 3.452401 34 1 0 0.863562 7.954275 5.347329 35 1 0 -2.244385 8.950288 4.120624 36 1 0 -2.739346 7.102447 8.975455 37 1 0 -0.985490 6.858466 10.482491 38 1 0 0.698669 5.841895 11.965736 39 1 0 3.168173 4.945483 8.554065 40 1 0 1.458366 5.944497 7.063044 41 1 0 1.968581 8.716738 2.471416 42 1 0 0.527765 10.969071 -0.887533 43 1 0 -1.546208 11.552199 0.428220 44 1 0 -0.971808 11.058741 4.865904 45 1 0 -0.284885 10.075108 6.172403 46 1 0 -0.491633 6.482791 3.646401 47 1 0 -2.267363 6.486077 3.597054 48 1 0 -1.343679 7.408171 2.395961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733201 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494757 2.820821 0.000000 6 N 5.900380 5.172101 6.070817 3.049360 1.349025 7 N 7.599709 5.296340 5.338190 4.397084 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621066 13.042049 8.930289 10.058121 10 C 7.183433 5.820903 5.936109 3.981189 2.079912 11 C 6.562084 3.992308 5.022230 3.733606 1.345459 12 C 4.052519 3.007925 5.791904 2.422980 1.441442 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744954 3.805656 5.650542 2.942636 5.023462 16 C 1.736254 4.197791 7.174055 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896966 9.060643 20 C 3.980606 7.581417 9.433485 4.692534 5.971658 21 C 4.701472 8.664027 10.771534 6.005356 6.943300 22 C 6.076017 9.885444 11.550574 6.884253 7.844878 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836088 5.538533 7.058408 25 C 4.973169 7.935842 8.919439 4.408863 6.047643 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577839 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634040 32 H 7.972915 6.895238 6.558642 4.701457 3.121802 33 H 6.741796 3.376792 4.812256 4.220657 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008385 6.783299 37 H 4.427796 8.671765 11.301097 6.508254 7.186852 38 H 6.778391 10.746517 12.590820 7.903377 8.684924 39 H 7.116038 9.694868 9.675333 5.733506 7.398550 40 H 4.910514 7.321684 7.927395 3.573685 5.574380 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379226 44 H 4.116278 2.312026 6.117376 3.363946 2.073312 45 H 3.467044 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540797 2.597672 5.136549 47 H 3.519801 4.382468 6.628260 3.930017 5.937656 48 H 4.645539 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369993 0.000000 9 N 9.054774 11.118589 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609531 11.213238 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338222 2.938145 9.937353 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701329 6.828678 3.158155 10.330157 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123497 10.249067 6.472281 1.163106 8.961515 20 C 5.543226 7.773826 2.454793 5.390105 6.759357 21 C 6.428002 8.687566 3.724283 4.831489 7.607514 22 C 7.140813 9.393383 4.867665 3.508739 8.206796 23 C 7.074991 9.270481 5.075587 2.592414 8.036629 24 C 6.278112 8.416249 4.238683 3.510313 7.233362 25 C 5.461858 7.628941 2.857963 4.833288 6.554385 26 C 3.973120 4.237704 4.397290 11.261236 4.555876 27 C 4.306018 4.256418 5.162085 11.415142 4.607957 28 C 5.374661 4.788528 6.517170 12.725476 5.426379 29 C 6.075598 5.274461 7.189314 13.820895 6.123891 30 C 5.844856 5.255012 6.664906 13.702741 6.084057 31 C 4.863499 4.757728 5.332414 12.488343 5.351298 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096891 12.160645 3.145877 34 H 3.215207 4.952793 1.886204 8.089020 4.320771 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833172 8.878403 3.348575 7.721184 8.143057 37 H 6.789285 9.014108 4.065517 5.637405 8.000820 38 H 7.960738 10.200287 5.828466 3.488161 8.997973 39 H 6.553347 8.563027 4.881172 3.491554 7.378276 40 H 5.082771 7.125041 2.510181 5.649858 6.142212 41 H 4.087114 4.311842 4.908376 10.601508 4.392280 42 H 7.013991 5.981904 8.265831 14.819537 6.933729 43 H 6.649466 5.951436 7.426411 14.619587 6.870470 44 H 3.259907 3.972060 4.056101 10.893673 4.124779 45 H 2.518602 4.198820 2.740976 9.136074 3.755719 46 H 5.583563 6.837737 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474204 10.542278 7.678920 48 H 6.031907 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808415 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157762 4.731225 4.782357 3.914766 4.693079 18 C 6.607500 4.329344 4.228257 3.662574 4.347081 19 C 10.255333 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296234 5.227619 4.916968 5.465816 21 C 8.277769 6.320277 6.464040 6.130404 6.765718 22 C 9.145642 7.396411 7.525143 7.324774 7.873889 23 C 9.144790 7.595419 7.558362 7.516197 7.905334 24 C 8.271013 6.769359 6.535613 6.570655 6.833217 25 C 7.307399 5.578880 5.286467 5.210648 5.525590 26 C 3.187490 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632024 3.689369 28 C 4.178251 4.690024 3.804088 4.784903 4.700329 29 C 4.499369 5.047044 4.346427 5.135895 5.141438 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092198 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157886 6.590126 7.546890 33 H 1.080694 2.850100 3.517566 4.804601 5.818231 34 H 4.332347 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077249 5.684885 5.841256 4.953400 5.698801 37 H 8.520432 6.464959 6.754695 6.299426 7.054221 38 H 9.978284 8.251523 8.485345 8.259159 8.860081 39 H 8.524743 7.239037 6.883382 7.046536 7.167069 40 H 6.771617 5.112249 4.579759 4.582272 4.737698 41 H 3.838570 3.799111 2.721611 3.875428 3.839138 42 H 5.323753 6.092042 5.430716 6.189911 6.113295 43 H 4.887064 5.048847 4.694347 5.099590 5.383622 44 H 2.735366 1.090693 2.193075 2.816790 4.230335 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975613 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032717 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531578 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209226 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199379 7.934063 12.647955 9.046595 31 C 4.512832 6.827458 6.574168 11.411024 7.713872 32 H 6.739377 7.894304 6.994673 8.745353 7.059655 33 H 5.679145 7.568699 7.151862 11.172794 7.997378 34 H 2.424750 4.144299 3.120726 7.025994 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747360 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882282 4.631280 2.673335 3.409523 40 H 3.765056 4.026039 2.680508 4.594613 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546556 9.826080 44 H 3.365424 5.085516 4.956762 9.801682 6.065374 45 H 2.553871 3.867057 3.481348 8.045470 4.411936 46 H 2.756371 4.800564 4.171947 8.521951 5.053756 47 H 2.703929 4.534201 4.422472 9.434044 5.598217 48 H 3.435145 5.727670 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970771 9.003453 8.954983 7.855413 6.654596 27 C 8.633050 9.528044 9.278423 8.067623 6.997960 28 C 10.019371 10.912644 10.638097 9.406817 8.363933 29 C 10.783223 11.777595 11.630051 10.452845 9.326691 30 C 10.267796 11.365236 11.381501 10.296988 9.078125 31 C 8.911550 10.035383 10.113936 9.080417 7.826879 32 H 7.814997 8.242670 7.965932 7.218463 6.735288 33 H 9.003804 9.957509 10.011648 9.117123 8.071574 34 H 5.037900 5.927016 5.773601 4.665954 3.477679 35 H 6.797525 8.063910 8.384375 7.524872 6.151458 36 H 2.939964 4.261267 5.278518 5.289145 4.289477 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182371 8.961086 8.579661 7.317760 6.351724 42 H 11.861958 12.843969 12.667136 11.470250 10.367513 43 H 11.001593 12.151894 12.251216 11.212017 9.959664 44 H 7.011039 8.165869 8.486417 7.727045 6.498576 45 H 5.330991 6.429729 6.739303 6.040902 4.859008 46 H 6.418157 7.396987 7.259350 6.092498 4.865216 47 H 6.812563 7.961442 8.093348 7.110557 5.799013 48 H 7.820031 8.912542 8.891823 7.767227 6.490854 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525007 5.434302 6.219939 7.009737 7.080822 33 H 3.016674 3.475644 3.844182 3.842944 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007832 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273410 9.077510 10.450564 11.100055 10.459727 38 H 9.979000 10.546915 11.932358 12.768433 12.311768 39 H 8.082423 8.108529 9.392310 10.531101 10.517901 40 H 5.845057 6.076037 7.420170 8.429834 8.270194 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969321 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330424 3.686643 4.789016 5.494772 5.261232 47 H 4.010465 4.750102 5.682130 6.005826 5.437568 48 H 2.665611 3.207455 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388412 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948042 4.905859 0.000000 35 H 2.820244 7.100361 4.729303 3.486572 0.000000 36 H 7.826253 8.696684 8.495359 5.183614 5.218130 37 H 9.080002 8.276597 9.182598 5.566838 6.814241 38 H 10.967340 8.990273 10.795818 6.949292 8.936971 39 H 9.379734 7.272127 9.393694 4.964597 8.061616 40 H 7.076923 6.391974 7.492141 2.708631 5.603836 41 H 3.371056 5.069970 4.050957 3.173845 4.530289 42 H 3.392062 7.770661 4.605271 6.933632 6.069757 43 H 2.137511 7.887320 3.957580 6.553601 4.570694 44 H 2.790850 5.162018 2.696427 3.638415 2.573027 45 H 4.093714 4.605180 3.798232 2.549041 3.051992 46 H 4.262060 7.297026 6.143970 2.625828 3.063587 47 H 4.436293 8.521727 6.748878 3.875791 2.519323 48 H 3.083328 7.767552 5.618464 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325230 0.000000 38 H 4.727655 2.463702 0.000000 39 H 6.303082 4.962988 4.305985 0.000000 40 H 4.755938 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738251 10.000976 7.256721 5.387828 42 H 11.086178 12.184599 13.839208 11.506483 9.451140 43 H 9.709743 11.110081 13.067568 11.484923 9.192099 44 H 5.972007 7.013454 8.967363 8.253115 6.073604 45 H 4.766361 5.423512 7.242250 6.626385 4.571008 46 H 5.816786 6.864193 8.428458 6.312105 3.970605 47 H 5.434139 7.013637 8.902087 7.516012 5.117367 48 H 6.732836 8.113102 9.909843 8.021464 5.636972 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456954 5.946327 4.501831 0.000000 45 H 4.540989 7.162560 6.063693 1.773792 0.000000 46 H 3.524736 6.459291 6.096533 4.759945 4.396382 47 H 4.917940 6.929755 6.018901 4.919116 4.841878 48 H 3.562178 5.192654 4.591949 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757561132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213677202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000030 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 762. 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 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000401 -0.000003223 -0.000002086 2 9 -0.000000513 -0.000001511 -0.000000913 3 9 0.000002395 0.000003107 0.000001494 4 8 0.000000687 0.000000895 0.000000467 5 7 -0.000002063 0.000000800 0.000001231 6 7 -0.000002495 0.000001462 0.000001463 7 7 -0.000002930 0.000002475 0.000002259 8 7 0.000000382 -0.000001032 -0.000000773 9 7 -0.000000030 0.000001652 0.000001165 10 6 -0.000002918 0.000002343 0.000002463 11 6 -0.000002638 0.000001129 0.000001326 12 6 -0.000001371 -0.000000141 0.000000179 13 6 0.000000069 -0.000000163 -0.000000083 14 6 0.000000905 -0.000001192 -0.000001159 15 6 0.000002445 -0.000001148 -0.000001420 16 6 0.000000526 -0.000001851 -0.000001104 17 6 -0.000000358 -0.000002918 -0.000001779 18 6 0.000000001 -0.000001563 -0.000001195 19 6 -0.000000181 0.000001224 0.000000661 20 6 -0.000000090 -0.000000882 -0.000000712 21 6 -0.000000840 -0.000001468 -0.000000644 22 6 -0.000000907 -0.000000748 -0.000000264 23 6 0.000000055 0.000000369 0.000000305 24 6 0.000000731 0.000000952 0.000000515 25 6 0.000000754 0.000000300 -0.000000024 26 6 0.000000659 0.000000324 0.000000045 27 6 0.000001247 0.000001526 0.000000794 28 6 0.000001696 0.000002003 0.000000783 29 6 0.000001292 0.000001226 0.000000530 30 6 0.000000556 0.000000043 -0.000000043 31 6 0.000000377 -0.000000388 -0.000000448 32 1 -0.000003154 0.000003188 0.000002959 33 1 -0.000002323 0.000000927 0.000001196 34 1 0.000000573 0.000000534 0.000000081 35 1 0.000000447 -0.000002043 -0.000001449 36 1 -0.000000902 -0.000003538 -0.000002155 37 1 -0.000001531 -0.000002350 -0.000001157 38 1 -0.000001504 -0.000001152 -0.000000400 39 1 0.000001360 0.000001890 0.000000900 40 1 0.000001375 0.000000659 0.000000146 41 1 0.000001635 0.000002131 0.000001037 42 1 0.000001624 0.000001597 0.000000655 43 1 0.000000308 -0.000000568 -0.000000441 44 1 -0.000001900 -0.000001091 -0.000000123 45 1 -0.000001811 -0.000000726 -0.000000088 46 1 0.000002948 -0.000000329 -0.000000941 47 1 0.000002972 -0.000001906 -0.000002010 48 1 0.000002843 -0.000000825 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001481 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 0.000000052 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= -1.32D-11 DEPred=-1.75D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.31312685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.917905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451662 9.492844 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097041 10.862112 5.947820 7 7 0 2.723937 12.460355 4.473063 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275757 11.919165 10 6 0 3.051929 11.675310 5.531692 11 6 0 1.478433 12.094209 4.228376 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317744 4.367629 15 6 0 -1.372944 7.095181 3.442901 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295547 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861452 10.892576 23 6 0 2.036641 5.325515 10.352126 24 6 0 2.254667 5.360350 8.967736 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706865 6.015550 33 1 0 0.832319 12.479271 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739352 7.102437 8.975452 37 1 0 -0.985538 6.858372 10.482486 38 1 0 0.698623 5.841806 11.965730 39 1 0 3.168220 4.945581 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969056 -0.887542 43 1 0 -1.546210 11.552201 0.428219 44 1 0 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6.296614 9.523714 4.946849 5.864755 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971662 21 C 4.701471 8.664048 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550592 6.884272 7.844912 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250258 9.836072 5.538519 7.058371 25 C 4.973173 7.935830 8.919421 4.408844 6.047603 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972924 6.895240 6.558664 4.701455 3.121802 33 H 6.741812 3.376792 4.812245 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452020 7.208235 10.603323 6.008389 6.783314 37 H 4.427793 8.671801 11.301130 6.508288 7.186924 38 H 6.778389 10.746543 12.590848 7.903404 8.684978 39 H 7.116042 9.694845 9.675302 5.733477 7.398485 40 H 4.910521 7.321658 7.927357 3.573640 5.574303 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116293 2.312028 6.117383 3.363946 2.073313 45 H 3.467059 3.840519 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540782 2.597672 5.136546 47 H 3.519788 4.382472 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927678 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970721 7.986577 2.304866 7.760596 7.291202 18 C 5.179649 7.298707 1.376074 6.856901 6.481159 19 C 8.123492 10.249057 6.472283 1.163106 8.961506 20 C 5.543228 7.773826 2.454793 5.390106 6.759357 21 C 6.428045 8.687609 3.724288 4.831489 7.607558 22 C 7.140849 9.393420 4.867670 3.508739 8.206833 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278067 8.416197 4.238680 3.510314 7.233308 25 C 5.461810 7.628888 2.857959 4.833288 6.554331 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833185 8.878419 3.348575 7.721188 8.143070 37 H 6.789361 9.014188 4.065526 5.637403 8.000900 38 H 7.960796 10.200350 5.828472 3.488161 8.998037 39 H 6.553270 8.562938 4.881167 3.491555 7.378184 40 H 5.082681 7.124946 2.510173 5.649857 6.142114 41 H 4.087128 4.311840 4.908374 10.601511 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961511 9.584253 6.563032 47 H 6.612393 7.834055 3.474203 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230872 20 C 7.302620 5.296239 5.227623 4.916970 5.465817 21 C 8.277811 6.320311 6.464061 6.130411 6.765715 22 C 9.145677 7.396438 7.525161 7.324780 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905339 24 C 8.270969 6.769335 6.535599 6.570653 6.833228 25 C 7.307354 5.578852 5.286450 5.210644 5.525601 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684899 5.841261 4.953399 5.698794 37 H 8.520507 6.465018 6.754731 6.299438 7.054214 38 H 9.978341 8.251566 8.485372 8.259168 8.860077 39 H 8.524668 7.238993 6.883356 7.046531 7.167084 40 H 6.771534 5.112193 4.579722 4.582264 4.737718 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113287 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769951 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517752 7.879993 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894312 6.994674 8.745341 7.059653 33 H 5.679146 7.568715 7.151868 11.172789 7.997381 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747350 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409190 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660331 6.848278 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867072 3.481356 8.045469 4.411941 46 H 2.756372 4.800560 4.171948 8.521959 5.053759 47 H 2.703925 4.534188 4.422466 9.434046 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970792 9.003471 8.954986 7.855399 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997942 28 C 10.019391 10.912662 10.638100 9.406802 8.363916 29 C 10.783243 11.777613 11.630054 10.452830 9.326675 30 C 10.267816 11.365254 11.381504 10.296975 9.078111 31 C 8.911571 10.035401 10.113939 9.080405 7.826865 32 H 7.815041 8.242708 7.965922 7.218402 6.735229 33 H 9.003844 9.957542 10.011645 9.117084 8.071533 34 H 5.037920 5.927033 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961103 8.579664 7.317744 6.351705 42 H 11.861978 12.843988 12.667139 11.470236 10.367496 43 H 11.001614 12.151912 12.251219 11.212004 9.959650 44 H 7.011070 8.165895 8.486418 7.727021 6.498550 45 H 5.331028 6.429758 6.739304 6.040875 4.858977 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812547 7.961429 8.093350 7.110572 5.799029 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475631 3.844171 3.842937 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273445 9.077544 10.450598 11.100090 10.459763 38 H 9.979027 10.546942 11.932387 12.768461 12.311796 39 H 8.082396 8.108499 9.392281 10.531072 10.517874 40 H 5.845023 6.075998 7.420134 8.429800 8.270164 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107066 5.411057 46 H 3.330418 3.686631 4.789003 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826258 8.696696 8.495379 5.183619 5.218129 37 H 9.080037 8.276679 9.182671 5.566869 6.814254 38 H 10.967367 8.990340 10.795873 6.949316 8.936979 39 H 9.379709 7.272025 9.393626 4.964572 8.061608 40 H 7.076892 6.391870 7.492065 2.708586 5.603827 41 H 3.371056 5.069984 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748871 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303095 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738283 10.001003 7.256690 5.387786 42 H 11.086179 12.184634 13.839237 11.506454 9.451106 43 H 9.709747 11.110116 13.067596 11.484898 9.192070 44 H 5.972020 7.013511 8.967403 8.253073 6.073554 45 H 4.766377 5.423576 7.242293 6.626339 4.570949 46 H 5.816781 6.864187 8.428455 6.312126 3.970632 47 H 5.434125 7.013611 8.902067 7.516037 5.117400 48 H 6.732829 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459279 6.096527 4.759945 4.396381 47 H 4.917932 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754694543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210810779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000033 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2771 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000173 -0.000003299 -0.000002184 2 9 -0.000000378 -0.000001562 -0.000000919 3 9 0.000002384 0.000003128 0.000001473 4 8 0.000000707 0.000000835 0.000000356 5 7 -0.000002154 0.000000774 0.000000869 6 7 -0.000002353 0.000001527 0.000001643 7 7 -0.000002945 0.000002363 0.000002279 8 7 0.000000410 -0.000000973 -0.000000721 9 7 -0.000000062 0.000001704 0.000001128 10 6 -0.000002864 0.000002406 0.000002339 11 6 -0.000002423 0.000001374 0.000001666 12 6 -0.000001604 -0.000000552 0.000000078 13 6 0.000000274 0.000000008 -0.000000151 14 6 0.000000770 -0.000001411 -0.000001009 15 6 0.000002555 -0.000001032 -0.000001283 16 6 0.000000323 -0.000001671 -0.000001378 17 6 -0.000000469 -0.000002842 -0.000001805 18 6 -0.000000030 -0.000001664 -0.000001018 19 6 0.000000015 0.000001053 0.000000826 20 6 -0.000000051 -0.000000945 -0.000000518 21 6 -0.000000865 -0.000001372 -0.000000826 22 6 -0.000000815 -0.000000754 -0.000000290 23 6 -0.000000178 0.000000505 0.000000295 24 6 0.000000737 0.000000937 0.000000372 25 6 0.000000701 0.000000239 0.000000052 26 6 0.000000571 0.000000371 0.000000107 27 6 0.000001403 0.000001565 0.000000630 28 6 0.000001661 0.000001926 0.000001016 29 6 0.000001365 0.000001252 0.000000444 30 6 0.000000629 0.000000052 -0.000000176 31 6 0.000000125 -0.000000358 -0.000000150 32 1 -0.000003214 0.000003211 0.000002898 33 1 -0.000002358 0.000000880 0.000001192 34 1 0.000000590 0.000000461 0.000000286 35 1 0.000000394 -0.000002002 -0.000001460 36 1 -0.000000786 -0.000003576 -0.000002164 37 1 -0.000001519 -0.000002290 -0.000001167 38 1 -0.000001487 -0.000001125 -0.000000380 39 1 0.000001363 0.000001839 0.000000909 40 1 0.000001352 0.000000652 0.000000064 41 1 0.000001606 0.000002156 0.000001006 42 1 0.000001601 0.000001602 0.000000669 43 1 0.000000286 -0.000000559 -0.000000462 44 1 -0.000001945 -0.000001009 -0.000000289 45 1 -0.000001832 -0.000000716 0.000000020 46 1 0.000002901 -0.000000342 -0.000000969 47 1 0.000002935 -0.000001943 -0.000002030 48 1 0.000002846 -0.000000823 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001479 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 0.000000039 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 0.00D+00 DEPred=-1.92D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.61592594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-8.713125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700013 2 9 0 -2.025399 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149278 5.102096 6 7 0 2.097037 10.862112 5.947819 7 7 0 2.723924 12.460367 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815124 4.275752 11.919162 10 6 0 3.051921 11.675316 5.531694 11 6 0 1.478420 12.094218 4.228385 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747219 11.215792 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088968 6.423709 10.051640 22 6 0 0.858297 5.861485 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254649 5.360313 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731407 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832303 12.479281 3.452396 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975453 37 1 0 -0.985506 6.858435 10.482489 38 1 0 0.698653 5.841866 11.965734 39 1 0 3.168189 4.945516 8.554070 40 1 0 1.458381 5.944527 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527761 10.969066 -0.887536 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486080 3.597057 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070825 3.049361 1.349025 7 N 7.599714 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058119 10 C 7.183436 5.820904 5.936116 3.981187 2.079912 11 C 6.562089 3.992309 5.022231 3.733601 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896967 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701472 8.664033 10.771540 6.005363 6.943313 22 C 6.076017 9.885449 11.550580 6.884259 7.844889 23 C 6.760732 10.151467 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836084 5.538529 7.058395 25 C 4.973171 7.935838 8.919433 4.408856 6.047630 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634041 32 H 7.972918 6.895238 6.558652 4.701456 3.121802 33 H 6.741802 3.376792 4.812253 4.220652 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783304 37 H 4.427795 8.671776 11.301108 6.508265 7.186876 38 H 6.778390 10.746524 12.590830 7.903386 8.684941 39 H 7.116039 9.694860 9.675324 5.733497 7.398528 40 H 4.910516 7.321675 7.927382 3.573670 5.574354 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540792 2.597673 5.136548 47 H 3.519796 4.382469 6.628256 3.930017 5.937656 48 H 4.645536 3.479585 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054771 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158156 10.330159 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249062 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428015 8.687579 3.724284 4.831489 7.607528 22 C 7.140824 9.393395 4.867667 3.508739 8.206807 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278096 8.416231 4.238682 3.510313 7.233343 25 C 5.461842 7.628923 2.857962 4.833288 6.554366 26 C 3.973123 4.237704 4.397291 11.261237 4.555878 27 C 4.306024 4.256419 5.162085 11.415144 4.607961 28 C 5.374668 4.788531 6.517170 12.725477 5.426385 29 C 6.075604 5.274465 7.189313 13.820897 6.123897 30 C 5.844860 5.255015 6.664906 13.702742 6.084061 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789310 9.014134 4.065520 5.637404 8.000845 38 H 7.960756 10.200307 5.828468 3.488161 8.997993 39 H 6.553321 8.562996 4.881170 3.491554 7.378244 40 H 5.082741 7.125009 2.510178 5.649857 6.142179 41 H 4.087120 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981908 8.265830 14.819539 6.933736 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837733 2.961508 9.584247 6.563034 47 H 6.612393 7.834059 3.474204 10.542280 7.678919 48 H 6.031909 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881937 8.854906 8.891194 9.230868 20 C 7.302619 5.296235 5.227620 4.916969 5.465817 21 C 8.277782 6.320288 6.464046 6.130406 6.765717 22 C 9.145653 7.396420 7.525149 7.324775 7.873889 23 C 9.144788 7.595420 7.558363 7.516197 7.905335 24 C 8.270998 6.769351 6.535609 6.570654 6.833221 25 C 7.307384 5.578871 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684891 5.841258 4.953399 5.698798 37 H 8.520456 6.464978 6.754706 6.299430 7.054218 38 H 9.978302 8.251537 8.485354 8.259162 8.860080 39 H 8.524717 7.239022 6.883373 7.046535 7.167074 40 H 6.771589 5.112231 4.579747 4.582269 4.737705 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085520 4.956765 9.801682 6.065375 45 H 2.553872 3.867062 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703928 4.534196 4.422470 9.434045 5.598217 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855409 6.654591 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912650 10.638099 9.406813 8.363928 29 C 10.783230 11.777601 11.630052 10.452840 9.326686 30 C 10.267802 11.365241 11.381502 10.296984 9.078121 31 C 8.911556 10.035388 10.113937 9.080413 7.826874 32 H 7.815011 8.242682 7.965927 7.218441 6.735267 33 H 9.003817 9.957519 10.011647 9.117110 8.071560 34 H 5.037906 5.927022 5.773603 4.665949 3.477673 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579663 7.317755 6.351718 42 H 11.861965 12.843975 12.667137 11.470246 10.367507 43 H 11.001600 12.151899 12.251217 11.212013 9.959660 44 H 7.011049 8.165878 8.486418 7.727037 6.498567 45 H 5.331003 6.429738 6.739303 6.040893 4.858998 46 H 6.418156 7.396987 7.259352 6.092504 4.865222 47 H 6.812558 7.961438 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009744 7.080826 33 H 3.016671 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932368 12.768442 12.311777 39 H 8.082415 8.108519 9.392301 10.531092 10.517892 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948040 4.905855 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495366 5.183616 5.218130 37 H 9.080013 8.276623 9.182622 5.566848 6.814245 38 H 10.967349 8.990294 10.795836 6.949300 8.936974 39 H 9.379726 7.272091 9.393671 4.964588 8.061614 40 H 7.076913 6.391938 7.492115 2.708616 5.603833 41 H 3.371056 5.069976 4.050952 3.173844 4.530288 42 H 3.392062 7.770669 4.605270 6.933632 6.069756 43 H 2.137511 7.887324 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696430 3.638414 2.573028 45 H 4.093714 4.605179 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000985 7.256712 5.387814 42 H 11.086178 12.184611 13.839218 11.506474 9.451129 43 H 9.709744 11.110092 13.067577 11.484915 9.192089 44 H 5.972012 7.013473 8.967376 8.253101 6.073588 45 H 4.766366 5.423533 7.242264 6.626370 4.570988 46 H 5.816784 6.864191 8.428457 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516021 5.117379 48 H 6.732834 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396381 47 H 4.917937 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192651 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756675718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212791859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2586 2494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000301 -0.000003269 -0.000002064 2 9 -0.000000526 -0.000001509 -0.000000906 3 9 0.000002379 0.000003117 0.000001499 4 8 0.000000684 0.000000880 0.000000422 5 7 -0.000002166 0.000000729 0.000001179 6 7 -0.000002418 0.000001441 0.000001524 7 7 -0.000002925 0.000002377 0.000002360 8 7 0.000000462 -0.000001025 -0.000000858 9 7 -0.000000078 0.000001686 0.000001122 10 6 -0.000002910 0.000002459 0.000002340 11 6 -0.000002492 0.000001250 0.000001374 12 6 -0.000001431 -0.000000249 0.000000177 13 6 0.000000135 -0.000000149 -0.000000073 14 6 0.000000884 -0.000001249 -0.000001127 15 6 0.000002467 -0.000001108 -0.000001382 16 6 0.000000451 -0.000001789 -0.000001176 17 6 -0.000000514 -0.000002877 -0.000001775 18 6 -0.000000064 -0.000001559 -0.000001137 19 6 -0.000000108 0.000001171 0.000000720 20 6 -0.000000062 -0.000000911 -0.000000616 21 6 -0.000000884 -0.000001438 -0.000000630 22 6 -0.000000873 -0.000000763 -0.000000291 23 6 0.000000031 0.000000382 0.000000327 24 6 0.000000753 0.000000942 0.000000528 25 6 0.000000784 0.000000277 -0.000000065 26 6 0.000000630 0.000000345 0.000000080 27 6 0.000001296 0.000001533 0.000000742 28 6 0.000001691 0.000001998 0.000000805 29 6 0.000001289 0.000001232 0.000000537 30 6 0.000000593 0.000000036 -0.000000081 31 6 0.000000363 -0.000000374 -0.000000439 32 1 -0.000003201 0.000003181 0.000002940 33 1 -0.000002366 0.000000918 0.000001163 34 1 0.000000565 0.000000536 0.000000122 35 1 0.000000437 -0.000002037 -0.000001448 36 1 -0.000000859 -0.000003547 -0.000002170 37 1 -0.000001519 -0.000002335 -0.000001171 38 1 -0.000001505 -0.000001139 -0.000000387 39 1 0.000001362 0.000001874 0.000000891 40 1 0.000001361 0.000000660 0.000000109 41 1 0.000001636 0.000002130 0.000001041 42 1 0.000001619 0.000001595 0.000000666 43 1 0.000000307 -0.000000569 -0.000000442 44 1 -0.000001911 -0.000001060 -0.000000167 45 1 -0.000001818 -0.000000716 -0.000000050 46 1 0.000002942 -0.000000334 -0.000000946 47 1 0.000002963 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000826 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 6.73D-11 DEPred=-8.71D-12 R=-7.72D+00 Trust test=-7.72D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.03759415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 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-0.01108 D11 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00000 -0.00000 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000018 0.000004 NO Predicted change in Energy=-6.828223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979337 6.700014 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097041 10.862111 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815126 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201399 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325516 10.352125 24 6 0 2.254665 5.360347 8.967736 25 6 0 1.298028 5.921804 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731403 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015551 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102437 8.975452 37 1 0 -0.985534 6.858379 10.482487 38 1 0 0.698627 5.841813 11.965730 39 1 0 3.168217 4.945574 8.554077 40 1 0 1.458408 5.944581 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646400 47 1 0 -2.267372 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900389 5.172103 6.070834 3.049362 1.349025 7 N 7.599722 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183442 5.820906 5.936124 3.981185 2.079912 11 C 6.562098 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895240 6.558663 4.701455 3.121802 33 H 6.741812 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783314 37 H 4.427794 8.671798 11.301127 6.508286 7.186918 38 H 6.778389 10.746541 12.590845 7.903402 8.684973 39 H 7.116041 9.694847 9.675304 5.733479 7.398489 40 H 4.910520 7.321659 7.927359 3.573643 5.574308 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467058 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519788 4.382471 6.628251 3.930017 5.937655 48 H 4.645532 3.479584 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123491 10.249056 6.472283 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428041 8.687605 3.724288 4.831489 7.607554 22 C 7.140846 9.393416 4.867669 3.508739 8.206829 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278069 8.416200 4.238681 3.510313 7.233311 25 C 5.461813 7.628891 2.857959 4.833288 6.554334 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833184 8.878418 3.348575 7.721188 8.143069 37 H 6.789355 9.014182 4.065526 5.637403 8.000893 38 H 7.960791 10.200345 5.828472 3.488161 8.998031 39 H 6.553274 8.562943 4.881167 3.491555 7.378189 40 H 5.082687 7.124952 2.510173 5.649857 6.142120 41 H 4.087127 4.311839 4.908374 10.601510 4.392289 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961511 9.584253 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916970 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270972 6.769336 6.535600 6.570653 6.833228 25 C 7.307357 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684899 5.841261 4.953399 5.698794 37 H 8.520501 6.465013 6.754728 6.299437 7.054214 38 H 9.978336 8.251562 8.485370 8.259167 8.860077 39 H 8.524673 7.238996 6.883357 7.046531 7.167083 40 H 6.771539 5.112197 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879992 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745340 7.059652 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365429 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756371 4.800560 4.171948 8.521959 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777612 11.630053 10.452831 9.326676 30 C 10.267815 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080405 7.826865 32 H 7.815037 8.242704 7.965921 7.218405 6.735232 33 H 9.003841 9.957539 10.011645 9.117086 8.071536 34 H 5.037918 5.927032 5.773605 4.665941 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861976 12.843986 12.667138 11.470236 10.367497 43 H 11.001612 12.151910 12.251218 11.212005 9.959651 44 H 7.011068 8.165893 8.486418 7.727023 6.498552 45 H 5.331025 6.429755 6.739303 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092513 4.865231 47 H 6.812549 7.961431 8.093350 7.110572 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077541 10.450595 11.100087 10.459760 38 H 9.979025 10.546940 11.932384 12.768459 12.311794 39 H 8.082398 8.108501 9.392282 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696695 8.495378 5.183618 5.218129 37 H 9.080035 8.276672 9.182665 5.566866 6.814253 38 H 10.967365 8.990334 10.795868 6.949314 8.936979 39 H 9.379711 7.272030 9.393630 4.964573 8.061609 40 H 7.076894 6.391876 7.492070 2.708589 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001000 7.256692 5.387788 42 H 11.086179 12.184632 13.839234 11.506456 9.451108 43 H 9.709747 11.110114 13.067593 11.484899 9.192072 44 H 5.972020 7.013507 8.967400 8.253076 6.073558 45 H 4.766376 5.423571 7.242290 6.626342 4.570953 46 H 5.816781 6.864187 8.428455 6.312125 3.970630 47 H 5.434126 7.013613 8.902069 7.516035 5.117398 48 H 6.732829 8.113100 9.909843 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754998193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211114418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000019 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3228 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000187 -0.000003296 -0.000002163 2 9 -0.000000416 -0.000001553 -0.000000902 3 9 0.000002381 0.000003128 0.000001483 4 8 0.000000701 0.000000835 0.000000379 5 7 -0.000002154 0.000000749 0.000000927 6 7 -0.000002373 0.000001511 0.000001643 7 7 -0.000002955 0.000002341 0.000002333 8 7 0.000000452 -0.000000978 -0.000000763 9 7 -0.000000025 0.000001676 0.000001163 10 6 -0.000002850 0.000002438 0.000002295 11 6 -0.000002439 0.000001383 0.000001589 12 6 -0.000001565 -0.000000475 0.000000098 13 6 0.000000234 -0.000000053 -0.000000138 14 6 0.000000803 -0.000001368 -0.000001036 15 6 0.000002529 -0.000001049 -0.000001304 16 6 0.000000310 -0.000001693 -0.000001337 17 6 -0.000000484 -0.000002832 -0.000001821 18 6 -0.000000049 -0.000001664 -0.000001008 19 6 -0.000000196 0.000001188 0.000000643 20 6 -0.000000042 -0.000000938 -0.000000542 21 6 -0.000000867 -0.000001387 -0.000000754 22 6 -0.000000724 -0.000000799 -0.000000330 23 6 -0.000000068 0.000000439 0.000000353 24 6 0.000000725 0.000000928 0.000000526 25 6 0.000000749 0.000000230 0.000000022 26 6 0.000000575 0.000000369 0.000000098 27 6 0.000001381 0.000001561 0.000000651 28 6 0.000001673 0.000001940 0.000000972 29 6 0.000001355 0.000001248 0.000000465 30 6 0.000000617 0.000000052 -0.000000157 31 6 0.000000186 -0.000000373 -0.000000214 32 1 -0.000003211 0.000003198 0.000002914 33 1 -0.000002363 0.000000884 0.000001193 34 1 0.000000595 0.000000474 0.000000252 35 1 0.000000405 -0.000002008 -0.000001458 36 1 -0.000000797 -0.000003568 -0.000002160 37 1 -0.000001520 -0.000002285 -0.000001172 38 1 -0.000001497 -0.000001107 -0.000000400 39 1 0.000001332 0.000001846 0.000000894 40 1 0.000001343 0.000000644 0.000000070 41 1 0.000001610 0.000002152 0.000001012 42 1 0.000001605 0.000001602 0.000000666 43 1 0.000000287 -0.000000560 -0.000000458 44 1 -0.000001942 -0.000001019 -0.000000267 45 1 -0.000001830 -0.000000714 0.000000001 46 1 0.000002912 -0.000000341 -0.000000963 47 1 0.000002945 -0.000001935 -0.000002028 48 1 0.000002847 -0.000000823 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001479 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 0.000000039 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.05D-11 DEPred=-6.83D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.14255955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.131476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025400 10.793230 2.825093 3 9 0 2.451676 9.492864 0.044069 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149278 5.102097 6 7 0 2.097035 10.862111 5.947820 7 7 0 2.723920 12.460370 4.473074 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815124 4.275751 11.919160 10 6 0 3.051918 11.675318 5.531696 11 6 0 1.478417 12.094219 4.228387 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372936 7.095173 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295552 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088963 6.423718 10.051641 22 6 0 0.858302 5.861494 10.892577 23 6 0 2.036640 5.325512 10.352122 24 6 0 2.254645 5.360303 8.967729 25 6 0 1.298009 5.921763 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025188 28 6 0 1.340239 9.811713 0.731408 29 6 0 0.380232 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018651 11.706875 6.015552 33 1 0 0.832300 12.479283 3.452399 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120625 36 1 0 -2.739347 7.102445 8.975454 37 1 0 -0.985497 6.858452 10.482490 38 1 0 0.698662 5.841882 11.965735 39 1 0 3.168181 4.945499 8.554067 40 1 0 1.458373 5.944511 7.063045 41 1 0 1.968579 8.716736 2.471415 42 1 0 0.527763 10.969069 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971806 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491635 6.482792 3.646401 47 1 0 -2.267364 6.486078 3.597056 48 1 0 -1.343681 7.408172 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494759 2.820821 0.000000 6 N 5.900380 5.172101 6.070822 3.049360 1.349025 7 N 7.599711 5.296342 5.338192 4.397082 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042050 8.930289 10.058119 10 C 7.183433 5.820905 5.936113 3.981188 2.079912 11 C 6.562086 3.992310 5.022230 3.733603 1.345459 12 C 4.052521 3.007925 5.791905 2.422980 1.441441 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864743 18 C 2.542175 6.307126 8.760774 4.033849 5.280169 19 C 8.185550 11.506147 12.151089 7.896966 9.060641 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664030 10.771536 6.005359 6.943305 22 C 6.076017 9.885447 11.550577 6.884256 7.844883 23 C 6.760731 10.151467 11.126322 6.686702 7.898272 24 C 6.290504 9.250268 9.836086 5.538531 7.058401 25 C 4.973170 7.935840 8.919436 4.408860 6.047636 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972916 6.895239 6.558648 4.701456 3.121802 33 H 6.741799 3.376793 4.812254 4.220654 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783301 37 H 4.427795 8.671770 11.301102 6.508259 7.186862 38 H 6.778391 10.746520 12.590824 7.903381 8.684931 39 H 7.116038 9.694864 9.675328 5.733502 7.398539 40 H 4.910515 7.321680 7.927389 3.573678 5.574368 41 H 6.562864 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116281 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840517 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540795 2.597672 5.136548 47 H 3.519799 4.382469 6.628259 3.930017 5.937656 48 H 4.645538 3.479585 4.927685 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118584 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609530 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880655 5.952211 17 C 5.970711 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298702 1.376074 6.856899 6.481155 19 C 8.123494 10.249062 6.472281 1.163106 8.961511 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428007 8.687570 3.724284 4.831489 7.607518 22 C 7.140817 9.393387 4.867666 3.508739 8.206799 23 C 7.074989 9.270478 5.075587 2.592414 8.036625 24 C 6.278104 8.416239 4.238683 3.510313 7.233352 25 C 5.461850 7.628931 2.857962 4.833287 6.554375 26 C 3.973122 4.237705 4.397290 11.261236 4.555878 27 C 4.306021 4.256418 5.162085 11.415142 4.607960 28 C 5.374665 4.788530 6.517170 12.725476 5.426383 29 C 6.075602 5.274464 7.189313 13.820895 6.123895 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096890 12.160643 3.145877 34 H 3.215206 4.952791 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878405 3.348575 7.721184 8.143057 37 H 6.789295 9.014119 4.065518 5.637404 8.000830 38 H 7.960744 10.200295 5.828467 3.488161 8.997980 39 H 6.553334 8.563011 4.881171 3.491554 7.378259 40 H 5.082757 7.125025 2.510180 5.649857 6.142196 41 H 4.087118 4.311841 4.908375 10.601508 4.392283 42 H 7.013995 5.981907 8.265831 14.819537 6.933734 43 H 6.649469 5.951439 7.426411 14.619586 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136074 3.755719 46 H 5.583563 6.837735 2.961507 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542278 7.678919 48 H 6.031908 6.810615 4.159308 11.274602 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157764 4.731227 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255330 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296234 5.227620 4.916969 5.465816 21 C 8.277774 6.320282 6.464043 6.130405 6.765718 22 C 9.145646 7.396415 7.525146 7.324774 7.873889 23 C 9.144788 7.595420 7.558362 7.516197 7.905334 24 C 8.271005 6.769356 6.535611 6.570655 6.833219 25 C 7.307391 5.578876 5.286464 5.210647 5.525591 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689367 28 C 4.178252 4.690024 3.804088 4.784902 4.700327 29 C 4.499370 5.047044 4.346427 5.135895 5.141436 30 C 4.216908 4.365984 3.844299 4.425989 4.669975 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077251 5.684888 5.841257 4.953400 5.698800 37 H 8.520442 6.464968 6.754700 6.299428 7.054220 38 H 9.978291 8.251530 8.485349 8.259160 8.860081 39 H 8.524730 7.239030 6.883378 7.046535 7.167071 40 H 6.771603 5.112241 4.579753 4.582271 4.737701 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227000 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217686 5.717797 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517752 7.879991 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994671 8.745348 7.059652 33 H 5.679145 7.568702 7.151862 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025994 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834809 10.572074 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085518 4.956764 9.801682 6.065375 45 H 2.553871 3.867059 3.481349 8.045469 4.411937 46 H 2.756371 4.800563 4.171947 8.521952 5.053756 47 H 2.703928 4.534199 4.422471 9.434044 5.598217 48 H 3.435145 5.727669 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970774 9.003456 8.954983 7.855411 6.654593 27 C 8.633053 9.528047 9.278423 8.067621 6.997957 28 C 10.019374 10.912646 10.638098 9.406815 8.363930 29 C 10.783226 11.777598 11.630051 10.452843 9.326688 30 C 10.267799 11.365238 11.381501 10.296986 9.078123 31 C 8.911553 10.035385 10.113936 9.080415 7.826877 32 H 7.815001 8.242673 7.965927 7.218451 6.735276 33 H 9.003810 9.957513 10.011646 9.117116 8.071567 34 H 5.037903 5.927019 5.773602 4.665952 3.477676 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961088 8.579661 7.317757 6.351721 42 H 11.861961 12.843972 12.667136 11.470248 10.367510 43 H 11.001596 12.151896 12.251216 11.212015 9.959662 44 H 7.011044 8.165873 8.486418 7.727042 6.498572 45 H 5.330997 6.429734 6.739303 6.040898 4.859004 46 H 6.418156 7.396987 7.259351 6.092501 4.865219 47 H 6.812561 7.961440 8.093349 7.110560 5.799016 48 H 7.820031 8.912543 8.891824 7.767228 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009742 7.080825 33 H 3.016672 3.475641 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273415 9.077515 10.450569 11.100060 10.459733 38 H 9.979004 10.546919 11.932363 12.768437 12.311772 39 H 8.082419 8.108524 9.392306 10.531096 10.517897 40 H 5.845052 6.076031 7.420164 8.429829 8.270190 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948040 4.905856 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826253 8.696684 8.495363 5.183615 5.218130 37 H 9.080007 8.276607 9.182609 5.566842 6.814243 38 H 10.967344 8.990280 10.795825 6.949295 8.936972 39 H 9.379730 7.272108 9.393682 4.964593 8.061615 40 H 7.076918 6.391956 7.492128 2.708624 5.603835 41 H 3.371056 5.069974 4.050953 3.173845 4.530289 42 H 3.392062 7.770667 4.605270 6.933632 6.069756 43 H 2.137511 7.887323 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325226 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738256 10.000980 7.256717 5.387821 42 H 11.086178 12.184604 13.839212 11.506479 9.451135 43 H 9.709743 11.110086 13.067572 11.484919 9.192094 44 H 5.972009 7.013463 8.967369 8.253108 6.073597 45 H 4.766363 5.423522 7.242256 6.626378 4.570999 46 H 5.816785 6.864192 8.428457 6.312108 3.970609 47 H 5.434137 7.013633 8.902084 7.516016 5.117372 48 H 6.732835 8.113102 9.909843 8.021466 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396382 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757625583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213741686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 5.09D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000334 -0.000003247 -0.000002088 2 9 -0.000000511 -0.000001513 -0.000000913 3 9 0.000002386 0.000003112 0.000001498 4 8 0.000000691 0.000000891 0.000000438 5 7 -0.000002119 0.000000785 0.000001177 6 7 -0.000002444 0.000001436 0.000001520 7 7 -0.000002963 0.000002417 0.000002296 8 7 0.000000416 -0.000001035 -0.000000785 9 7 -0.000000041 0.000001661 0.000001155 10 6 -0.000002905 0.000002412 0.000002395 11 6 -0.000002541 0.000001208 0.000001350 12 6 -0.000001414 -0.000000203 0.000000171 13 6 0.000000096 -0.000000164 -0.000000079 14 6 0.000000895 -0.000001217 -0.000001136 15 6 0.000002451 -0.000001132 -0.000001403 16 6 0.000000452 -0.000001804 -0.000001171 17 6 -0.000000385 -0.000002906 -0.000001789 18 6 -0.000000041 -0.000001579 -0.000001106 19 6 -0.000000046 0.000001140 0.000000777 20 6 -0.000000097 -0.000000883 -0.000000692 21 6 -0.000000865 -0.000001446 -0.000000657 22 6 -0.000000979 -0.000000709 -0.000000249 23 6 0.000000018 0.000000388 0.000000301 24 6 0.000000740 0.000000955 0.000000414 25 6 0.000000746 0.000000297 -0.000000041 26 6 0.000000655 0.000000332 0.000000060 27 6 0.000001280 0.000001528 0.000000761 28 6 0.000001689 0.000001999 0.000000802 29 6 0.000001303 0.000001225 0.000000527 30 6 0.000000572 0.000000044 -0.000000067 31 6 0.000000342 -0.000000372 -0.000000427 32 1 -0.000003178 0.000003184 0.000002950 33 1 -0.000002332 0.000000913 0.000001197 34 1 0.000000571 0.000000530 0.000000110 35 1 0.000000444 -0.000002038 -0.000001449 36 1 -0.000000876 -0.000003541 -0.000002170 37 1 -0.000001520 -0.000002345 -0.000001164 38 1 -0.000001502 -0.000001148 -0.000000381 39 1 0.000001377 0.000001874 0.000000894 40 1 0.000001371 0.000000658 0.000000129 41 1 0.000001634 0.000002131 0.000001038 42 1 0.000001621 0.000001596 0.000000661 43 1 0.000000305 -0.000000568 -0.000000441 44 1 -0.000001907 -0.000001078 -0.000000147 45 1 -0.000001819 -0.000000726 -0.000000059 46 1 0.000002949 -0.000000333 -0.000000943 47 1 0.000002969 -0.000001908 -0.000002012 48 1 0.000002844 -0.000000824 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 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 0.000000038 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= -1.23D-11 DEPred=-1.13D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.05402361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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-0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.105075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102094 6 7 0 2.097040 10.862112 5.947820 7 7 0 2.723936 12.460357 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531692 11 6 0 1.478431 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967736 25 6 0 1.298027 5.921803 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015550 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975453 37 1 0 -0.985534 6.858380 10.482487 38 1 0 0.698627 5.841814 11.965730 39 1 0 3.168216 4.945572 8.554077 40 1 0 1.458407 5.944579 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172102 6.070834 3.049362 1.349025 7 N 7.599721 5.296342 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058118 10 C 7.183442 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992309 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771550 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538520 7.058374 25 C 4.973173 7.935831 8.919422 4.408845 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972923 6.895240 6.558662 4.701455 3.121802 33 H 6.741811 3.376792 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301127 6.508285 7.186918 38 H 6.778389 10.746541 12.590845 7.903402 8.684973 39 H 7.116041 9.694847 9.675304 5.733479 7.398491 40 H 4.910520 7.321660 7.927360 3.573644 5.574310 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840519 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249057 6.472282 1.163106 8.961506 20 C 5.543228 7.773826 2.454793 5.390106 6.759357 21 C 6.428041 8.687605 3.724288 4.831489 7.607554 22 C 7.140846 9.393417 4.867669 3.508739 8.206830 23 C 7.074988 9.270475 5.075589 2.592414 8.036622 24 C 6.278071 8.416202 4.238681 3.510313 7.233313 25 C 5.461815 7.628893 2.857959 4.833288 6.554335 26 C 3.973126 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332416 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160640 3.145877 34 H 3.215207 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833183 8.878418 3.348575 7.721187 8.143069 37 H 6.789354 9.014181 4.065526 5.637403 8.000893 38 H 7.960791 10.200345 5.828472 3.488161 8.998031 39 H 6.553276 8.562945 4.881167 3.491555 7.378192 40 H 5.082689 7.124954 2.510173 5.649857 6.142122 41 H 4.087127 4.311840 4.908374 10.601511 4.392289 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649473 5.951442 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145674 7.396436 7.525160 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520501 6.465013 6.754728 6.299437 7.054214 38 H 9.978336 8.251562 8.485369 8.259167 8.860077 39 H 8.524675 7.238997 6.883358 7.046531 7.167082 40 H 6.771541 5.112198 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745342 7.059653 33 H 5.679146 7.568714 7.151867 11.172789 7.997381 34 H 2.424749 4.144302 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954986 7.855401 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783241 11.777612 11.630054 10.452832 9.326676 30 C 10.267815 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815037 8.242705 7.965923 7.218408 6.735234 33 H 9.003841 9.957539 10.011645 9.117087 8.071537 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251219 11.212005 9.959652 44 H 7.011068 8.165893 8.486418 7.727023 6.498552 45 H 5.331025 6.429755 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961430 8.093349 7.110571 5.799027 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219956 7.009753 7.080832 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450595 11.100087 10.459760 38 H 9.979024 10.546939 11.932384 12.768459 12.311794 39 H 8.082398 8.108501 9.392283 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696695 8.495377 5.183618 5.218129 37 H 9.080034 8.276672 9.182665 5.566866 6.814253 38 H 10.967365 8.990334 10.795868 6.949314 8.936979 39 H 9.379711 7.272033 9.393631 4.964574 8.061609 40 H 7.076895 6.391879 7.492071 2.708589 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605265 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297025 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256692 5.387789 42 H 11.086179 12.184631 13.839234 11.506456 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192072 44 H 5.972019 7.013506 8.967399 8.253077 6.073559 45 H 4.766375 5.423571 7.242289 6.626343 4.570954 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013613 8.902068 7.516034 5.117397 48 H 6.732830 8.113100 9.909842 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755043855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211160073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000139 -0.000003312 -0.000002150 2 9 -0.000000416 -0.000001553 -0.000000901 3 9 0.000002371 0.000003132 0.000001489 4 8 0.000000721 0.000000834 0.000000361 5 7 -0.000002260 0.000000755 0.000000864 6 7 -0.000002292 0.000001477 0.000001731 7 7 -0.000003001 0.000002271 0.000002374 8 7 0.000000499 -0.000000983 -0.000000792 9 7 -0.000000094 0.000001719 0.000001101 10 6 -0.000002840 0.000002514 0.000002217 11 6 -0.000002305 0.000001458 0.000001596 12 6 -0.000001602 -0.000000541 0.000000082 13 6 0.000000241 -0.000000048 -0.000000129 14 6 0.000000800 -0.000001384 -0.000001019 15 6 0.000002534 -0.000001042 -0.000001295 16 6 0.000000247 -0.000001659 -0.000001387 17 6 -0.000000507 -0.000002825 -0.000001830 18 6 -0.000000088 -0.000001674 -0.000000928 19 6 0.000000146 0.000000981 0.000000943 20 6 -0.000000039 -0.000000942 -0.000000521 21 6 -0.000000884 -0.000001367 -0.000000830 22 6 -0.000000906 -0.000000711 -0.000000269 23 6 -0.000000200 0.000000516 0.000000251 24 6 0.000000753 0.000000934 0.000000314 25 6 0.000000685 0.000000259 0.000000025 26 6 0.000000574 0.000000369 0.000000110 27 6 0.000001408 0.000001562 0.000000624 28 6 0.000001666 0.000001944 0.000000974 29 6 0.000001361 0.000001242 0.000000471 30 6 0.000000637 0.000000049 -0.000000180 31 6 0.000000155 -0.000000353 -0.000000207 32 1 -0.000003237 0.000003190 0.000002909 33 1 -0.000002379 0.000000877 0.000001192 34 1 0.000000587 0.000000469 0.000000272 35 1 0.000000401 -0.000002005 -0.000001458 36 1 -0.000000783 -0.000003566 -0.000002176 37 1 -0.000001499 -0.000002290 -0.000001167 38 1 -0.000001471 -0.000001120 -0.000000352 39 1 0.000001380 0.000001817 0.000000907 40 1 0.000001353 0.000000637 0.000000065 41 1 0.000001611 0.000002150 0.000001017 42 1 0.000001602 0.000001601 0.000000673 43 1 0.000000287 -0.000000561 -0.000000457 44 1 -0.000001948 -0.000001003 -0.000000280 45 1 -0.000001829 -0.000000720 0.000000027 46 1 0.000002913 -0.000000344 -0.000000964 47 1 0.000002942 -0.000001936 -0.000002028 48 1 0.000002847 -0.000000821 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001479 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 0.000000049 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= 5.00D-12 DEPred=-1.11D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.42019680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 0.00000 0.00000 -0.00000 -0.00000 -3.05189 D13 0.09652 -0.00000 0.00000 -0.00000 -0.00000 0.09651 D14 -1.56541 -0.00000 0.00000 0.00001 0.00001 -1.56540 D15 2.57799 0.00000 0.00000 0.00001 0.00001 2.57800 D16 0.52830 0.00000 0.00000 0.00001 0.00001 0.52831 D17 1.46562 0.00000 0.00000 0.00001 0.00001 1.46563 D18 -0.67416 0.00000 0.00000 0.00001 0.00001 -0.67415 D19 -2.72385 0.00000 0.00000 0.00001 0.00001 -2.72384 D20 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D21 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D22 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D24 0.00752 -0.00000 0.00000 -0.00000 -0.00000 0.00752 D25 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D26 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D27 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D28 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D29 -3.13843 0.00000 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0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.529894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700013 2 9 0 -2.025400 10.793228 2.825092 3 9 0 2.451679 9.492868 0.044071 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086016 11.149279 5.102097 6 7 0 2.097034 10.862113 5.947818 7 7 0 2.723916 12.460374 4.473074 8 7 0 -0.528070 7.361679 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675321 5.531694 11 6 0 1.478413 12.094222 4.228387 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317734 4.367624 15 6 0 -1.372934 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201394 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113351 6.455740 8.663742 21 6 0 -0.088960 6.423724 10.051641 22 6 0 0.858305 5.861499 10.892578 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254641 5.360295 8.967727 25 6 0 1.298005 5.921755 8.135584 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196462 9.331183 2.025189 28 6 0 1.340241 9.811715 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018648 11.706879 6.015550 33 1 0 0.832295 12.479285 3.452400 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950288 4.120624 36 1 0 -2.739345 7.102448 8.975455 37 1 0 -0.985490 6.858464 10.482491 38 1 0 0.698668 5.841893 11.965736 39 1 0 3.168174 4.945484 8.554065 40 1 0 1.458367 5.944498 7.063044 41 1 0 1.968581 8.716738 2.471416 42 1 0 0.527765 10.969070 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058741 4.865904 45 1 0 -0.284885 10.075108 6.172403 46 1 0 -0.491633 6.482791 3.646402 47 1 0 -2.267362 6.486076 3.597055 48 1 0 -1.343679 7.408170 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886195 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409634 3.872006 5.494757 2.820821 0.000000 6 N 5.900379 5.172101 6.070819 3.049360 1.349025 7 N 7.599709 5.296341 5.338190 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042049 8.930290 10.058122 10 C 7.183432 5.820904 5.936110 3.981188 2.079912 11 C 6.562083 3.992309 5.022230 3.733605 1.345459 12 C 4.052518 3.007925 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900366 2.440818 3.830927 15 C 3.744955 3.805656 5.650542 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864741 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692534 5.971658 21 C 4.701472 8.664028 10.771534 6.005357 6.943301 22 C 6.076017 9.885445 11.550574 6.884254 7.844880 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836088 5.538533 7.058408 25 C 4.973169 7.935842 8.919439 4.408862 6.047643 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577839 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921909 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634040 32 H 7.972914 6.895238 6.558644 4.701457 3.121802 33 H 6.741796 3.376792 4.812255 4.220656 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208227 10.603323 6.008385 6.783298 37 H 4.427796 8.671766 11.301098 6.508254 7.186854 38 H 6.778391 10.746518 12.590820 7.903378 8.684926 39 H 7.116038 9.694867 9.675332 5.733506 7.398550 40 H 4.910514 7.321683 7.927394 3.573685 5.574379 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116278 2.312026 6.117376 3.363946 2.073312 45 H 3.467043 3.840518 6.736782 2.723480 2.044203 46 H 4.223236 4.648318 5.540797 2.597672 5.136549 47 H 3.519802 4.382468 6.628260 3.930017 5.937656 48 H 4.645539 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054775 11.118589 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804891 0.000000 11 C 2.203912 1.321067 5.609531 11.213239 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701330 6.828678 3.158155 10.330156 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986564 2.304866 7.760595 7.291191 18 C 5.179644 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249067 6.472281 1.163106 8.961516 20 C 5.543226 7.773826 2.454793 5.390105 6.759357 21 C 6.428003 8.687567 3.724283 4.831489 7.607515 22 C 7.140814 9.393384 4.867666 3.508739 8.206797 23 C 7.074992 9.270482 5.075587 2.592414 8.036629 24 C 6.278112 8.416249 4.238683 3.510313 7.233362 25 C 5.461858 7.628940 2.857963 4.833288 6.554385 26 C 3.973120 4.237704 4.397291 11.261237 4.555877 27 C 4.306019 4.256418 5.162085 11.415142 4.607957 28 C 5.374662 4.788528 6.517170 12.725476 5.426379 29 C 6.075599 5.274462 7.189314 13.820895 6.123892 30 C 5.844857 5.255013 6.664907 13.702741 6.084057 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492931 1.081520 33 H 3.231397 2.149503 6.096891 12.160646 3.145877 34 H 3.215207 4.952793 1.886204 8.089020 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833171 8.878402 3.348575 7.721184 8.143056 37 H 6.789286 9.014110 4.065517 5.637405 8.000821 38 H 7.960739 10.200289 5.828467 3.488161 8.997974 39 H 6.553347 8.563026 4.881171 3.491554 7.378275 40 H 5.082771 7.125040 2.510181 5.649858 6.142211 41 H 4.087115 4.311841 4.908376 10.601508 4.392281 42 H 7.013992 5.981904 8.265831 14.819537 6.933730 43 H 6.649467 5.951436 7.426411 14.619587 6.870470 44 H 3.259907 3.972061 4.056101 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837736 2.961505 9.584243 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159307 11.274600 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157762 4.731225 4.782357 3.914766 4.693080 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255333 8.881938 8.854905 8.891193 9.230865 20 C 7.302619 5.296234 5.227619 4.916968 5.465816 21 C 8.277770 6.320278 6.464040 6.130404 6.765718 22 C 9.145643 7.396412 7.525144 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271012 6.769360 6.535613 6.570655 6.833217 25 C 7.307398 5.578880 5.286466 5.210648 5.525589 26 C 3.187489 2.502482 1.520228 2.534756 3.002506 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141438 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092198 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332346 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077248 5.684885 5.841256 4.953400 5.698801 37 H 8.520433 6.464960 6.754696 6.299426 7.054221 38 H 9.978285 8.251525 8.485346 8.259159 8.860081 39 H 8.524742 7.239037 6.883382 7.046536 7.167068 40 H 6.771616 5.112249 4.579758 4.582271 4.737698 41 H 3.838569 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092042 5.430716 6.189911 6.113295 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972012 4.410615 3.771937 2.451386 2.424002 23 C 6.314824 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574168 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745354 7.059655 33 H 5.679145 7.568699 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824644 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594613 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365424 5.085515 4.956762 9.801683 6.065374 45 H 2.553871 3.867057 3.481348 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703929 4.534201 4.422471 9.434043 5.598217 48 H 3.435145 5.727670 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970772 9.003454 8.954983 7.855413 6.654596 27 C 8.633050 9.528045 9.278423 8.067623 6.997959 28 C 10.019372 10.912644 10.638097 9.406817 8.363933 29 C 10.783224 11.777596 11.630051 10.452845 9.326691 30 C 10.267797 11.365236 11.381501 10.296988 9.078125 31 C 8.911551 10.035383 10.113936 9.080417 7.826879 32 H 7.814998 8.242671 7.965932 7.218462 6.735287 33 H 9.003805 9.957510 10.011649 9.117123 8.071573 34 H 5.037900 5.927017 5.773602 4.665954 3.477678 35 H 6.797525 8.063911 8.384375 7.524872 6.151458 36 H 2.939964 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391197 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182371 8.961086 8.579661 7.317759 6.351724 42 H 11.861959 12.843970 12.667136 11.470250 10.367512 43 H 11.001594 12.151894 12.251216 11.212017 9.959664 44 H 7.011040 8.165870 8.486418 7.727045 6.498576 45 H 5.330993 6.429730 6.739304 6.040902 4.859008 46 H 6.418156 7.396986 7.259349 6.092497 4.865216 47 H 6.812563 7.961441 8.093348 7.110557 5.799013 48 H 7.820031 8.912542 8.891823 7.767226 6.490854 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434303 6.219940 7.009739 7.080823 33 H 3.016673 3.475643 3.844181 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273411 9.077511 10.450565 11.100056 10.459728 38 H 9.979000 10.546915 11.932359 12.768434 12.311769 39 H 8.082423 8.108528 9.392310 10.531100 10.517900 40 H 5.845057 6.076036 7.420169 8.429833 8.270194 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898437 4.950038 4.022315 45 H 3.452969 4.466228 5.684612 6.107063 5.411055 46 H 3.330424 3.686642 4.789016 5.494772 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948042 4.905858 0.000000 35 H 2.820244 7.100361 4.729303 3.486572 0.000000 36 H 7.826253 8.696683 8.495359 5.183614 5.218130 37 H 9.080003 8.276598 9.182600 5.566838 6.814241 38 H 10.967341 8.990274 10.795820 6.949292 8.936972 39 H 9.379734 7.272126 9.393693 4.964597 8.061616 40 H 7.076922 6.391973 7.492139 2.708630 5.603836 41 H 3.371056 5.069971 4.050955 3.173845 4.530289 42 H 3.392062 7.770663 4.605270 6.933632 6.069757 43 H 2.137511 7.887321 3.957580 6.553601 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051993 46 H 4.262060 7.297026 6.143969 2.625828 3.063587 47 H 4.436294 8.521727 6.748878 3.875791 2.519324 48 H 3.083328 7.767552 5.618463 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325229 0.000000 38 H 4.727655 2.463701 0.000000 39 H 6.303082 4.962988 4.305985 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738251 10.000976 7.256721 5.387827 42 H 11.086177 12.184600 13.839209 11.506482 9.451139 43 H 9.709742 11.110082 13.067569 11.484922 9.192098 44 H 5.972006 7.013456 8.967364 8.253114 6.073603 45 H 4.766360 5.423514 7.242251 6.626385 4.571007 46 H 5.816786 6.864193 8.428457 6.312104 3.970605 47 H 5.434140 7.013636 8.902086 7.516012 5.117367 48 H 6.732836 8.113102 9.909843 8.021464 5.636972 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540989 7.162561 6.063693 1.773792 0.000000 46 H 3.524736 6.459291 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192654 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757533568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213649634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000028 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1323 702. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000391 -0.000003230 -0.000002089 2 9 -0.000000508 -0.000001513 -0.000000912 3 9 0.000002392 0.000003109 0.000001493 4 8 0.000000684 0.000000891 0.000000459 5 7 -0.000002059 0.000000784 0.000001221 6 7 -0.000002499 0.000001469 0.000001462 7 7 -0.000002926 0.000002471 0.000002265 8 7 0.000000388 -0.000001035 -0.000000761 9 7 -0.000000030 0.000001653 0.000001165 10 6 -0.000002914 0.000002346 0.000002454 11 6 -0.000002635 0.000001144 0.000001344 12 6 -0.000001379 -0.000000154 0.000000178 13 6 0.000000084 -0.000000158 -0.000000086 14 6 0.000000901 -0.000001201 -0.000001156 15 6 0.000002449 -0.000001143 -0.000001414 16 6 0.000000514 -0.000001841 -0.000001117 17 6 -0.000000361 -0.000002916 -0.000001781 18 6 -0.000000002 -0.000001567 -0.000001187 19 6 -0.000000172 0.000001217 0.000000668 20 6 -0.000000090 -0.000000884 -0.000000699 21 6 -0.000000842 -0.000001463 -0.000000658 22 6 -0.000000907 -0.000000747 -0.000000266 23 6 0.000000045 0.000000374 0.000000306 24 6 0.000000733 0.000000952 0.000000506 25 6 0.000000747 0.000000299 -0.000000020 26 6 0.000000655 0.000000330 0.000000047 27 6 0.000001252 0.000001529 0.000000788 28 6 0.000001699 0.000001997 0.000000794 29 6 0.000001294 0.000001229 0.000000526 30 6 0.000000558 0.000000044 -0.000000049 31 6 0.000000371 -0.000000390 -0.000000433 32 1 -0.000003156 0.000003189 0.000002956 33 1 -0.000002326 0.000000924 0.000001192 34 1 0.000000574 0.000000533 0.000000091 35 1 0.000000444 -0.000002040 -0.000001449 36 1 -0.000000895 -0.000003539 -0.000002158 37 1 -0.000001529 -0.000002349 -0.000001158 38 1 -0.000001504 -0.000001151 -0.000000398 39 1 0.000001361 0.000001888 0.000000900 40 1 0.000001374 0.000000659 0.000000142 41 1 0.000001633 0.000002132 0.000001035 42 1 0.000001623 0.000001597 0.000000655 43 1 0.000000307 -0.000000567 -0.000000442 44 1 -0.000001901 -0.000001088 -0.000000134 45 1 -0.000001814 -0.000000723 -0.000000084 46 1 0.000002946 -0.000000329 -0.000000942 47 1 0.000002969 -0.000001908 -0.000002010 48 1 0.000002843 -0.000000824 -0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000049 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= 4.55D-12 DEPred=-1.53D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.75783806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 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-0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.716640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102094 6 7 0 2.097040 10.862113 5.947821 7 7 0 2.723937 12.460356 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228376 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861454 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254666 5.360348 8.967736 25 6 0 1.298029 5.921806 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832319 12.479271 3.452384 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985536 6.858375 10.482487 38 1 0 0.698625 5.841809 11.965730 39 1 0 3.168219 4.945577 8.554077 40 1 0 1.458410 5.944584 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527754 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 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6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005377 6.943339 22 C 6.076017 9.885461 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058372 25 C 4.973173 7.935830 8.919421 4.408844 6.047605 26 C 5.252982 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895241 6.558664 4.701455 3.121802 33 H 6.741812 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671800 11.301129 6.508287 7.186922 38 H 6.778389 10.746542 12.590847 7.903403 8.684976 39 H 7.116041 9.694846 9.675303 5.733478 7.398488 40 H 4.910521 7.321659 7.927358 3.573642 5.574306 41 H 6.562863 4.515394 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117383 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540782 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249057 6.472283 1.163106 8.961506 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428043 8.687607 3.724288 4.831489 7.607556 22 C 7.140848 9.393418 4.867669 3.508739 8.206832 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278068 8.416199 4.238681 3.510314 7.233310 25 C 5.461812 7.628890 2.857959 4.833288 6.554332 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306032 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084067 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833183 8.878418 3.348575 7.721188 8.143069 37 H 6.789358 9.014185 4.065526 5.637403 8.000897 38 H 7.960794 10.200348 5.828472 3.488161 8.998034 39 H 6.553273 8.562941 4.881167 3.491555 7.378187 40 H 5.082685 7.124949 2.510173 5.649857 6.142117 41 H 4.087129 4.311839 4.908374 10.601511 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916969 5.465817 21 C 8.277809 6.320310 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324779 7.873887 23 C 9.144787 7.595422 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833228 25 C 7.307356 5.578853 5.286450 5.210644 5.525600 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520504 6.465016 6.754729 6.299438 7.054214 38 H 9.978339 8.251565 8.485371 8.259167 8.860077 39 H 8.524671 7.238995 6.883357 7.046531 7.167083 40 H 6.771536 5.112195 4.579723 4.582264 4.737717 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745341 7.059652 33 H 5.679146 7.568714 7.151868 11.172789 7.997381 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521959 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855400 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363916 29 C 10.783242 11.777613 11.630054 10.452831 9.326675 30 C 10.267816 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815039 8.242706 7.965922 7.218404 6.735231 33 H 9.003843 9.957541 10.011645 9.117085 8.071535 34 H 5.037919 5.927033 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961103 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667139 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165894 8.486419 7.727022 6.498551 45 H 5.331026 6.429757 6.739304 6.040876 4.858979 46 H 6.418154 7.396987 7.259357 6.092513 4.865231 47 H 6.812547 7.961429 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219957 7.009754 7.080834 33 H 3.016663 3.475630 3.844171 3.842937 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077543 10.450597 11.100088 10.459762 38 H 9.979026 10.546941 11.932386 12.768460 12.311795 39 H 8.082397 8.108500 9.392282 10.531073 10.517875 40 H 5.845024 6.075999 7.420135 8.429801 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696695 8.495378 5.183618 5.218129 37 H 9.080036 8.276675 9.182669 5.566868 6.814254 38 H 10.967366 8.990337 10.795871 6.949315 8.936979 39 H 9.379710 7.272028 9.393628 4.964573 8.061609 40 H 7.076893 6.391873 7.492067 2.708587 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748871 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738282 10.001002 7.256691 5.387787 42 H 11.086179 12.184633 13.839236 11.506455 9.451107 43 H 9.709747 11.110115 13.067595 11.484899 9.192071 44 H 5.972019 7.013509 8.967401 8.253075 6.073556 45 H 4.766376 5.423574 7.242292 6.626341 4.570951 46 H 5.816782 6.864187 8.428455 6.312125 3.970631 47 H 5.434126 7.013611 8.902067 7.516035 5.117398 48 H 6.732829 8.113100 9.909842 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919119 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754894183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211010408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000030 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2431 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000176 -0.000003300 -0.000002181 2 9 -0.000000385 -0.000001559 -0.000000918 3 9 0.000002383 0.000003129 0.000001475 4 8 0.000000703 0.000000834 0.000000352 5 7 -0.000002149 0.000000768 0.000000878 6 7 -0.000002354 0.000001522 0.000001636 7 7 -0.000002946 0.000002361 0.000002282 8 7 0.000000408 -0.000000972 -0.000000727 9 7 -0.000000067 0.000001706 0.000001124 10 6 -0.000002866 0.000002410 0.000002341 11 6 -0.000002428 0.000001377 0.000001659 12 6 -0.000001600 -0.000000542 0.000000084 13 6 0.000000274 0.000000002 -0.000000146 14 6 0.000000772 -0.000001409 -0.000001012 15 6 0.000002554 -0.000001034 -0.000001285 16 6 0.000000335 -0.000001676 -0.000001367 17 6 -0.000000478 -0.000002841 -0.000001802 18 6 -0.000000029 -0.000001659 -0.000001032 19 6 0.000000016 0.000001054 0.000000827 20 6 -0.000000050 -0.000000946 -0.000000520 21 6 -0.000000865 -0.000001374 -0.000000816 22 6 -0.000000813 -0.000000757 -0.000000291 23 6 -0.000000176 0.000000503 0.000000294 24 6 0.000000737 0.000000938 0.000000379 25 6 0.000000707 0.000000238 0.000000047 26 6 0.000000571 0.000000373 0.000000110 27 6 0.000001401 0.000001564 0.000000632 28 6 0.000001663 0.000001928 0.000001008 29 6 0.000001361 0.000001253 0.000000449 30 6 0.000000630 0.000000051 -0.000000175 31 6 0.000000134 -0.000000359 -0.000000160 32 1 -0.000003213 0.000003210 0.000002899 33 1 -0.000002359 0.000000880 0.000001190 34 1 0.000000590 0.000000465 0.000000284 35 1 0.000000395 -0.000002002 -0.000001459 36 1 -0.000000789 -0.000003576 -0.000002161 37 1 -0.000001521 -0.000002291 -0.000001167 38 1 -0.000001487 -0.000001126 -0.000000380 39 1 0.000001362 0.000001841 0.000000909 40 1 0.000001352 0.000000653 0.000000065 41 1 0.000001608 0.000002154 0.000001008 42 1 0.000001601 0.000001601 0.000000670 43 1 0.000000287 -0.000000559 -0.000000461 44 1 -0.000001943 -0.000001010 -0.000000288 45 1 -0.000001833 -0.000000714 0.000000018 46 1 0.000002901 -0.000000341 -0.000000968 47 1 0.000002936 -0.000001942 -0.000002030 48 1 0.000002846 -0.000000823 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000036 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= 1.14D-11 DEPred=-1.72D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.27052708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000019 0.000004 NO Predicted change in Energy=-7.609234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825094 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097036 10.862112 5.947820 7 7 0 2.723924 12.460367 4.473071 8 7 0 -0.528069 7.361682 6.474254 9 7 0 3.815123 4.275752 11.919162 10 6 0 3.051920 11.675317 5.531694 11 6 0 1.478420 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088968 6.423708 10.051640 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254649 5.360314 8.967731 25 6 0 1.298013 5.921773 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196459 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832304 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985506 6.858434 10.482489 38 1 0 0.698653 5.841865 11.965734 39 1 0 3.168190 4.945517 8.554070 40 1 0 1.458382 5.944528 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267365 6.486080 3.597057 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058119 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562089 3.992309 5.022230 3.733601 1.345459 12 C 4.052523 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744952 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946846 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701472 8.664033 10.771540 6.005363 6.943313 22 C 6.076017 9.885450 11.550581 6.884260 7.844890 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058395 25 C 4.973171 7.935838 8.919433 4.408856 6.047630 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558652 4.701456 3.121802 33 H 6.741802 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783304 37 H 4.427795 8.671777 11.301109 6.508265 7.186877 38 H 6.778390 10.746525 12.590830 7.903387 8.684942 39 H 7.116039 9.694860 9.675323 5.733496 7.398528 40 H 4.910516 7.321675 7.927382 3.573670 5.574354 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937656 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609529 11.213236 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701331 6.828676 3.158156 10.330159 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249063 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428016 8.687580 3.724285 4.831489 7.607528 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074990 9.270478 5.075588 2.592414 8.036625 24 C 6.278096 8.416231 4.238682 3.510313 7.233343 25 C 5.461842 7.628922 2.857961 4.833288 6.554366 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374668 4.788531 6.517170 12.725477 5.426385 29 C 6.075604 5.274465 7.189313 13.820897 6.123898 30 C 5.844860 5.255015 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878408 3.348575 7.721185 8.143061 37 H 6.789310 9.014135 4.065520 5.637404 8.000846 38 H 7.960757 10.200308 5.828468 3.488161 8.997994 39 H 6.553320 8.562996 4.881170 3.491554 7.378244 40 H 5.082740 7.125008 2.510178 5.649857 6.142178 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013998 5.981909 8.265830 14.819539 6.933736 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296235 5.227620 4.916969 5.465816 21 C 8.277783 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396420 7.525150 7.324776 7.873888 23 C 9.144789 7.595420 7.558363 7.516197 7.905335 24 C 8.270997 6.769351 6.535609 6.570654 6.833221 25 C 7.307383 5.578871 5.286461 5.210647 5.525593 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684890 5.841258 4.953399 5.698798 37 H 8.520457 6.464979 6.754707 6.299430 7.054218 38 H 9.978303 8.251538 8.485354 8.259162 8.860080 39 H 8.524717 7.239022 6.883373 7.046534 7.167074 40 H 6.771588 5.112230 4.579746 4.582269 4.737705 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085520 4.956765 9.801682 6.065375 45 H 2.553872 3.867062 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053757 47 H 2.703927 4.534196 4.422470 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855409 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912650 10.638099 9.406812 8.363927 29 C 10.783230 11.777601 11.630052 10.452840 9.326686 30 C 10.267803 11.365242 11.381502 10.296984 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815011 8.242682 7.965928 7.218441 6.735267 33 H 9.003818 9.957520 10.011647 9.117109 8.071560 34 H 5.037907 5.927022 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524871 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579662 7.317755 6.351718 42 H 11.861965 12.843976 12.667137 11.470246 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959660 44 H 7.011050 8.165878 8.486418 7.727037 6.498567 45 H 5.331004 6.429739 6.739303 6.040893 4.858998 46 H 6.418156 7.396987 7.259352 6.092503 4.865221 47 H 6.812558 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434309 6.219948 7.009745 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450575 11.100066 10.459739 38 H 9.979009 10.546924 11.932368 12.768443 12.311778 39 H 8.082414 8.108519 9.392301 10.531091 10.517892 40 H 5.845046 6.076024 7.420158 8.429823 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495366 5.183616 5.218130 37 H 9.080013 8.276624 9.182623 5.566848 6.814245 38 H 10.967349 8.990295 10.795837 6.949300 8.936974 39 H 9.379726 7.272091 9.393670 4.964588 8.061613 40 H 7.076912 6.391937 7.492114 2.708615 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770670 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738262 10.000985 7.256711 5.387813 42 H 11.086178 12.184611 13.839218 11.506474 9.451128 43 H 9.709744 11.110093 13.067577 11.484914 9.192089 44 H 5.972012 7.013474 8.967377 8.253101 6.073587 45 H 4.766366 5.423534 7.242265 6.626369 4.570988 46 H 5.816784 6.864191 8.428457 6.312112 3.970614 47 H 5.434134 7.013628 8.902080 7.516021 5.117378 48 H 6.732834 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756661069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212777207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1355 726. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000299 -0.000003271 -0.000002068 2 9 -0.000000521 -0.000001511 -0.000000905 3 9 0.000002378 0.000003118 0.000001498 4 8 0.000000682 0.000000877 0.000000419 5 7 -0.000002160 0.000000719 0.000001173 6 7 -0.000002422 0.000001448 0.000001523 7 7 -0.000002921 0.000002378 0.000002361 8 7 0.000000461 -0.000001025 -0.000000847 9 7 -0.000000075 0.000001686 0.000001124 10 6 -0.000002907 0.000002457 0.000002338 11 6 -0.000002494 0.000001257 0.000001387 12 6 -0.000001434 -0.000000255 0.000000176 13 6 0.000000142 -0.000000146 -0.000000075 14 6 0.000000881 -0.000001253 -0.000001124 15 6 0.000002470 -0.000001106 -0.000001379 16 6 0.000000448 -0.000001785 -0.000001183 17 6 -0.000000509 -0.000002877 -0.000001776 18 6 -0.000000062 -0.000001563 -0.000001133 19 6 -0.000000105 0.000001168 0.000000723 20 6 -0.000000063 -0.000000912 -0.000000612 21 6 -0.000000883 -0.000001435 -0.000000641 22 6 -0.000000873 -0.000000762 -0.000000291 23 6 0.000000025 0.000000385 0.000000326 24 6 0.000000753 0.000000942 0.000000522 25 6 0.000000777 0.000000278 -0.000000060 26 6 0.000000627 0.000000348 0.000000080 27 6 0.000001298 0.000001535 0.000000738 28 6 0.000001693 0.000001993 0.000000813 29 6 0.000001291 0.000001234 0.000000533 30 6 0.000000592 0.000000037 -0.000000084 31 6 0.000000357 -0.000000375 -0.000000428 32 1 -0.000003201 0.000003182 0.000002938 33 1 -0.000002368 0.000000916 0.000001161 34 1 0.000000566 0.000000534 0.000000128 35 1 0.000000435 -0.000002035 -0.000001449 36 1 -0.000000855 -0.000003547 -0.000002171 37 1 -0.000001518 -0.000002334 -0.000001171 38 1 -0.000001504 -0.000001139 -0.000000386 39 1 0.000001363 0.000001873 0.000000892 40 1 0.000001361 0.000000660 0.000000108 41 1 0.000001635 0.000002131 0.000001040 42 1 0.000001619 0.000001595 0.000000665 43 1 0.000000306 -0.000000569 -0.000000443 44 1 -0.000001912 -0.000001059 -0.000000173 45 1 -0.000001820 -0.000000715 -0.000000048 46 1 0.000002941 -0.000000334 -0.000000946 47 1 0.000002962 -0.000001916 -0.000002016 48 1 0.000002844 -0.000000826 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001480 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 0.000000031 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -2.96D-11 DEPred=-7.61D-12 R= 3.88D+00 Trust test= 3.88D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.79578799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 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-0.01108 D11 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00000 -0.00000 -1.56541 D15 2.57799 0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D29 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000017 0.000004 NO Predicted change in Energy=-6.039994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478431 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858283 5.861457 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967735 25 6 0 1.298027 5.921803 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015551 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985533 6.858381 10.482487 38 1 0 0.698628 5.841815 11.965731 39 1 0 3.168216 4.945572 8.554077 40 1 0 1.458407 5.944579 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070834 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183442 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538520 7.058374 25 C 4.973173 7.935831 8.919422 4.408845 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895241 6.558663 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301127 6.508285 7.186917 38 H 6.778389 10.746540 12.590845 7.903401 8.684972 39 H 7.116041 9.694847 9.675304 5.733480 7.398491 40 H 4.910520 7.321660 7.927360 3.573644 5.574310 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382471 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123491 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428040 8.687604 3.724288 4.831489 7.607552 22 C 7.140845 9.393415 4.867669 3.508739 8.206828 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278070 8.416201 4.238681 3.510313 7.233312 25 C 5.461814 7.628892 2.857959 4.833288 6.554335 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878418 3.348575 7.721188 8.143068 37 H 6.789353 9.014180 4.065525 5.637403 8.000891 38 H 7.960790 10.200343 5.828472 3.488161 8.998029 39 H 6.553276 8.562945 4.881167 3.491555 7.378191 40 H 5.082689 7.124954 2.510173 5.649857 6.142122 41 H 4.087128 4.311839 4.908374 10.601510 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255326 8.881938 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270972 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520499 6.465012 6.754727 6.299437 7.054215 38 H 9.978335 8.251562 8.485369 8.259167 8.860077 39 H 8.524674 7.238997 6.883358 7.046531 7.167082 40 H 6.771541 5.112198 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481355 8.045469 4.411941 46 H 2.756371 4.800560 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598215 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855400 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242703 7.965921 7.218406 6.735233 33 H 9.003840 9.957538 10.011645 9.117087 8.071536 34 H 5.037918 5.927031 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251218 11.212005 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844171 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932384 12.768458 12.311793 39 H 8.082399 8.108501 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429803 8.270166 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495377 5.183618 5.218129 37 H 9.080034 8.276669 9.182664 5.566866 6.814253 38 H 10.967365 8.990332 10.795867 6.949313 8.936979 39 H 9.379711 7.272032 9.393631 4.964574 8.061609 40 H 7.076895 6.391878 7.492071 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256692 5.387789 42 H 11.086179 12.184631 13.839234 11.506457 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972020 7.013506 8.967399 8.253077 6.073559 45 H 4.766375 5.423570 7.242289 6.626343 4.570955 46 H 5.816781 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013614 8.902069 7.516035 5.117397 48 H 6.732830 8.113100 9.909843 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755134004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211250222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3605 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2586 2494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000190 -0.000003296 -0.000002161 2 9 -0.000000419 -0.000001551 -0.000000903 3 9 0.000002380 0.000003128 0.000001484 4 8 0.000000700 0.000000836 0.000000375 5 7 -0.000002152 0.000000748 0.000000933 6 7 -0.000002373 0.000001507 0.000001638 7 7 -0.000002957 0.000002340 0.000002333 8 7 0.000000449 -0.000000978 -0.000000766 9 7 -0.000000029 0.000001678 0.000001159 10 6 -0.000002852 0.000002441 0.000002298 11 6 -0.000002441 0.000001382 0.000001584 12 6 -0.000001562 -0.000000468 0.000000102 13 6 0.000000233 -0.000000057 -0.000000135 14 6 0.000000804 -0.000001366 -0.000001038 15 6 0.000002528 -0.000001051 -0.000001306 16 6 0.000000318 -0.000001695 -0.000001330 17 6 -0.000000487 -0.000002833 -0.000001818 18 6 -0.000000047 -0.000001660 -0.000001015 19 6 -0.000000184 0.000001183 0.000000653 20 6 -0.000000042 -0.000000938 -0.000000545 21 6 -0.000000867 -0.000001388 -0.000000750 22 6 -0.000000730 -0.000000797 -0.000000327 23 6 -0.000000070 0.000000440 0.000000349 24 6 0.000000726 0.000000929 0.000000522 25 6 0.000000750 0.000000231 0.000000020 26 6 0.000000576 0.000000369 0.000000099 27 6 0.000001380 0.000001561 0.000000653 28 6 0.000001674 0.000001942 0.000000967 29 6 0.000001353 0.000001247 0.000000468 30 6 0.000000618 0.000000051 -0.000000156 31 6 0.000000191 -0.000000373 -0.000000220 32 1 -0.000003210 0.000003198 0.000002915 33 1 -0.000002363 0.000000884 0.000001192 34 1 0.000000594 0.000000476 0.000000250 35 1 0.000000406 -0.000002008 -0.000001458 36 1 -0.000000799 -0.000003568 -0.000002159 37 1 -0.000001521 -0.000002286 -0.000001172 38 1 -0.000001497 -0.000001109 -0.000000400 39 1 0.000001334 0.000001847 0.000000895 40 1 0.000001343 0.000000645 0.000000071 41 1 0.000001611 0.000002151 0.000001014 42 1 0.000001606 0.000001601 0.000000667 43 1 0.000000288 -0.000000560 -0.000000457 44 1 -0.000001941 -0.000001020 -0.000000266 45 1 -0.000001831 -0.000000712 0.000000001 46 1 0.000002913 -0.000000340 -0.000000963 47 1 0.000002946 -0.000001934 -0.000002028 48 1 0.000002846 -0.000000823 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.59D-11 DEPred=-6.04D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.74774896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.948816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979340 6.700013 2 9 0 -2.025400 10.793231 2.825093 3 9 0 2.451675 9.492864 0.044069 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149278 5.102097 6 7 0 2.097035 10.862112 5.947820 7 7 0 2.723921 12.460369 4.473074 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815123 4.275751 11.919160 10 6 0 3.051918 11.675318 5.531696 11 6 0 1.478417 12.094219 4.228386 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372936 7.095174 3.442897 16 6 0 -1.517967 7.870657 5.795367 17 6 0 -2.201395 7.295552 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423717 10.051641 22 6 0 0.858301 5.861492 10.892577 23 6 0 2.036640 5.325512 10.352122 24 6 0 2.254645 5.360305 8.967729 25 6 0 1.298009 5.921764 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025188 28 6 0 1.340238 9.811713 0.731408 29 6 0 0.380232 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706875 6.015552 33 1 0 0.832300 12.479282 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120625 36 1 0 -2.739347 7.102445 8.975454 37 1 0 -0.985498 6.858450 10.482490 38 1 0 0.698661 5.841879 11.965735 39 1 0 3.168182 4.945501 8.554067 40 1 0 1.458374 5.944513 7.063046 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527763 10.969068 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 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6.296607 9.523715 4.946846 5.864743 18 C 2.542175 6.307126 8.760774 4.033849 5.280169 19 C 8.185550 11.506147 12.151089 7.896966 9.060641 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664031 10.771537 6.005360 6.943306 22 C 6.076017 9.885447 11.550577 6.884256 7.844884 23 C 6.760731 10.151467 11.126322 6.686702 7.898273 24 C 6.290504 9.250267 9.836085 5.538531 7.058401 25 C 4.973170 7.935840 8.919436 4.408859 6.047636 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895239 6.558649 4.701456 3.121802 33 H 6.741799 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008385 6.783301 37 H 4.427795 8.671771 11.301103 6.508260 7.186864 38 H 6.778391 10.746521 12.590824 7.903382 8.684933 39 H 7.116038 9.694863 9.675328 5.733501 7.398538 40 H 4.910515 7.321679 7.927388 3.573677 5.574366 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116281 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840517 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540794 2.597672 5.136548 47 H 3.519799 4.382469 6.628258 3.930017 5.937656 48 H 4.645538 3.479585 4.927684 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118584 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609530 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271241 4.338221 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970711 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298702 1.376074 6.856899 6.481155 19 C 8.123495 10.249062 6.472281 1.163106 8.961511 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428008 8.687572 3.724284 4.831489 7.607520 22 C 7.140818 9.393388 4.867666 3.508739 8.206800 23 C 7.074989 9.270478 5.075587 2.592414 8.036625 24 C 6.278103 8.416238 4.238683 3.510313 7.233351 25 C 5.461849 7.628930 2.857962 4.833287 6.554374 26 C 3.973122 4.237705 4.397290 11.261236 4.555878 27 C 4.306022 4.256418 5.162085 11.415142 4.607960 28 C 5.374666 4.788530 6.517170 12.725476 5.426383 29 C 6.075602 5.274464 7.189313 13.820895 6.123896 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096890 12.160643 3.145877 34 H 3.215206 4.952790 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878405 3.348575 7.721184 8.143057 37 H 6.789297 9.014121 4.065519 5.637404 8.000832 38 H 7.960746 10.200297 5.828467 3.488161 8.997982 39 H 6.553332 8.563009 4.881171 3.491554 7.378257 40 H 5.082755 7.125023 2.510179 5.649857 6.142193 41 H 4.087118 4.311841 4.908375 10.601508 4.392283 42 H 7.013995 5.981907 8.265831 14.819537 6.933734 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755718 46 H 5.583563 6.837734 2.961507 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542278 7.678919 48 H 6.031909 6.810615 4.159308 11.274602 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157764 4.731227 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255330 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277776 6.320283 6.464043 6.130405 6.765717 22 C 9.145647 7.396416 7.525147 7.324775 7.873889 23 C 9.144788 7.595420 7.558362 7.516197 7.905334 24 C 8.271004 6.769355 6.535611 6.570655 6.833219 25 C 7.307390 5.578875 5.286464 5.210647 5.525592 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557046 2.528891 3.632023 3.689367 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135895 5.141436 30 C 4.216907 4.365985 3.844299 4.425989 4.669974 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520444 6.464969 6.754701 6.299428 7.054219 38 H 9.978293 8.251531 8.485350 8.259160 8.860080 39 H 8.524728 7.239029 6.883377 7.046535 7.167071 40 H 6.771601 5.112239 4.579752 4.582270 4.737701 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113294 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879991 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739375 7.894303 6.994671 8.745348 7.059652 33 H 5.679145 7.568702 7.151862 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085518 4.956764 9.801682 6.065375 45 H 2.553872 3.867059 3.481349 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521951 5.053756 47 H 2.703928 4.534199 4.422471 9.434044 5.598217 48 H 3.435145 5.727669 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003456 8.954984 7.855411 6.654593 27 C 8.633053 9.528047 9.278423 8.067620 6.997956 28 C 10.019375 10.912647 10.638098 9.406814 8.363930 29 C 10.783227 11.777598 11.630051 10.452842 9.326688 30 C 10.267799 11.365239 11.381501 10.296986 9.078123 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815002 8.242674 7.965927 7.218449 6.735275 33 H 9.003811 9.957514 10.011647 9.117115 8.071566 34 H 5.037903 5.927019 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961089 8.579661 7.317757 6.351721 42 H 11.861962 12.843972 12.667136 11.470248 10.367510 43 H 11.001597 12.151897 12.251216 11.212015 9.959662 44 H 7.011045 8.165874 8.486418 7.727041 6.498572 45 H 5.330998 6.429735 6.739303 6.040898 4.859003 46 H 6.418156 7.396986 7.259351 6.092501 4.865219 47 H 6.812561 7.961440 8.093349 7.110560 5.799016 48 H 7.820031 8.912542 8.891824 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434306 6.219945 7.009743 7.080826 33 H 3.016672 3.475641 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273416 9.077516 10.450570 11.100061 10.459734 38 H 9.979004 10.546919 11.932363 12.768438 12.311773 39 H 8.082418 8.108523 9.392305 10.531095 10.517896 40 H 5.845051 6.076030 7.420163 8.429828 8.270189 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948040 4.905856 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696684 8.495363 5.183615 5.218130 37 H 9.080008 8.276609 9.182611 5.566843 6.814243 38 H 10.967345 8.990282 10.795827 6.949296 8.936973 39 H 9.379730 7.272106 9.393681 4.964592 8.061615 40 H 7.076917 6.391953 7.492126 2.708623 5.603835 41 H 3.371056 5.069974 4.050953 3.173844 4.530289 42 H 3.392062 7.770668 4.605270 6.933632 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325226 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738256 10.000980 7.256716 5.387820 42 H 11.086178 12.184605 13.839213 11.506478 9.451134 43 H 9.709743 11.110087 13.067573 11.484918 9.192094 44 H 5.972010 7.013465 8.967370 8.253108 6.073596 45 H 4.766363 5.423524 7.242257 6.626377 4.570998 46 H 5.816785 6.864192 8.428457 6.312108 3.970610 47 H 5.434137 7.013632 8.902083 7.516016 5.117373 48 H 6.732835 8.113102 9.909843 8.021466 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757531152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213647257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2615 482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000331 -0.000003250 -0.000002090 2 9 -0.000000507 -0.000001514 -0.000000912 3 9 0.000002385 0.000003113 0.000001497 4 8 0.000000690 0.000000888 0.000000436 5 7 -0.000002117 0.000000776 0.000001170 6 7 -0.000002446 0.000001443 0.000001520 7 7 -0.000002958 0.000002416 0.000002298 8 7 0.000000418 -0.000001034 -0.000000780 9 7 -0.000000041 0.000001662 0.000001154 10 6 -0.000002903 0.000002411 0.000002391 11 6 -0.000002540 0.000001216 0.000001362 12 6 -0.000001418 -0.000000212 0.000000169 13 6 0.000000103 -0.000000160 -0.000000081 14 6 0.000000892 -0.000001222 -0.000001134 15 6 0.000002454 -0.000001130 -0.000001399 16 6 0.000000449 -0.000001800 -0.000001176 17 6 -0.000000387 -0.000002904 -0.000001790 18 6 -0.000000042 -0.000001581 -0.000001106 19 6 -0.000000047 0.000001139 0.000000776 20 6 -0.000000095 -0.000000886 -0.000000684 21 6 -0.000000866 -0.000001443 -0.000000664 22 6 -0.000000973 -0.000000711 -0.000000252 23 6 0.000000013 0.000000391 0.000000302 24 6 0.000000741 0.000000954 0.000000415 25 6 0.000000743 0.000000297 -0.000000039 26 6 0.000000651 0.000000335 0.000000061 27 6 0.000001283 0.000001530 0.000000757 28 6 0.000001691 0.000001996 0.000000808 29 6 0.000001304 0.000001226 0.000000524 30 6 0.000000573 0.000000045 -0.000000071 31 6 0.000000339 -0.000000374 -0.000000418 32 1 -0.000003179 0.000003185 0.000002948 33 1 -0.000002334 0.000000912 0.000001195 34 1 0.000000572 0.000000529 0.000000115 35 1 0.000000442 -0.000002036 -0.000001449 36 1 -0.000000872 -0.000003542 -0.000002170 37 1 -0.000001520 -0.000002344 -0.000001165 38 1 -0.000001501 -0.000001147 -0.000000381 39 1 0.000001377 0.000001873 0.000000894 40 1 0.000001370 0.000000658 0.000000127 41 1 0.000001633 0.000002132 0.000001037 42 1 0.000001621 0.000001596 0.000000661 43 1 0.000000305 -0.000000567 -0.000000442 44 1 -0.000001908 -0.000001076 -0.000000153 45 1 -0.000001820 -0.000000724 -0.000000057 46 1 0.000002948 -0.000000333 -0.000000943 47 1 0.000002968 -0.000001910 -0.000002012 48 1 0.000002844 -0.000000823 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000036 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.05D-11 DEPred=-9.95D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.70766899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000022 0.000004 NO Predicted change in Energy=-9.804820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102094 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723935 12.460357 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478431 12.094210 4.228377 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858283 5.861457 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360344 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706867 6.015551 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985533 6.858382 10.482487 38 1 0 0.698628 5.841815 11.965731 39 1 0 3.168215 4.945571 8.554076 40 1 0 1.458407 5.944578 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343692 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886203 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172102 6.070834 3.049362 1.349025 7 N 7.599720 5.296342 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058118 10 C 7.183441 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992309 5.022229 3.733594 1.345459 12 C 4.052530 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836074 5.538520 7.058375 25 C 4.973173 7.935831 8.919422 4.408846 6.047608 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972922 6.895240 6.558662 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783312 37 H 4.427794 8.671797 11.301127 6.508285 7.186917 38 H 6.778389 10.746540 12.590845 7.903401 8.684972 39 H 7.116041 9.694847 9.675305 5.733480 7.398492 40 H 4.910520 7.321660 7.927360 3.573645 5.574311 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249057 6.472282 1.163106 8.961506 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428040 8.687604 3.724288 4.831489 7.607553 22 C 7.140845 9.393416 4.867669 3.508739 8.206829 23 C 7.074988 9.270474 5.075589 2.592414 8.036622 24 C 6.278071 8.416202 4.238681 3.510313 7.233313 25 C 5.461815 7.628893 2.857959 4.833288 6.554336 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833183 8.878417 3.348575 7.721187 8.143068 37 H 6.789353 9.014180 4.065525 5.637403 8.000891 38 H 7.960790 10.200343 5.828471 3.488161 8.998030 39 H 6.553278 8.562947 4.881167 3.491555 7.378193 40 H 5.082691 7.124956 2.510173 5.649857 6.142124 41 H 4.087128 4.311840 4.908374 10.601511 4.392289 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230870 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905338 24 C 8.270974 6.769337 6.535601 6.570653 6.833227 25 C 7.307359 5.578855 5.286452 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520499 6.465012 6.754727 6.299437 7.054214 38 H 9.978335 8.251562 8.485369 8.259167 8.860077 39 H 8.524676 7.238998 6.883358 7.046531 7.167082 40 H 6.771542 5.112199 4.579726 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745342 7.059652 33 H 5.679146 7.568713 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152364 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867070 3.481355 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783241 11.777611 11.630054 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815036 8.242704 7.965923 7.218408 6.735235 33 H 9.003840 9.957539 10.011645 9.117088 8.071537 34 H 5.037918 5.927031 5.773605 4.665942 3.477663 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251219 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259356 6.092512 4.865230 47 H 6.812549 7.961430 8.093349 7.110570 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844171 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932384 12.768458 12.311793 39 H 8.082399 8.108502 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080034 8.276670 9.182664 5.566866 6.814253 38 H 10.967364 8.990332 10.795867 6.949313 8.936979 39 H 9.379712 7.272035 9.393632 4.964574 8.061609 40 H 7.076895 6.391880 7.492072 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605265 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297025 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256693 5.387790 42 H 11.086179 12.184631 13.839234 11.506457 9.451110 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972019 7.013505 8.967399 8.253078 6.073560 45 H 4.766375 5.423570 7.242289 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312123 3.970629 47 H 5.434126 7.013613 8.902069 7.516034 5.117396 48 H 6.732830 8.113100 9.909842 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192647 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755145331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211261545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000146 -0.000003310 -0.000002150 2 9 -0.000000420 -0.000001551 -0.000000902 3 9 0.000002371 0.000003132 0.000001489 4 8 0.000000718 0.000000834 0.000000361 5 7 -0.000002253 0.000000754 0.000000874 6 7 -0.000002297 0.000001475 0.000001720 7 7 -0.000002998 0.000002276 0.000002372 8 7 0.000000491 -0.000000981 -0.000000795 9 7 -0.000000094 0.000001719 0.000001101 10 6 -0.000002843 0.000002511 0.000002225 11 6 -0.000002315 0.000001451 0.000001590 12 6 -0.000001597 -0.000000530 0.000000087 13 6 0.000000238 -0.000000052 -0.000000127 14 6 0.000000801 -0.000001380 -0.000001021 15 6 0.000002533 -0.000001044 -0.000001297 16 6 0.000000261 -0.000001664 -0.000001377 17 6 -0.000000509 -0.000002827 -0.000001826 18 6 -0.000000082 -0.000001669 -0.000000942 19 6 0.000000138 0.000000987 0.000000936 20 6 -0.000000039 -0.000000942 -0.000000525 21 6 -0.000000884 -0.000001370 -0.000000821 22 6 -0.000000902 -0.000000714 -0.000000269 23 6 -0.000000194 0.000000513 0.000000252 24 6 0.000000752 0.000000935 0.000000322 25 6 0.000000690 0.000000258 0.000000022 26 6 0.000000575 0.000000370 0.000000110 27 6 0.000001405 0.000001561 0.000000628 28 6 0.000001667 0.000001945 0.000000968 29 6 0.000001358 0.000001242 0.000000474 30 6 0.000000636 0.000000049 -0.000000177 31 6 0.000000162 -0.000000354 -0.000000215 32 1 -0.000003235 0.000003190 0.000002910 33 1 -0.000002378 0.000000878 0.000001191 34 1 0.000000587 0.000000472 0.000000268 35 1 0.000000403 -0.000002006 -0.000001457 36 1 -0.000000786 -0.000003566 -0.000002174 37 1 -0.000001502 -0.000002291 -0.000001167 38 1 -0.000001473 -0.000001121 -0.000000354 39 1 0.000001378 0.000001819 0.000000907 40 1 0.000001353 0.000000638 0.000000066 41 1 0.000001612 0.000002150 0.000001017 42 1 0.000001603 0.000001601 0.000000673 43 1 0.000000288 -0.000000561 -0.000000456 44 1 -0.000001946 -0.000001005 -0.000000277 45 1 -0.000001829 -0.000000718 0.000000024 46 1 0.000002913 -0.000000343 -0.000000964 47 1 0.000002943 -0.000001936 -0.000002028 48 1 0.000002847 -0.000000821 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001479 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 0.000000046 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= -5.46D-12 DEPred=-9.80D-12 R= 5.57D-01 Trust test= 5.57D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.91216360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.360304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700014 2 9 0 -2.025400 10.793229 2.825092 3 9 0 2.451678 9.492867 0.044071 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086016 11.149279 5.102097 6 7 0 2.097034 10.862113 5.947819 7 7 0 2.723917 12.460373 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675321 5.531695 11 6 0 1.478414 12.094221 4.228387 12 6 0 -0.145753 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088960 6.423723 10.051641 22 6 0 0.858304 5.861498 10.892577 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254642 5.360297 8.967728 25 6 0 1.298006 5.921757 8.135584 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196461 9.331183 2.025189 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706878 6.015551 33 1 0 0.832296 12.479284 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950288 4.120624 36 1 0 -2.739346 7.102448 8.975455 37 1 0 -0.985492 6.858461 10.482491 38 1 0 0.698667 5.841890 11.965736 39 1 0 3.168176 4.945488 8.554066 40 1 0 1.458368 5.944501 7.063044 41 1 0 1.968581 8.716737 2.471416 42 1 0 0.527765 10.969070 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058742 4.865904 45 1 0 -0.284885 10.075109 6.172403 46 1 0 -0.491633 6.482792 3.646402 47 1 0 -2.267362 6.486077 3.597055 48 1 0 -1.343679 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494757 2.820821 0.000000 6 N 5.900379 5.172101 6.070819 3.049360 1.349025 7 N 7.599709 5.296341 5.338190 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042049 8.930290 10.058122 10 C 7.183432 5.820904 5.936110 3.981188 2.079912 11 C 6.562084 3.992309 5.022229 3.733604 1.345459 12 C 4.052519 3.007925 5.791904 2.422980 1.441442 13 C 4.016759 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650542 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664028 10.771534 6.005357 6.943302 22 C 6.076017 9.885446 11.550575 6.884254 7.844881 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836087 5.538533 7.058407 25 C 4.973170 7.935842 8.919438 4.408862 6.047642 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972914 6.895238 6.558644 4.701457 3.121802 33 H 6.741796 3.376792 4.812254 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242251 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783299 37 H 4.427795 8.671768 11.301099 6.508255 7.186856 38 H 6.778391 10.746519 12.590821 7.903379 8.684927 39 H 7.116038 9.694867 9.675331 5.733505 7.398548 40 H 4.910515 7.321683 7.927392 3.573683 5.574377 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116278 2.312026 6.117377 3.363946 2.073312 45 H 3.467044 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136549 47 H 3.519801 4.382468 6.628260 3.930017 5.937656 48 H 4.645539 3.479585 4.927686 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406965 6.369993 0.000000 9 N 9.054775 11.118589 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609531 11.213239 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158155 10.330156 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970710 7.986564 2.304866 7.760595 7.291191 18 C 5.179644 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249067 6.472281 1.163106 8.961516 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428004 8.687568 3.724283 4.831489 7.607516 22 C 7.140815 9.393386 4.867666 3.508739 8.206798 23 C 7.074992 9.270481 5.075587 2.592414 8.036629 24 C 6.278111 8.416247 4.238683 3.510313 7.233360 25 C 5.461857 7.628938 2.857962 4.833288 6.554383 26 C 3.973121 4.237704 4.397291 11.261237 4.555877 27 C 4.306019 4.256418 5.162085 11.415142 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426380 29 C 6.075600 5.274462 7.189314 13.820896 6.123893 30 C 5.844857 5.255013 6.664907 13.702741 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215207 4.952792 1.886204 8.089020 4.320771 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833172 8.878403 3.348575 7.721184 8.143056 37 H 6.789289 9.014112 4.065517 5.637405 8.000824 38 H 7.960741 10.200291 5.828467 3.488161 8.997977 39 H 6.553344 8.563023 4.881171 3.491554 7.378272 40 H 5.082768 7.125036 2.510180 5.649858 6.142208 41 H 4.087116 4.311841 4.908376 10.601508 4.392281 42 H 7.013993 5.981905 8.265831 14.819537 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056102 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837735 2.961506 9.584243 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159308 11.274600 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157762 4.731225 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255333 8.881938 8.854905 8.891193 9.230865 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277772 6.320279 6.464041 6.130404 6.765718 22 C 9.145645 7.396413 7.525145 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271011 6.769359 6.535613 6.570655 6.833217 25 C 7.307397 5.578879 5.286466 5.210647 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332346 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077249 5.684885 5.841256 4.953400 5.698801 37 H 8.520436 6.464962 6.754697 6.299427 7.054220 38 H 9.978287 8.251526 8.485347 8.259160 8.860081 39 H 8.524739 7.239036 6.883381 7.046536 7.167069 40 H 6.771613 5.112247 4.579757 4.582271 4.737698 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113295 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745354 7.059655 33 H 5.679145 7.568700 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824645 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848276 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826081 44 H 3.365425 5.085516 4.956763 9.801683 6.065374 45 H 2.553871 3.867057 3.481348 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703928 4.534201 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970772 9.003454 8.954983 7.855413 6.654595 27 C 8.633051 9.528045 9.278423 8.067622 6.997959 28 C 10.019372 10.912645 10.638097 9.406816 8.363932 29 C 10.783224 11.777596 11.630051 10.452844 9.326690 30 C 10.267797 11.365237 11.381501 10.296987 9.078125 31 C 8.911551 10.035384 10.113936 9.080417 7.826878 32 H 7.814999 8.242672 7.965932 7.218460 6.735285 33 H 9.003807 9.957511 10.011649 9.117121 8.071572 34 H 5.037901 5.927017 5.773602 4.665953 3.477678 35 H 6.797525 8.063911 8.384375 7.524872 6.151458 36 H 2.939964 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877818 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961087 8.579661 7.317759 6.351723 42 H 11.861959 12.843970 12.667136 11.470249 10.367512 43 H 11.001595 12.151895 12.251216 11.212017 9.959664 44 H 7.011041 8.165871 8.486418 7.727044 6.498575 45 H 5.330994 6.429731 6.739304 6.040901 4.859007 46 H 6.418156 7.396986 7.259349 6.092498 4.865216 47 H 6.812562 7.961441 8.093348 7.110557 5.799013 48 H 7.820031 8.912542 8.891823 7.767226 6.490854 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219941 7.009739 7.080823 33 H 3.016673 3.475642 3.844181 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273412 9.077512 10.450566 11.100057 10.459730 38 H 9.979001 10.546916 11.932360 12.768434 12.311770 39 H 8.082422 8.108527 9.392309 10.531099 10.517899 40 H 5.845056 6.076034 7.420168 8.429832 8.270193 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686642 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905858 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696683 8.495360 5.183614 5.218130 37 H 9.080004 8.276601 9.182603 5.566839 6.814242 38 H 10.967342 8.990277 10.795822 6.949293 8.936972 39 H 9.379733 7.272123 9.393691 4.964596 8.061615 40 H 7.076921 6.391969 7.492137 2.708628 5.603835 41 H 3.371056 5.069972 4.050955 3.173845 4.530289 42 H 3.392062 7.770663 4.605270 6.933632 6.069757 43 H 2.137511 7.887321 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143969 2.625828 3.063587 47 H 4.436294 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767552 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738252 10.000977 7.256720 5.387825 42 H 11.086177 12.184601 13.839210 11.506481 9.451138 43 H 9.709743 11.110083 13.067570 11.484922 9.192097 44 H 5.972007 7.013458 8.967365 8.253113 6.073602 45 H 4.766360 5.423516 7.242253 6.626383 4.571005 46 H 5.816786 6.864192 8.428457 6.312105 3.970605 47 H 5.434139 7.013635 8.902085 7.516012 5.117368 48 H 6.732836 8.113102 9.909843 8.021464 5.636972 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459291 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757442184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213558255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3278 3014. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000384 -0.000003233 -0.000002090 2 9 -0.000000505 -0.000001514 -0.000000911 3 9 0.000002391 0.000003109 0.000001493 4 8 0.000000684 0.000000889 0.000000456 5 7 -0.000002061 0.000000778 0.000001210 6 7 -0.000002495 0.000001472 0.000001469 7 7 -0.000002926 0.000002466 0.000002268 8 7 0.000000394 -0.000001035 -0.000000756 9 7 -0.000000030 0.000001653 0.000001165 10 6 -0.000002912 0.000002349 0.000002447 11 6 -0.000002628 0.000001155 0.000001355 12 6 -0.000001385 -0.000000165 0.000000176 13 6 0.000000090 -0.000000155 -0.000000087 14 6 0.000000899 -0.000001206 -0.000001153 15 6 0.000002452 -0.000001140 -0.000001410 16 6 0.000000503 -0.000001834 -0.000001128 17 6 -0.000000362 -0.000002914 -0.000001783 18 6 -0.000000007 -0.000001570 -0.000001177 19 6 -0.000000168 0.000001213 0.000000671 20 6 -0.000000089 -0.000000886 -0.000000692 21 6 -0.000000843 -0.000001459 -0.000000666 22 6 -0.000000906 -0.000000746 -0.000000267 23 6 0.000000040 0.000000377 0.000000307 24 6 0.000000734 0.000000951 0.000000502 25 6 0.000000744 0.000000299 -0.000000018 26 6 0.000000653 0.000000332 0.000000048 27 6 0.000001256 0.000001530 0.000000782 28 6 0.000001699 0.000001994 0.000000801 29 6 0.000001296 0.000001229 0.000000524 30 6 0.000000560 0.000000045 -0.000000053 31 6 0.000000364 -0.000000390 -0.000000424 32 1 -0.000003159 0.000003189 0.000002955 33 1 -0.000002328 0.000000922 0.000001191 34 1 0.000000574 0.000000532 0.000000098 35 1 0.000000443 -0.000002039 -0.000001450 36 1 -0.000000890 -0.000003539 -0.000002160 37 1 -0.000001528 -0.000002347 -0.000001159 38 1 -0.000001503 -0.000001150 -0.000000397 39 1 0.000001362 0.000001886 0.000000900 40 1 0.000001374 0.000000659 0.000000140 41 1 0.000001632 0.000002133 0.000001034 42 1 0.000001623 0.000001597 0.000000655 43 1 0.000000306 -0.000000567 -0.000000443 44 1 -0.000001903 -0.000001086 -0.000000139 45 1 -0.000001815 -0.000000723 -0.000000080 46 1 0.000002945 -0.000000330 -0.000000942 47 1 0.000002968 -0.000001909 -0.000002011 48 1 0.000002843 -0.000000824 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000046 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.50D-11 DEPred=-1.36D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.23241354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.528494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102094 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723937 12.460356 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423678 10.051639 22 6 0 0.858281 5.861455 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360347 8.967736 25 6 0 1.298028 5.921805 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985535 6.858377 10.482487 38 1 0 0.698626 5.841811 11.965730 39 1 0 3.168218 4.945575 8.554077 40 1 0 1.458409 5.944582 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070836 3.049362 1.349025 7 N 7.599721 5.296342 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930293 10.058118 10 C 7.183441 5.820906 5.936126 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884271 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845134 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701455 3.121802 33 H 6.741811 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671799 11.301128 6.508286 7.186920 38 H 6.778389 10.746541 12.590846 7.903403 8.684975 39 H 7.116041 9.694846 9.675304 5.733479 7.398489 40 H 4.910520 7.321659 7.927359 3.573643 5.574307 41 H 6.562863 4.515394 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927678 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271244 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249057 6.472283 1.163106 8.961506 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428042 8.687606 3.724288 4.831489 7.607555 22 C 7.140847 9.393417 4.867669 3.508739 8.206831 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278069 8.416199 4.238681 3.510314 7.233311 25 C 5.461813 7.628891 2.857959 4.833288 6.554333 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702744 6.084067 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833183 8.878417 3.348575 7.721188 8.143068 37 H 6.789356 9.014184 4.065526 5.637403 8.000895 38 H 7.960793 10.200347 5.828472 3.488161 8.998033 39 H 6.553274 8.562942 4.881167 3.491555 7.378189 40 H 5.082686 7.124951 2.510173 5.649857 6.142119 41 H 4.087129 4.311839 4.908374 10.601511 4.392290 42 H 7.014006 5.981913 8.265830 14.819540 6.933745 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916969 5.465817 21 C 8.277808 6.320309 6.464060 6.130410 6.765715 22 C 9.145675 7.396437 7.525161 7.324779 7.873887 23 C 9.144787 7.595422 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833227 25 C 7.307356 5.578854 5.286451 5.210644 5.525600 26 C 3.187484 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520503 6.465014 6.754729 6.299438 7.054214 38 H 9.978338 8.251564 8.485370 8.259167 8.860077 39 H 8.524672 7.238996 6.883357 7.046531 7.167083 40 H 6.771538 5.112196 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976493 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994674 8.745341 7.059652 33 H 5.679146 7.568714 7.151868 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363917 29 C 10.783242 11.777612 11.630054 10.452831 9.326676 30 C 10.267815 11.365253 11.381504 10.296976 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815038 8.242705 7.965922 7.218405 6.735231 33 H 9.003842 9.957540 10.011645 9.117086 8.071535 34 H 5.037919 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667139 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165894 8.486419 7.727023 6.498552 45 H 5.331026 6.429756 6.739304 6.040877 4.858979 46 H 6.418154 7.396987 7.259357 6.092512 4.865231 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219957 7.009754 7.080833 33 H 3.016663 3.475630 3.844171 3.842937 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450596 11.100088 10.459761 38 H 9.979025 10.546941 11.932385 12.768460 12.311795 39 H 8.082398 8.108501 9.392282 10.531074 10.517876 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080035 8.276674 9.182667 5.566867 6.814253 38 H 10.967366 8.990335 10.795870 6.949315 8.936979 39 H 9.379710 7.272030 9.393629 4.964573 8.061609 40 H 7.076894 6.391875 7.492069 2.708588 5.603828 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256692 5.387788 42 H 11.086179 12.184632 13.839235 11.506456 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972019 7.013508 8.967401 8.253076 6.073557 45 H 4.766375 5.423573 7.242291 6.626342 4.570952 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117398 48 H 6.732830 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754983742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211099963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000029 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 -0.000003299 -0.000002178 2 9 -0.000000390 -0.000001557 -0.000000918 3 9 0.000002383 0.000003128 0.000001476 4 8 0.000000702 0.000000835 0.000000353 5 7 -0.000002150 0.000000768 0.000000887 6 7 -0.000002355 0.000001517 0.000001632 7 7 -0.000002947 0.000002361 0.000002284 8 7 0.000000408 -0.000000972 -0.000000734 9 7 -0.000000068 0.000001706 0.000001123 10 6 -0.000002867 0.000002413 0.000002342 11 6 -0.000002429 0.000001373 0.000001649 12 6 -0.000001595 -0.000000532 0.000000088 13 6 0.000000268 -0.000000004 -0.000000143 14 6 0.000000775 -0.000001404 -0.000001015 15 6 0.000002551 -0.000001037 -0.000001288 16 6 0.000000341 -0.000001680 -0.000001359 17 6 -0.000000480 -0.000002841 -0.000001802 18 6 -0.000000029 -0.000001655 -0.000001037 19 6 0.000000014 0.000001057 0.000000826 20 6 -0.000000049 -0.000000945 -0.000000524 21 6 -0.000000865 -0.000001376 -0.000000808 22 6 -0.000000815 -0.000000757 -0.000000291 23 6 -0.000000170 0.000000500 0.000000294 24 6 0.000000737 0.000000938 0.000000383 25 6 0.000000710 0.000000238 0.000000043 26 6 0.000000573 0.000000372 0.000000110 27 6 0.000001398 0.000001563 0.000000636 28 6 0.000001664 0.000001931 0.000001000 29 6 0.000001358 0.000001252 0.000000452 30 6 0.000000629 0.000000050 -0.000000172 31 6 0.000000143 -0.000000360 -0.000000170 32 1 -0.000003213 0.000003209 0.000002901 33 1 -0.000002359 0.000000880 0.000001190 34 1 0.000000589 0.000000467 0.000000279 35 1 0.000000397 -0.000002004 -0.000001459 36 1 -0.000000792 -0.000003575 -0.000002160 37 1 -0.000001521 -0.000002292 -0.000001167 38 1 -0.000001488 -0.000001126 -0.000000381 39 1 0.000001362 0.000001842 0.000000909 40 1 0.000001352 0.000000653 0.000000067 41 1 0.000001609 0.000002153 0.000001009 42 1 0.000001602 0.000001601 0.000000670 43 1 0.000000288 -0.000000560 -0.000000460 44 1 -0.000001941 -0.000001012 -0.000000285 45 1 -0.000001832 -0.000000713 0.000000016 46 1 0.000002903 -0.000000341 -0.000000968 47 1 0.000002937 -0.000001941 -0.000002029 48 1 0.000002846 -0.000000823 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000034 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.32D-11 DEPred=-1.53D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.99913549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 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0.00000 0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000017 0.000004 NO Predicted change in Energy=-6.727127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825094 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947820 7 7 0 2.723924 12.460367 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815124 4.275752 11.919162 10 6 0 3.051921 11.675317 5.531694 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423707 10.051640 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254650 5.360315 8.967731 25 6 0 1.298014 5.921774 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832304 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975454 37 1 0 -0.985507 6.858432 10.482489 38 1 0 0.698652 5.841863 11.965734 39 1 0 3.168190 4.945519 8.554070 40 1 0 1.458383 5.944529 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428219 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338193 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058119 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562089 3.992309 5.022230 3.733601 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701472 8.664034 10.771540 6.005364 6.943314 22 C 6.076017 9.885450 11.550581 6.884260 7.844891 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058395 25 C 4.973171 7.935838 8.919433 4.408856 6.047629 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558653 4.701456 3.121802 33 H 6.741802 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783304 37 H 4.427795 8.671777 11.301109 6.508266 7.186878 38 H 6.778390 10.746526 12.590830 7.903387 8.684943 39 H 7.116039 9.694859 9.675323 5.733496 7.398527 40 H 4.910517 7.321674 7.927381 3.573669 5.574352 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804886 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828676 3.158156 10.330159 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249062 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140826 9.393396 4.867667 3.508739 8.206809 23 C 7.074990 9.270478 5.075588 2.592414 8.036625 24 C 6.278095 8.416230 4.238682 3.510313 7.233342 25 C 5.461841 7.628921 2.857961 4.833288 6.554365 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788531 6.517170 12.725477 5.426386 29 C 6.075605 5.274465 7.189313 13.820897 6.123898 30 C 5.844861 5.255015 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789312 9.014136 4.065520 5.637404 8.000848 38 H 7.960758 10.200310 5.828468 3.488161 8.997995 39 H 6.553319 8.562994 4.881170 3.491554 7.378242 40 H 5.082739 7.125006 2.510178 5.649857 6.142176 41 H 4.087121 4.311842 4.908375 10.601510 4.392286 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227621 4.916969 5.465816 21 C 8.277784 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396421 7.525150 7.324776 7.873888 23 C 9.144789 7.595420 7.558363 7.516197 7.905335 24 C 8.270997 6.769351 6.535608 6.570654 6.833221 25 C 7.307382 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332342 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684891 5.841258 4.953399 5.698798 37 H 8.520458 6.464980 6.754708 6.299430 7.054218 38 H 9.978304 8.251539 8.485355 8.259162 8.860080 39 H 8.524715 7.239021 6.883373 7.046534 7.167074 40 H 6.771586 5.112229 4.579746 4.582269 4.737705 41 H 3.838567 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574170 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085520 4.956765 9.801682 6.065376 45 H 2.553872 3.867062 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521953 5.053757 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912651 10.638099 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815012 8.242683 7.965928 7.218440 6.735266 33 H 9.003818 9.957521 10.011647 9.117109 8.071559 34 H 5.037907 5.927022 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961092 8.579662 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959659 44 H 7.011050 8.165879 8.486418 7.727037 6.498567 45 H 5.331005 6.429740 6.739303 6.040892 4.858997 46 H 6.418156 7.396986 7.259352 6.092503 4.865222 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891825 7.767230 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219948 7.009745 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082414 8.108518 9.392300 10.531091 10.517891 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080014 8.276626 9.182624 5.566849 6.814245 38 H 10.967350 8.990296 10.795838 6.949301 8.936974 39 H 9.379725 7.272089 9.393669 4.964588 8.061613 40 H 7.076912 6.391936 7.492113 2.708614 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770670 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184612 13.839219 11.506473 9.451128 43 H 9.709744 11.110093 13.067578 11.484914 9.192088 44 H 5.972012 7.013475 8.967377 8.253100 6.073586 45 H 4.766366 5.423535 7.242265 6.626369 4.570987 46 H 5.816784 6.864190 8.428456 6.312112 3.970615 47 H 5.434134 7.013627 8.902079 7.516021 5.117379 48 H 6.732834 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756609262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212725401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3286 3011. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000296 -0.000003272 -0.000002072 2 9 -0.000000517 -0.000001512 -0.000000905 3 9 0.000002378 0.000003118 0.000001498 4 8 0.000000683 0.000000876 0.000000419 5 7 -0.000002158 0.000000718 0.000001166 6 7 -0.000002423 0.000001452 0.000001526 7 7 -0.000002921 0.000002378 0.000002359 8 7 0.000000461 -0.000001025 -0.000000840 9 7 -0.000000073 0.000001685 0.000001126 10 6 -0.000002906 0.000002455 0.000002336 11 6 -0.000002494 0.000001261 0.000001395 12 6 -0.000001437 -0.000000261 0.000000173 13 6 0.000000144 -0.000000143 -0.000000078 14 6 0.000000879 -0.000001256 -0.000001122 15 6 0.000002471 -0.000001105 -0.000001377 16 6 0.000000443 -0.000001783 -0.000001189 17 6 -0.000000504 -0.000002877 -0.000001777 18 6 -0.000000062 -0.000001567 -0.000001128 19 6 -0.000000103 0.000001166 0.000000724 20 6 -0.000000064 -0.000000912 -0.000000610 21 6 -0.000000883 -0.000001433 -0.000000648 22 6 -0.000000873 -0.000000761 -0.000000291 23 6 0.000000020 0.000000388 0.000000326 24 6 0.000000753 0.000000942 0.000000517 25 6 0.000000773 0.000000278 -0.000000057 26 6 0.000000626 0.000000349 0.000000079 27 6 0.000001300 0.000001536 0.000000736 28 6 0.000001694 0.000001991 0.000000819 29 6 0.000001293 0.000001234 0.000000531 30 6 0.000000592 0.000000038 -0.000000086 31 6 0.000000351 -0.000000375 -0.000000420 32 1 -0.000003201 0.000003183 0.000002938 33 1 -0.000002368 0.000000915 0.000001161 34 1 0.000000567 0.000000533 0.000000132 35 1 0.000000434 -0.000002034 -0.000001449 36 1 -0.000000854 -0.000003548 -0.000002172 37 1 -0.000001517 -0.000002333 -0.000001171 38 1 -0.000001503 -0.000001139 -0.000000386 39 1 0.000001363 0.000001872 0.000000892 40 1 0.000001361 0.000000659 0.000000107 41 1 0.000001634 0.000002132 0.000001038 42 1 0.000001618 0.000001595 0.000000664 43 1 0.000000306 -0.000000568 -0.000000443 44 1 -0.000001913 -0.000001058 -0.000000177 45 1 -0.000001820 -0.000000715 -0.000000047 46 1 0.000002940 -0.000000334 -0.000000947 47 1 0.000002961 -0.000001917 -0.000002016 48 1 0.000002844 -0.000000825 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 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= -1.82D-12 DEPred=-6.73D-12 R= 2.70D-01 Trust test= 2.70D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.58297693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 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0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000016 0.000004 NO Predicted change in Energy=-5.345369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700014 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478431 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088982 6.423681 10.051639 22 6 0 0.858283 5.861458 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360344 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015552 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985532 6.858383 10.482487 38 1 0 0.698628 5.841816 11.965731 39 1 0 3.168215 4.945571 8.554076 40 1 0 1.458406 5.944577 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343692 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070834 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183442 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650534 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664045 10.771550 6.005375 6.943335 22 C 6.076017 9.885460 11.550589 6.884269 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836074 5.538520 7.058374 25 C 4.973172 7.935831 8.919423 4.408846 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558663 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671797 11.301126 6.508284 7.186916 38 H 6.778389 10.746540 12.590844 7.903401 8.684971 39 H 7.116041 9.694848 9.675305 5.733480 7.398492 40 H 4.910520 7.321660 7.927361 3.573645 5.574311 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540784 2.597672 5.136546 47 H 3.519789 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481157 19 C 8.123491 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428039 8.687603 3.724288 4.831489 7.607551 22 C 7.140844 9.393414 4.867669 3.508739 8.206827 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278071 8.416201 4.238681 3.510313 7.233312 25 C 5.461815 7.628893 2.857959 4.833288 6.554335 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415144 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878417 3.348575 7.721187 8.143068 37 H 6.789351 9.014178 4.065525 5.637403 8.000890 38 H 7.960789 10.200342 5.828472 3.488161 8.998028 39 H 6.553277 8.562946 4.881167 3.491555 7.378192 40 H 5.082691 7.124955 2.510173 5.649857 6.142123 41 H 4.087128 4.311839 4.908374 10.601510 4.392289 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916969 5.465817 21 C 8.277805 6.320307 6.464058 6.130410 6.765715 22 C 9.145672 7.396435 7.525159 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286452 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520498 6.465011 6.754727 6.299437 7.054215 38 H 9.978334 8.251561 8.485369 8.259167 8.860077 39 H 8.524675 7.238998 6.883358 7.046531 7.167082 40 H 6.771542 5.112199 4.579726 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434046 5.598215 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911568 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242702 7.965921 7.218407 6.735234 33 H 9.003839 9.957538 10.011645 9.117087 8.071537 34 H 5.037917 5.927031 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001611 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429754 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932383 12.768458 12.311793 39 H 8.082399 8.108502 9.392284 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969326 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261226 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080033 8.276668 9.182663 5.566865 6.814253 38 H 10.967364 8.990330 10.795866 6.949313 8.936979 39 H 9.379712 7.272034 9.393632 4.964574 8.061609 40 H 7.076895 6.391880 7.492072 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143957 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738279 10.000999 7.256693 5.387790 42 H 11.086179 12.184630 13.839233 11.506457 9.451110 43 H 9.709747 11.110112 13.067592 11.484900 9.192073 44 H 5.972019 7.013505 8.967398 8.253078 6.073560 45 H 4.766375 5.423569 7.242288 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013614 8.902069 7.516034 5.117397 48 H 6.732830 8.113100 9.909843 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192647 4.591945 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755198851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211315066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1609 1391. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000193 -0.000003295 -0.000002159 2 9 -0.000000422 -0.000001550 -0.000000904 3 9 0.000002380 0.000003128 0.000001484 4 8 0.000000699 0.000000837 0.000000375 5 7 -0.000002152 0.000000750 0.000000939 6 7 -0.000002374 0.000001503 0.000001634 7 7 -0.000002958 0.000002341 0.000002332 8 7 0.000000447 -0.000000979 -0.000000769 9 7 -0.000000032 0.000001679 0.000001157 10 6 -0.000002854 0.000002442 0.000002301 11 6 -0.000002442 0.000001378 0.000001577 12 6 -0.000001559 -0.000000462 0.000000105 13 6 0.000000230 -0.000000060 -0.000000133 14 6 0.000000806 -0.000001364 -0.000001039 15 6 0.000002526 -0.000001052 -0.000001308 16 6 0.000000323 -0.000001698 -0.000001326 17 6 -0.000000487 -0.000002834 -0.000001817 18 6 -0.000000047 -0.000001657 -0.000001019 19 6 -0.000000176 0.000001178 0.000000660 20 6 -0.000000043 -0.000000937 -0.000000548 21 6 -0.000000867 -0.000001390 -0.000000747 22 6 -0.000000738 -0.000000795 -0.000000325 23 6 -0.000000070 0.000000440 0.000000346 24 6 0.000000727 0.000000930 0.000000518 25 6 0.000000750 0.000000232 0.000000018 26 6 0.000000578 0.000000369 0.000000099 27 6 0.000001377 0.000001560 0.000000656 28 6 0.000001674 0.000001944 0.000000962 29 6 0.000001351 0.000001247 0.000000470 30 6 0.000000617 0.000000050 -0.000000154 31 6 0.000000195 -0.000000372 -0.000000226 32 1 -0.000003210 0.000003197 0.000002916 33 1 -0.000002362 0.000000884 0.000001192 34 1 0.000000593 0.000000478 0.000000247 35 1 0.000000406 -0.000002009 -0.000001457 36 1 -0.000000801 -0.000003568 -0.000002158 37 1 -0.000001521 -0.000002288 -0.000001172 38 1 -0.000001497 -0.000001110 -0.000000399 39 1 0.000001335 0.000001848 0.000000895 40 1 0.000001344 0.000000645 0.000000072 41 1 0.000001612 0.000002151 0.000001014 42 1 0.000001606 0.000001601 0.000000667 43 1 0.000000288 -0.000000561 -0.000000457 44 1 -0.000001940 -0.000001021 -0.000000263 45 1 -0.000001830 -0.000000712 -0.000000000 46 1 0.000002914 -0.000000340 -0.000000963 47 1 0.000002946 -0.000001934 -0.000002027 48 1 0.000002846 -0.000000823 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 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= 1.14D-11 DEPred=-5.35D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.42157850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.792686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979340 6.700013 2 9 0 -2.025400 10.793231 2.825093 3 9 0 2.451675 9.492863 0.044068 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149278 5.102097 6 7 0 2.097035 10.862112 5.947820 7 7 0 2.723921 12.460369 4.473073 8 7 0 -0.528070 7.361681 6.474254 9 7 0 3.815124 4.275751 11.919161 10 6 0 3.051918 11.675317 5.531695 11 6 0 1.478418 12.094219 4.228386 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372937 7.095174 3.442897 16 6 0 -1.517967 7.870657 5.795368 17 6 0 -2.201395 7.295552 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423715 10.051641 22 6 0 0.858300 5.861491 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254646 5.360306 8.967729 25 6 0 1.298010 5.921766 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331181 2.025188 28 6 0 1.340238 9.811712 0.731408 29 6 0 0.380231 10.610024 0.125279 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706874 6.015552 33 1 0 0.832301 12.479282 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120626 36 1 0 -2.739347 7.102445 8.975454 37 1 0 -0.985500 6.858447 10.482490 38 1 0 0.698660 5.841877 11.965735 39 1 0 3.168183 4.945504 8.554068 40 1 0 1.458376 5.944515 7.063046 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527763 10.969067 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971806 11.058744 4.865904 45 1 0 -0.284884 10.075110 6.172403 46 1 0 -0.491635 6.482793 3.646401 47 1 0 -2.267364 6.486079 3.597056 48 1 0 -1.343682 7.408173 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494759 2.820820 0.000000 6 N 5.900381 5.172102 6.070823 3.049360 1.349025 7 N 7.599711 5.296342 5.338192 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042050 8.930290 10.058119 10 C 7.183434 5.820905 5.936114 3.981187 2.079912 11 C 6.562087 3.992310 5.022230 3.733602 1.345459 12 C 4.052521 3.007925 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760774 4.033850 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060642 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664031 10.771537 6.005361 6.943307 22 C 6.076017 9.885448 11.550578 6.884257 7.844885 23 C 6.760732 10.151467 11.126322 6.686703 7.898273 24 C 6.290505 9.250267 9.836085 5.538530 7.058400 25 C 4.973170 7.935840 8.919435 4.408859 6.047635 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589399 1.356428 4.072390 3.682822 3.634042 32 H 7.972916 6.895239 6.558649 4.701456 3.121802 33 H 6.741800 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783301 37 H 4.427795 8.671772 11.301104 6.508261 7.186867 38 H 6.778391 10.746522 12.590825 7.903383 8.684934 39 H 7.116038 9.694863 9.675327 5.733500 7.398536 40 H 4.910516 7.321678 7.927387 3.573676 5.574364 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840517 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540794 2.597672 5.136548 47 H 3.519799 4.382469 6.628258 3.930017 5.937656 48 H 4.645538 3.479585 4.927684 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118584 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609530 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271241 4.338220 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330157 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970712 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123495 10.249062 6.472281 1.163106 8.961511 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428009 8.687573 3.724284 4.831489 7.607521 22 C 7.140819 9.393389 4.867666 3.508739 8.206801 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278102 8.416237 4.238682 3.510313 7.233349 25 C 5.461848 7.628928 2.857962 4.833287 6.554372 26 C 3.973122 4.237705 4.397290 11.261237 4.555878 27 C 4.306022 4.256418 5.162085 11.415142 4.607960 28 C 5.374666 4.788530 6.517170 12.725476 5.426383 29 C 6.075603 5.274464 7.189313 13.820896 6.123896 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215206 4.952790 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878405 3.348575 7.721184 8.143058 37 H 6.789299 9.014123 4.065519 5.637404 8.000834 38 H 7.960748 10.200299 5.828468 3.488161 8.997984 39 H 6.553330 8.563007 4.881170 3.491554 7.378255 40 H 5.082752 7.125020 2.510179 5.649857 6.142191 41 H 4.087118 4.311841 4.908375 10.601508 4.392284 42 H 7.013996 5.981908 8.265831 14.819537 6.933735 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518600 4.198820 2.740976 9.136074 3.755718 46 H 5.583563 6.837734 2.961507 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542278 7.678919 48 H 6.031909 6.810615 4.159308 11.274602 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157765 4.731228 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255330 8.881937 8.854905 8.891193 9.230866 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277777 6.320284 6.464044 6.130405 6.765717 22 C 9.145648 7.396417 7.525147 7.324775 7.873889 23 C 9.144788 7.595420 7.558363 7.516197 7.905334 24 C 8.271003 6.769354 6.535610 6.570654 6.833220 25 C 7.307389 5.578875 5.286463 5.210647 5.525592 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545131 3.557046 2.528891 3.632023 3.689367 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135894 5.141436 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520446 6.464971 6.754702 6.299428 7.054219 38 H 9.978295 8.251532 8.485351 8.259161 8.860080 39 H 8.524726 7.239028 6.883377 7.046535 7.167072 40 H 6.771599 5.112238 4.579751 4.582270 4.737702 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113293 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739375 7.894303 6.994671 8.745348 7.059652 33 H 5.679145 7.568703 7.151863 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941645 37 H 4.824646 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867060 3.481350 8.045470 4.411938 46 H 2.756371 4.800563 4.171947 8.521952 5.053756 47 H 2.703928 4.534198 4.422470 9.434044 5.598217 48 H 3.435145 5.727668 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003457 8.954984 7.855410 6.654592 27 C 8.633054 9.528048 9.278423 8.067620 6.997956 28 C 10.019375 10.912647 10.638098 9.406814 8.363929 29 C 10.783227 11.777599 11.630051 10.452842 9.326688 30 C 10.267800 11.365239 11.381502 10.296985 9.078122 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815004 8.242675 7.965927 7.218448 6.735274 33 H 9.003812 9.957515 10.011647 9.117114 8.071565 34 H 5.037904 5.927020 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939962 4.261266 5.278518 5.289147 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182375 8.961089 8.579661 7.317756 6.351720 42 H 11.861962 12.843973 12.667136 11.470247 10.367509 43 H 11.001598 12.151897 12.251216 11.212014 9.959661 44 H 7.011046 8.165875 8.486418 7.727040 6.498571 45 H 5.330999 6.429735 6.739303 6.040897 4.859002 46 H 6.418156 7.396986 7.259351 6.092501 4.865219 47 H 6.812560 7.961439 8.093349 7.110561 5.799016 48 H 7.820031 8.912542 8.891824 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434307 6.219945 7.009743 7.080826 33 H 3.016672 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273417 9.077517 10.450571 11.100062 10.459735 38 H 9.979005 10.546920 11.932364 12.768439 12.311774 39 H 8.082418 8.108522 9.392304 10.531095 10.517895 40 H 5.845050 6.076028 7.420162 8.429827 8.270188 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022316 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789013 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948040 4.905855 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696685 8.495364 5.183615 5.218130 37 H 9.080009 8.276612 9.182613 5.566844 6.814244 38 H 10.967345 8.990284 10.795829 6.949297 8.936973 39 H 9.379729 7.272103 9.393679 4.964592 8.061614 40 H 7.076916 6.391951 7.492124 2.708621 5.603834 41 H 3.371056 5.069975 4.050952 3.173844 4.530289 42 H 3.392062 7.770668 4.605269 6.933632 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738257 10.000981 7.256715 5.387819 42 H 11.086178 12.184606 13.839214 11.506477 9.451133 43 H 9.709743 11.110088 13.067574 11.484918 9.192093 44 H 5.972010 7.013467 8.967371 8.253106 6.073594 45 H 4.766364 5.423526 7.242259 6.626376 4.570996 46 H 5.816785 6.864191 8.428457 6.312109 3.970610 47 H 5.434137 7.013632 8.902083 7.516017 5.117374 48 H 6.732835 8.113102 9.909843 8.021467 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524733 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562176 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757422757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213538866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000327 -0.000003252 -0.000002091 2 9 -0.000000504 -0.000001516 -0.000000912 3 9 0.000002385 0.000003114 0.000001497 4 8 0.000000690 0.000000886 0.000000435 5 7 -0.000002118 0.000000772 0.000001163 6 7 -0.000002445 0.000001447 0.000001524 7 7 -0.000002956 0.000002414 0.000002299 8 7 0.000000420 -0.000001033 -0.000000778 9 7 -0.000000042 0.000001663 0.000001154 10 6 -0.000002902 0.000002411 0.000002388 11 6 -0.000002538 0.000001222 0.000001371 12 6 -0.000001422 -0.000000220 0.000000167 13 6 0.000000108 -0.000000156 -0.000000083 14 6 0.000000890 -0.000001226 -0.000001132 15 6 0.000002457 -0.000001127 -0.000001396 16 6 0.000000445 -0.000001797 -0.000001181 17 6 -0.000000390 -0.000002902 -0.000001790 18 6 -0.000000043 -0.000001583 -0.000001104 19 6 -0.000000049 0.000001139 0.000000774 20 6 -0.000000094 -0.000000887 -0.000000679 21 6 -0.000000866 -0.000001441 -0.000000669 22 6 -0.000000967 -0.000000713 -0.000000254 23 6 0.000000010 0.000000393 0.000000303 24 6 0.000000741 0.000000953 0.000000417 25 6 0.000000742 0.000000295 -0.000000037 26 6 0.000000648 0.000000336 0.000000062 27 6 0.000001286 0.000001531 0.000000754 28 6 0.000001691 0.000001994 0.000000814 29 6 0.000001305 0.000001227 0.000000522 30 6 0.000000574 0.000000045 -0.000000073 31 6 0.000000334 -0.000000374 -0.000000411 32 1 -0.000003180 0.000003185 0.000002947 33 1 -0.000002336 0.000000912 0.000001194 34 1 0.000000573 0.000000527 0.000000120 35 1 0.000000440 -0.000002035 -0.000001450 36 1 -0.000000870 -0.000003542 -0.000002171 37 1 -0.000001519 -0.000002342 -0.000001165 38 1 -0.000001501 -0.000001147 -0.000000381 39 1 0.000001376 0.000001872 0.000000894 40 1 0.000001369 0.000000658 0.000000125 41 1 0.000001632 0.000002133 0.000001036 42 1 0.000001620 0.000001597 0.000000661 43 1 0.000000304 -0.000000567 -0.000000442 44 1 -0.000001909 -0.000001074 -0.000000157 45 1 -0.000001820 -0.000000724 -0.000000055 46 1 0.000002946 -0.000000333 -0.000000944 47 1 0.000002967 -0.000001911 -0.000002012 48 1 0.000002844 -0.000000823 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 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 0.000000034 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= -3.18D-11 DEPred=-8.79D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.39530734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-8.687569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086025 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723935 12.460357 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051927 11.675311 5.531693 11 6 0 1.478431 12.094211 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088982 6.423681 10.051639 22 6 0 0.858283 5.861458 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360344 8.967735 25 6 0 1.298027 5.921801 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331176 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018659 11.706867 6.015551 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985532 6.858383 10.482487 38 1 0 0.698628 5.841816 11.965731 39 1 0 3.168215 4.945569 8.554076 40 1 0 1.458406 5.944577 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343692 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886203 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172102 6.070834 3.049362 1.349025 7 N 7.599720 5.296342 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400546 2.733886 4.339814 9 N 9.345939 12.621068 13.042052 8.930292 10.058118 10 C 7.183441 5.820906 5.936124 3.981185 2.079912 11 C 6.562096 3.992309 5.022229 3.733594 1.345459 12 C 4.052530 3.007926 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650534 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664045 10.771550 6.005375 6.943335 22 C 6.076017 9.885460 11.550589 6.884269 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250260 9.836074 5.538520 7.058375 25 C 4.973172 7.935831 8.919423 4.408846 6.047608 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972922 6.895240 6.558662 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783312 37 H 4.427794 8.671797 11.301126 6.508284 7.186916 38 H 6.778389 10.746540 12.590844 7.903401 8.684971 39 H 7.116041 9.694848 9.675305 5.733480 7.398493 40 H 4.910520 7.321661 7.927361 3.573646 5.574312 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540784 2.597672 5.136546 47 H 3.519789 4.382471 6.628252 3.930017 5.937655 48 H 4.645533 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986575 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249057 6.472282 1.163106 8.961506 20 C 5.543227 7.773825 2.454793 5.390105 6.759356 21 C 6.428039 8.687604 3.724288 4.831489 7.607552 22 C 7.140845 9.393415 4.867669 3.508739 8.206828 23 C 7.074988 9.270474 5.075589 2.592414 8.036622 24 C 6.278072 8.416203 4.238681 3.510313 7.233314 25 C 5.461816 7.628894 2.857959 4.833288 6.554337 26 C 3.973126 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833183 8.878417 3.348575 7.721187 8.143068 37 H 6.789352 9.014179 4.065525 5.637403 8.000890 38 H 7.960789 10.200342 5.828471 3.488161 8.998029 39 H 6.553279 8.562948 4.881167 3.491555 7.378194 40 H 5.082692 7.124957 2.510173 5.649857 6.142125 41 H 4.087127 4.311840 4.908374 10.601511 4.392289 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230870 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464058 6.130410 6.765715 22 C 9.145672 7.396435 7.525159 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905338 24 C 8.270974 6.769338 6.535601 6.570653 6.833227 25 C 7.307359 5.578855 5.286452 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520498 6.465011 6.754726 6.299437 7.054215 38 H 9.978334 8.251561 8.485369 8.259166 8.860077 39 H 8.524676 7.238998 6.883359 7.046531 7.167082 40 H 6.771543 5.112200 4.579726 4.582265 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827462 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745342 7.059652 33 H 5.679146 7.568713 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026047 2.680509 4.594612 2.152364 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867070 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654582 27 C 8.633067 9.528060 9.278425 8.067610 6.997944 28 C 10.019389 10.912660 10.638100 9.406804 8.363918 29 C 10.783241 11.777611 11.630053 10.452832 9.326677 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911568 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242703 7.965923 7.218409 6.735235 33 H 9.003839 9.957538 10.011645 9.117088 8.071538 34 H 5.037917 5.927031 5.773605 4.665942 3.477663 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001611 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331023 6.429754 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259356 6.092511 4.865230 47 H 6.812549 7.961431 8.093349 7.110570 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219956 7.009753 7.080832 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100086 10.459759 38 H 9.979023 10.546939 11.932383 12.768458 12.311793 39 H 8.082399 8.108502 9.392284 10.531075 10.517877 40 H 5.845026 6.076002 7.420138 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890905 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080033 8.276669 9.182663 5.566865 6.814252 38 H 10.967364 8.990331 10.795866 6.949313 8.936979 39 H 9.379712 7.272036 9.393633 4.964574 8.061609 40 H 7.076896 6.391881 7.492073 2.708591 5.603828 41 H 3.371056 5.069983 4.050943 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297025 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738279 10.000999 7.256693 5.387790 42 H 11.086179 12.184630 13.839233 11.506457 9.451110 43 H 9.709747 11.110112 13.067592 11.484900 9.192073 44 H 5.972019 7.013505 8.967398 8.253078 6.073560 45 H 4.766375 5.423569 7.242288 6.626344 4.570956 46 H 5.816782 6.864187 8.428455 6.312123 3.970628 47 H 5.434127 7.013614 8.902069 7.516034 5.117396 48 H 6.732830 8.113100 9.909842 8.021476 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192647 4.591945 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755200895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211317108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2091 281. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000152 -0.000003308 -0.000002149 2 9 -0.000000423 -0.000001550 -0.000000902 3 9 0.000002372 0.000003131 0.000001489 4 8 0.000000717 0.000000836 0.000000363 5 7 -0.000002247 0.000000755 0.000000885 6 7 -0.000002303 0.000001473 0.000001711 7 7 -0.000002996 0.000002281 0.000002369 8 7 0.000000485 -0.000000982 -0.000000796 9 7 -0.000000093 0.000001717 0.000001102 10 6 -0.000002845 0.000002508 0.000002232 11 6 -0.000002324 0.000001442 0.000001584 12 6 -0.000001591 -0.000000520 0.000000091 13 6 0.000000235 -0.000000055 -0.000000126 14 6 0.000000802 -0.000001377 -0.000001024 15 6 0.000002531 -0.000001046 -0.000001300 16 6 0.000000271 -0.000001670 -0.000001369 17 6 -0.000000508 -0.000002829 -0.000001824 18 6 -0.000000078 -0.000001666 -0.000000951 19 6 0.000000129 0.000000994 0.000000928 20 6 -0.000000040 -0.000000941 -0.000000529 21 6 -0.000000883 -0.000001372 -0.000000814 22 6 -0.000000899 -0.000000716 -0.000000270 23 6 -0.000000187 0.000000508 0.000000255 24 6 0.000000751 0.000000935 0.000000329 25 6 0.000000693 0.000000258 0.000000020 26 6 0.000000577 0.000000369 0.000000109 27 6 0.000001401 0.000001560 0.000000632 28 6 0.000001667 0.000001947 0.000000963 29 6 0.000001356 0.000001242 0.000000475 30 6 0.000000634 0.000000048 -0.000000173 31 6 0.000000169 -0.000000355 -0.000000222 32 1 -0.000003233 0.000003190 0.000002911 33 1 -0.000002377 0.000000879 0.000001191 34 1 0.000000586 0.000000474 0.000000264 35 1 0.000000404 -0.000002007 -0.000001457 36 1 -0.000000790 -0.000003566 -0.000002172 37 1 -0.000001503 -0.000002292 -0.000001167 38 1 -0.000001474 -0.000001122 -0.000000356 39 1 0.000001377 0.000001822 0.000000907 40 1 0.000001353 0.000000639 0.000000068 41 1 0.000001613 0.000002149 0.000001018 42 1 0.000001603 0.000001600 0.000000673 43 1 0.000000288 -0.000000562 -0.000000456 44 1 -0.000001945 -0.000001007 -0.000000273 45 1 -0.000001829 -0.000000718 0.000000021 46 1 0.000002914 -0.000000343 -0.000000963 47 1 0.000002944 -0.000001935 -0.000002027 48 1 0.000002847 -0.000000821 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001479 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 0.000000043 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= 2.23D-11 DEPred=-8.69D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.46677116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 -0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14285 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00769 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.208529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700014 2 9 0 -2.025400 10.793229 2.825092 3 9 0 2.451677 9.492866 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102096 6 7 0 2.097034 10.862113 5.947819 7 7 0 2.723918 12.460372 4.473073 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675320 5.531694 11 6 0 1.478414 12.094221 4.228386 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095173 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088961 6.423721 10.051641 22 6 0 0.858303 5.861496 10.892577 23 6 0 2.036640 5.325510 10.352122 24 6 0 2.254642 5.360299 8.967728 25 6 0 1.298007 5.921759 8.135584 26 6 0 0.055864 9.646918 2.763071 27 6 0 1.196461 9.331183 2.025189 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610025 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706878 6.015551 33 1 0 0.832297 12.479284 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102447 8.975455 37 1 0 -0.985494 6.858458 10.482490 38 1 0 0.698665 5.841887 11.965735 39 1 0 3.168177 4.945491 8.554066 40 1 0 1.458370 5.944504 7.063044 41 1 0 1.968580 8.716737 2.471416 42 1 0 0.527764 10.969069 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058742 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491633 6.482792 3.646402 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494758 2.820821 0.000000 6 N 5.900379 5.172101 6.070820 3.049360 1.349025 7 N 7.599709 5.296341 5.338190 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042049 8.930290 10.058121 10 C 7.183433 5.820904 5.936111 3.981188 2.079912 11 C 6.562084 3.992309 5.022229 3.733604 1.345459 12 C 4.052519 3.007925 5.791904 2.422980 1.441442 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581418 9.433485 4.692535 5.971659 21 C 4.701472 8.664029 10.771535 6.005358 6.943304 22 C 6.076017 9.885446 11.550575 6.884255 7.844882 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836087 5.538532 7.058406 25 C 4.973170 7.935841 8.919437 4.408861 6.047640 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895238 6.558645 4.701457 3.121802 33 H 6.741797 3.376792 4.812254 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783299 37 H 4.427795 8.671769 11.301100 6.508257 7.186859 38 H 6.778391 10.746519 12.590822 7.903380 8.684929 39 H 7.116038 9.694866 9.675330 5.733504 7.398545 40 H 4.910515 7.321682 7.927391 3.573681 5.574374 41 H 6.562863 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116279 2.312026 6.117377 3.363946 2.073312 45 H 3.467044 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136548 47 H 3.519801 4.382469 6.628259 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054775 11.118588 7.617960 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609531 11.213239 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249066 6.472282 1.163106 8.961515 20 C 5.543227 7.773826 2.454793 5.390105 6.759357 21 C 6.428006 8.687570 3.724283 4.831489 7.607518 22 C 7.140817 9.393387 4.867666 3.508739 8.206799 23 C 7.074991 9.270481 5.075587 2.592414 8.036628 24 C 6.278109 8.416245 4.238683 3.510313 7.233358 25 C 5.461855 7.628936 2.857962 4.833288 6.554381 26 C 3.973121 4.237704 4.397291 11.261237 4.555877 27 C 4.306020 4.256418 5.162085 11.415142 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426381 29 C 6.075600 5.274462 7.189313 13.820896 6.123893 30 C 5.844858 5.255013 6.664907 13.702741 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215207 4.952792 1.886205 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833172 8.878403 3.348575 7.721184 8.143057 37 H 6.789292 9.014115 4.065518 5.637405 8.000826 38 H 7.960743 10.200293 5.828467 3.488161 8.997979 39 H 6.553341 8.563020 4.881171 3.491554 7.378268 40 H 5.082764 7.125033 2.510180 5.649858 6.142204 41 H 4.087116 4.311841 4.908375 10.601508 4.392282 42 H 7.013993 5.981905 8.265831 14.819537 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056102 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834059 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255333 8.881938 8.854905 8.891193 9.230866 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277773 6.320280 6.464042 6.130405 6.765717 22 C 9.145646 7.396414 7.525145 7.324774 7.873888 23 C 9.144791 7.595420 7.558363 7.516197 7.905333 24 C 8.271009 6.769358 6.535612 6.570655 6.833218 25 C 7.307395 5.578878 5.286465 5.210647 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332345 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684886 5.841256 4.953400 5.698801 37 H 8.520438 6.464964 6.754698 6.299427 7.054220 38 H 9.978289 8.251528 8.485348 8.259160 8.860081 39 H 8.524737 7.239034 6.883380 7.046536 7.167069 40 H 6.771610 5.112245 4.579756 4.582271 4.737699 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113294 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869856 7.216864 6.520709 10.430580 7.315168 28 C 6.130312 8.517751 7.879991 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745353 7.059654 33 H 5.679145 7.568700 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824645 2.747359 2.727750 4.584869 2.162749 38 H 6.863149 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365425 5.085516 4.956763 9.801683 6.065375 45 H 2.553871 3.867058 3.481349 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954984 7.855412 6.654594 27 C 8.633052 9.528046 9.278423 8.067622 6.997958 28 C 10.019373 10.912645 10.638097 9.406816 8.363931 29 C 10.783225 11.777597 11.630051 10.452844 9.326689 30 C 10.267798 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035385 10.113936 9.080416 7.826878 32 H 7.815001 8.242673 7.965932 7.218458 6.735283 33 H 9.003808 9.957512 10.011648 9.117120 8.071570 34 H 5.037902 5.927018 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384376 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961087 8.579661 7.317758 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151896 12.251216 11.212016 9.959663 44 H 7.011042 8.165872 8.486418 7.727043 6.498574 45 H 5.330995 6.429732 6.739304 6.040900 4.859006 46 H 6.418156 7.396986 7.259349 6.092499 4.865217 47 H 6.812562 7.961440 8.093348 7.110558 5.799014 48 H 7.820031 8.912542 8.891823 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385903 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219942 7.009740 7.080823 33 H 3.016673 3.475642 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273413 9.077513 10.450567 11.100058 10.459731 38 H 9.979002 10.546917 11.932361 12.768435 12.311771 39 H 8.082421 8.108526 9.392308 10.531098 10.517898 40 H 5.845054 6.076033 7.420167 8.429831 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287160 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495361 5.183614 5.218130 37 H 9.080005 8.276604 9.182605 5.566840 6.814242 38 H 10.967343 8.990279 10.795823 6.949294 8.936972 39 H 9.379732 7.272119 9.393688 4.964595 8.061615 40 H 7.076920 6.391965 7.492134 2.708627 5.603835 41 H 3.371056 5.069972 4.050954 3.173844 4.530289 42 H 3.392062 7.770664 4.605269 6.933632 6.069757 43 H 2.137511 7.887322 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738254 10.000978 7.256719 5.387824 42 H 11.086178 12.184602 13.839211 11.506480 9.451136 43 H 9.709743 11.110084 13.067571 11.484921 9.192096 44 H 5.972007 7.013460 8.967367 8.253112 6.073600 45 H 4.766361 5.423518 7.242254 6.626382 4.571003 46 H 5.816786 6.864192 8.428457 6.312106 3.970606 47 H 5.434139 7.013635 8.902085 7.516013 5.117369 48 H 6.732836 8.113102 9.909843 8.021464 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459290 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757344859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213460936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3481 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2790 2671. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000377 -0.000003236 -0.000002091 2 9 -0.000000502 -0.000001515 -0.000000911 3 9 0.000002390 0.000003110 0.000001493 4 8 0.000000685 0.000000887 0.000000453 5 7 -0.000002065 0.000000775 0.000001200 6 7 -0.000002491 0.000001474 0.000001476 7 7 -0.000002927 0.000002461 0.000002271 8 7 0.000000399 -0.000001035 -0.000000754 9 7 -0.000000030 0.000001654 0.000001165 10 6 -0.000002910 0.000002352 0.000002441 11 6 -0.000002620 0.000001164 0.000001363 12 6 -0.000001391 -0.000000176 0.000000173 13 6 0.000000096 -0.000000151 -0.000000089 14 6 0.000000896 -0.000001211 -0.000001150 15 6 0.000002455 -0.000001137 -0.000001406 16 6 0.000000494 -0.000001828 -0.000001137 17 6 -0.000000366 -0.000002911 -0.000001785 18 6 -0.000000011 -0.000001574 -0.000001168 19 6 -0.000000164 0.000001209 0.000000674 20 6 -0.000000088 -0.000000887 -0.000000687 21 6 -0.000000845 -0.000001457 -0.000000671 22 6 -0.000000904 -0.000000746 -0.000000268 23 6 0.000000035 0.000000380 0.000000307 24 6 0.000000734 0.000000950 0.000000499 25 6 0.000000742 0.000000298 -0.000000017 26 6 0.000000650 0.000000333 0.000000050 27 6 0.000001261 0.000001531 0.000000777 28 6 0.000001698 0.000001992 0.000000807 29 6 0.000001299 0.000001230 0.000000522 30 6 0.000000562 0.000000046 -0.000000058 31 6 0.000000357 -0.000000389 -0.000000416 32 1 -0.000003161 0.000003189 0.000002953 33 1 -0.000002330 0.000000921 0.000001191 34 1 0.000000574 0.000000530 0.000000103 35 1 0.000000441 -0.000002037 -0.000001450 36 1 -0.000000886 -0.000003540 -0.000002162 37 1 -0.000001527 -0.000002346 -0.000001160 38 1 -0.000001502 -0.000001149 -0.000000397 39 1 0.000001362 0.000001885 0.000000900 40 1 0.000001373 0.000000658 0.000000137 41 1 0.000001631 0.000002134 0.000001033 42 1 0.000001622 0.000001597 0.000000655 43 1 0.000000305 -0.000000566 -0.000000443 44 1 -0.000001905 -0.000001083 -0.000000144 45 1 -0.000001816 -0.000000723 -0.000000077 46 1 0.000002944 -0.000000330 -0.000000943 47 1 0.000002967 -0.000001910 -0.000002011 48 1 0.000002844 -0.000000824 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000043 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= 6.37D-12 DEPred=-1.21D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.75443797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-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 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.357433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102094 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360346 8.967736 25 6 0 1.298028 5.921804 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832318 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985534 6.858379 10.482487 38 1 0 0.698626 5.841812 11.965730 39 1 0 3.168217 4.945574 8.554077 40 1 0 1.458408 5.944581 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886203 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172102 6.070835 3.049362 1.349025 7 N 7.599721 5.296342 5.338196 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042053 8.930292 10.058118 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052530 3.007925 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771551 6.005376 6.943337 22 C 6.076017 9.885461 11.550590 6.884270 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538520 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845134 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895240 6.558664 4.701455 3.121802 33 H 6.741811 3.376793 4.812244 4.220642 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671798 11.301128 6.508286 7.186919 38 H 6.778389 10.746541 12.590846 7.903402 8.684974 39 H 7.116041 9.694847 9.675304 5.733479 7.398490 40 H 4.910520 7.321659 7.927359 3.573644 5.574308 41 H 6.562863 4.515394 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970719 7.986576 2.304866 7.760596 7.291200 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249057 6.472283 1.163106 8.961506 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428041 8.687605 3.724288 4.831489 7.607554 22 C 7.140846 9.393417 4.867669 3.508739 8.206830 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278070 8.416200 4.238681 3.510314 7.233311 25 C 5.461814 7.628891 2.857959 4.833288 6.554334 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833182 8.878417 3.348575 7.721188 8.143068 37 H 6.789355 9.014182 4.065526 5.637403 8.000893 38 H 7.960792 10.200345 5.828472 3.488161 8.998032 39 H 6.553275 8.562943 4.881167 3.491555 7.378190 40 H 5.082688 7.124952 2.510173 5.649857 6.142120 41 H 4.087129 4.311840 4.908374 10.601511 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227622 4.916969 5.465817 21 C 8.277808 6.320309 6.464059 6.130410 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873887 23 C 9.144787 7.595422 7.558365 7.516199 7.905338 24 C 8.270972 6.769337 6.535600 6.570653 6.833227 25 C 7.307357 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520502 6.465013 6.754728 6.299437 7.054214 38 H 9.978337 8.251563 8.485370 8.259167 8.860077 39 H 8.524673 7.238996 6.883358 7.046531 7.167082 40 H 6.771539 5.112197 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717157 3.032712 2.500882 3.717197 1.402932 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976493 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827462 6.574172 11.411026 7.713875 32 H 6.739375 7.894310 6.994673 8.745341 7.059652 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363917 29 C 10.783242 11.777612 11.630054 10.452832 9.326676 30 C 10.267815 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035400 10.113939 9.080406 7.826866 32 H 7.815037 8.242705 7.965922 7.218406 6.735232 33 H 9.003841 9.957540 10.011645 9.117086 8.071536 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384377 7.524868 6.151454 36 H 2.939957 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317745 6.351707 42 H 11.861977 12.843986 12.667139 11.470237 10.367497 43 H 11.001612 12.151910 12.251219 11.212005 9.959651 44 H 7.011068 8.165893 8.486419 7.727023 6.498552 45 H 5.331025 6.429756 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450595 11.100087 10.459760 38 H 9.979025 10.546940 11.932385 12.768459 12.311794 39 H 8.082398 8.108501 9.392283 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080035 8.276672 9.182666 5.566867 6.814253 38 H 10.967365 8.990334 10.795869 6.949314 8.936979 39 H 9.379711 7.272031 9.393630 4.964573 8.061609 40 H 7.076894 6.391876 7.492070 2.708589 5.603828 41 H 3.371056 5.069984 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256692 5.387789 42 H 11.086179 12.184632 13.839235 11.506456 9.451109 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972019 7.013507 8.967400 8.253076 6.073558 45 H 4.766375 5.423572 7.242290 6.626342 4.570953 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117397 48 H 6.732830 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755043015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211159235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000027 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2862 2407. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000184 -0.000003297 -0.000002175 2 9 -0.000000395 -0.000001556 -0.000000918 3 9 0.000002383 0.000003128 0.000001476 4 8 0.000000702 0.000000837 0.000000355 5 7 -0.000002151 0.000000769 0.000000896 6 7 -0.000002357 0.000001514 0.000001628 7 7 -0.000002948 0.000002361 0.000002285 8 7 0.000000408 -0.000000973 -0.000000739 9 7 -0.000000069 0.000001705 0.000001123 10 6 -0.000002867 0.000002415 0.000002342 11 6 -0.000002431 0.000001369 0.000001639 12 6 -0.000001590 -0.000000522 0.000000092 13 6 0.000000263 -0.000000010 -0.000000141 14 6 0.000000778 -0.000001399 -0.000001018 15 6 0.000002548 -0.000001040 -0.000001291 16 6 0.000000345 -0.000001684 -0.000001353 17 6 -0.000000480 -0.000002843 -0.000001801 18 6 -0.000000029 -0.000001653 -0.000001040 19 6 0.000000011 0.000001060 0.000000823 20 6 -0.000000050 -0.000000944 -0.000000529 21 6 -0.000000866 -0.000001378 -0.000000802 22 6 -0.000000817 -0.000000757 -0.000000290 23 6 -0.000000164 0.000000496 0.000000295 24 6 0.000000737 0.000000939 0.000000387 25 6 0.000000713 0.000000240 0.000000040 26 6 0.000000574 0.000000371 0.000000109 27 6 0.000001394 0.000001562 0.000000640 28 6 0.000001664 0.000001933 0.000000993 29 6 0.000001356 0.000001251 0.000000455 30 6 0.000000628 0.000000050 -0.000000169 31 6 0.000000150 -0.000000360 -0.000000180 32 1 -0.000003212 0.000003208 0.000002903 33 1 -0.000002359 0.000000881 0.000001190 34 1 0.000000589 0.000000469 0.000000274 35 1 0.000000398 -0.000002005 -0.000001458 36 1 -0.000000795 -0.000003575 -0.000002160 37 1 -0.000001522 -0.000002293 -0.000001167 38 1 -0.000001488 -0.000001127 -0.000000381 39 1 0.000001362 0.000001843 0.000000908 40 1 0.000001353 0.000000653 0.000000069 41 1 0.000001610 0.000002152 0.000001010 42 1 0.000001602 0.000001600 0.000000670 43 1 0.000000288 -0.000000560 -0.000000460 44 1 -0.000001940 -0.000001014 -0.000000281 45 1 -0.000001832 -0.000000713 0.000000014 46 1 0.000002904 -0.000000340 -0.000000967 47 1 0.000002938 -0.000001940 -0.000002029 48 1 0.000002846 -0.000000823 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000032 Search for a local minimum. Step number 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= -3.64D-12 DEPred=-1.36D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.76524046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 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0.00000 0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000016 0.000004 NO Predicted change in Energy=-5.954278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044066 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947820 7 7 0 2.723925 12.460366 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815124 4.275752 11.919162 10 6 0 3.051921 11.675316 5.531694 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423706 10.051640 22 6 0 0.858295 5.861482 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254650 5.360316 8.967731 25 6 0 1.298014 5.921775 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904334 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832305 12.479280 3.452394 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739348 7.102443 8.975453 37 1 0 -0.985508 6.858430 10.482489 38 1 0 0.698651 5.841861 11.965734 39 1 0 3.168191 4.945520 8.554070 40 1 0 1.458384 5.944531 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428219 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338194 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058119 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562090 3.992309 5.022230 3.733600 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664034 10.771541 6.005364 6.943315 22 C 6.076017 9.885451 11.550581 6.884260 7.844891 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058394 25 C 4.973171 7.935837 8.919432 4.408855 6.047628 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558653 4.701456 3.121802 33 H 6.741803 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783305 37 H 4.427795 8.671778 11.301110 6.508267 7.186879 38 H 6.778390 10.746526 12.590831 7.903388 8.684944 39 H 7.116039 9.694859 9.675322 5.733495 7.398526 40 H 4.910517 7.321674 7.927380 3.573668 5.574351 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117379 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828676 3.158156 10.330159 6.702249 16 C 4.694709 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249062 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428018 8.687581 3.724285 4.831489 7.607530 22 C 7.140826 9.393397 4.867667 3.508739 8.206809 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278095 8.416229 4.238682 3.510313 7.233341 25 C 5.461840 7.628920 2.857961 4.833288 6.554364 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306025 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788531 6.517170 12.725477 5.426386 29 C 6.075605 5.274465 7.189313 13.820897 6.123898 30 C 5.844861 5.255016 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789313 9.014138 4.065520 5.637404 8.000849 38 H 7.960759 10.200311 5.828469 3.488161 8.997996 39 H 6.553318 8.562992 4.881170 3.491554 7.378240 40 H 5.082737 7.125004 2.510178 5.649857 6.142174 41 H 4.087121 4.311842 4.908375 10.601510 4.392286 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837732 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607502 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227621 4.916969 5.465816 21 C 8.277785 6.320290 6.464048 6.130406 6.765717 22 C 9.145655 7.396421 7.525150 7.324776 7.873888 23 C 9.144789 7.595420 7.558363 7.516197 7.905335 24 C 8.270996 6.769350 6.535608 6.570654 6.833222 25 C 7.307382 5.578870 5.286460 5.210646 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332342 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077256 5.684891 5.841258 4.953399 5.698798 37 H 8.520460 6.464981 6.754708 6.299430 7.054218 38 H 9.978305 8.251540 8.485355 8.259162 8.860080 39 H 8.524714 7.239021 6.883372 7.046534 7.167074 40 H 6.771585 5.112228 4.579745 4.582269 4.737705 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323755 6.092044 5.430716 6.189909 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574170 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085521 4.956765 9.801682 6.065376 45 H 2.553872 3.867063 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534196 4.422469 9.434044 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911558 10.035389 10.113937 9.080413 7.826873 32 H 7.815013 8.242684 7.965927 7.218439 6.735265 33 H 9.003819 9.957521 10.011647 9.117108 8.071558 34 H 5.037907 5.927023 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579662 7.317754 6.351717 42 H 11.861966 12.843976 12.667137 11.470245 10.367507 43 H 11.001601 12.151900 12.251217 11.212012 9.959659 44 H 7.011051 8.165879 8.486418 7.727036 6.498566 45 H 5.331005 6.429740 6.739303 6.040892 4.858997 46 H 6.418156 7.396986 7.259352 6.092504 4.865222 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219948 7.009746 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273423 9.077523 10.450577 11.100068 10.459740 38 H 9.979010 10.546925 11.932369 12.768444 12.311779 39 H 8.082413 8.108518 9.392299 10.531090 10.517891 40 H 5.845044 6.076022 7.420156 8.429821 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080015 8.276627 9.182626 5.566849 6.814246 38 H 10.967350 8.990297 10.795839 6.949301 8.936974 39 H 9.379725 7.272087 9.393668 4.964587 8.061613 40 H 7.076911 6.391934 7.492112 2.708613 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770671 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143964 2.625829 3.063587 47 H 4.436293 8.521726 6.748875 3.875791 2.519324 48 H 3.083327 7.767554 5.618459 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256710 5.387812 42 H 11.086178 12.184612 13.839219 11.506472 9.451127 43 H 9.709744 11.110094 13.067578 11.484913 9.192088 44 H 5.972012 7.013476 8.967378 8.253099 6.073585 45 H 4.766367 5.423537 7.242266 6.626368 4.570986 46 H 5.816784 6.864190 8.428456 6.312113 3.970615 47 H 5.434134 7.013627 8.902079 7.516022 5.117380 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540990 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756556613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212672755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000018 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000284 -0.000003269 -0.000002102 2 9 -0.000000485 -0.000001521 -0.000000918 3 9 0.000002374 0.000003118 0.000001497 4 8 0.000000688 0.000000879 0.000000404 5 7 -0.000002136 0.000000775 0.000001107 6 7 -0.000002398 0.000001443 0.000001561 7 7 -0.000002981 0.000002386 0.000002311 8 7 0.000000450 -0.000001029 -0.000000804 9 7 -0.000000022 0.000001655 0.000001171 10 6 -0.000002905 0.000002418 0.000002376 11 6 -0.000002495 0.000001265 0.000001397 12 6 -0.000001460 -0.000000277 0.000000165 13 6 0.000000153 -0.000000123 -0.000000080 14 6 0.000000870 -0.000001268 -0.000001101 15 6 0.000002474 -0.000001112 -0.000001379 16 6 0.000000401 -0.000001761 -0.000001212 17 6 -0.000000446 -0.000002886 -0.000001794 18 6 -0.000000058 -0.000001585 -0.000001085 19 6 -0.000000278 0.000001270 0.000000569 20 6 -0.000000075 -0.000000899 -0.000000651 21 6 -0.000000846 -0.000001454 -0.000000630 22 6 -0.000000780 -0.000000807 -0.000000319 23 6 0.000000049 0.000000372 0.000000360 24 6 0.000000733 0.000000944 0.000000604 25 6 0.000000800 0.000000258 -0.000000010 26 6 0.000000648 0.000000344 0.000000067 27 6 0.000001303 0.000001537 0.000000731 28 6 0.000001699 0.000001978 0.000000839 29 6 0.000001309 0.000001231 0.000000515 30 6 0.000000588 0.000000045 -0.000000096 31 6 0.000000296 -0.000000369 -0.000000366 32 1 -0.000003192 0.000003186 0.000002940 33 1 -0.000002347 0.000000903 0.000001184 34 1 0.000000564 0.000000526 0.000000146 35 1 0.000000438 -0.000002031 -0.000001452 36 1 -0.000000860 -0.000003551 -0.000002163 37 1 -0.000001539 -0.000002334 -0.000001169 38 1 -0.000001517 -0.000001143 -0.000000419 39 1 0.000001342 0.000001896 0.000000893 40 1 0.000001365 0.000000670 0.000000099 41 1 0.000001627 0.000002137 0.000001034 42 1 0.000001617 0.000001596 0.000000662 43 1 0.000000302 -0.000000565 -0.000000445 44 1 -0.000001910 -0.000001062 -0.000000179 45 1 -0.000001819 -0.000000716 -0.000000040 46 1 0.000002939 -0.000000333 -0.000000947 47 1 0.000002962 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000824 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000041 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= 4.96D-11 DEPred=-5.95D-12 R=-8.32D+00 Trust test=-8.32D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.35902439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 -0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 -0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.207065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979337 6.700015 2 9 0 -2.025395 10.793244 2.825098 3 9 0 2.451659 9.492839 0.044057 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086029 11.149279 5.102093 6 7 0 2.097043 10.862112 5.947820 7 7 0 2.723941 12.460353 4.473061 8 7 0 -0.528070 7.361690 6.474259 9 7 0 3.815125 4.275758 11.919165 10 6 0 3.051932 11.675309 5.531690 11 6 0 1.478436 12.094208 4.228374 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387628 8.317746 4.367630 15 6 0 -1.372946 7.095183 3.442901 16 6 0 -1.517967 7.870665 5.795372 17 6 0 -2.201399 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762378 19 6 0 3.017750 4.747224 11.215795 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088990 6.423666 10.051639 22 6 0 0.858275 5.861443 10.892575 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254671 5.360361 8.967738 25 6 0 1.298034 5.921817 8.135594 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196452 9.331173 2.025183 28 6 0 1.340227 9.811698 0.731400 29 6 0 0.380223 10.610014 0.125273 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018664 11.706864 6.015549 33 1 0 0.832323 12.479269 3.452382 34 1 0 0.863561 7.954281 5.347328 35 1 0 -2.244385 8.950303 4.120633 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985547 6.858355 10.482486 38 1 0 0.698614 5.841790 11.965729 39 1 0 3.168229 4.945599 8.554081 40 1 0 1.458420 5.944604 7.063059 41 1 0 1.968569 8.716723 2.471408 42 1 0 0.527752 10.969053 -0.887543 43 1 0 -1.546210 11.552202 0.428219 44 1 0 -0.971797 11.058753 4.865908 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491644 6.482801 3.646401 47 1 0 -2.267373 6.486090 3.597066 48 1 0 -1.343696 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872006 5.494767 2.820818 0.000000 6 N 5.900392 5.172102 6.070839 3.049363 1.349025 7 N 7.599725 5.296341 5.338197 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042054 8.930293 10.058117 10 C 7.183446 5.820905 5.936129 3.981185 2.079912 11 C 6.562102 3.992308 5.022230 3.733592 1.345459 12 C 4.052535 3.007925 5.791909 2.422979 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744945 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307131 8.760775 4.033853 5.280177 19 C 8.185551 11.506150 12.151093 7.896969 9.060640 20 C 3.980607 7.581422 9.433486 4.692538 5.971663 21 C 4.701471 8.664051 10.771556 6.005381 6.943348 22 C 6.076017 9.885464 11.550595 6.884275 7.844919 23 C 6.760733 10.151470 11.126325 6.686706 7.898273 24 C 6.290507 9.250256 9.836070 5.538516 7.058364 25 C 4.973173 7.935827 8.919418 4.408840 6.047596 26 C 5.252983 2.376875 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575623 28 C 7.601593 4.083432 1.345136 4.031297 4.577848 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921914 2.347262 3.613300 4.794862 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972927 6.895240 6.558668 4.701455 3.121802 33 H 6.741816 3.376791 4.812243 4.220640 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783318 37 H 4.427793 8.671807 11.301136 6.508295 7.186938 38 H 6.778389 10.746547 12.590853 7.903409 8.684988 39 H 7.116042 9.694840 9.675297 5.733471 7.398474 40 H 4.910522 7.321652 7.927350 3.573632 5.574289 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884020 4.509231 2.597788 5.988425 6.018297 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116296 2.312027 6.117384 3.363946 2.073313 45 H 3.467062 3.840518 6.736786 2.723478 2.044203 46 H 4.223228 4.648317 5.540780 2.597673 5.136546 47 H 3.519785 4.382473 6.628248 3.930017 5.937655 48 H 4.645530 3.479585 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609526 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701333 6.828671 3.158159 10.330164 6.702248 16 C 4.694710 6.388077 1.303779 8.880657 5.952212 17 C 5.970725 7.986581 2.304866 7.760596 7.291206 18 C 5.179651 7.298708 1.376074 6.856900 6.481160 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543229 7.773826 2.454793 5.390106 6.759358 21 C 6.428054 8.687618 3.724289 4.831488 7.607567 22 C 7.140857 9.393428 4.867670 3.508739 8.206841 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278059 8.416188 4.238680 3.510313 7.233299 25 C 5.461802 7.628880 2.857958 4.833288 6.554322 26 C 3.973128 4.237702 4.397291 11.261239 4.555881 27 C 4.306034 4.256418 5.162084 11.415146 4.607969 28 C 5.374679 4.788534 6.517169 12.725480 5.426395 29 C 6.075614 5.274469 7.189313 13.820899 6.123906 30 C 5.844867 5.255018 6.664907 13.702744 6.084067 31 C 4.863506 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215207 4.952781 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878424 3.348575 7.721188 8.143075 37 H 6.789376 9.014204 4.065528 5.637402 8.000916 38 H 7.960808 10.200363 5.828473 3.488160 8.998050 39 H 6.553256 8.562922 4.881166 3.491555 7.378168 40 H 5.082665 7.124929 2.510171 5.649856 6.142096 41 H 4.087132 4.311840 4.908374 10.601512 4.392293 42 H 7.014008 5.981914 8.265830 14.819541 6.933746 43 H 6.649475 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740974 9.136072 3.755716 46 H 5.583565 6.837725 2.961512 9.584254 6.563032 47 H 6.612394 7.834054 3.474204 10.542281 7.678918 48 H 6.031914 6.810611 4.159312 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731241 4.782363 3.914766 4.693072 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230872 20 C 7.302621 5.296240 5.227623 4.916970 5.465817 21 C 8.277819 6.320317 6.464064 6.130412 6.765714 22 C 9.145684 7.396443 7.525165 7.324781 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905339 24 C 8.270962 6.769330 6.535597 6.570652 6.833230 25 C 7.307347 5.578847 5.286447 5.210644 5.525603 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499371 5.047048 4.346427 5.135892 5.141429 30 C 4.216908 4.365987 3.844300 4.425987 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818220 34 H 4.332335 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684903 5.841263 4.953399 5.698792 37 H 8.520521 6.465028 6.754737 6.299440 7.054212 38 H 9.978352 8.251573 8.485376 8.259169 8.860076 39 H 8.524655 7.238984 6.883350 7.046529 7.167087 40 H 6.771519 5.112182 4.579715 4.582262 4.737721 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323756 6.092047 5.430716 6.189907 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718162 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577019 8.976494 8.526250 12.819069 9.499195 30 C 5.863993 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739376 7.894316 6.994676 8.745340 7.059654 33 H 5.679146 7.568718 7.151869 11.172788 7.997381 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048100 9.606400 13.834813 10.572077 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365429 5.085531 4.956770 9.801681 6.065379 45 H 2.553875 3.867076 3.481358 8.045468 4.411942 46 H 2.756372 4.800559 4.171948 8.521960 5.053760 47 H 2.703925 4.534186 4.422465 9.434046 5.598214 48 H 3.435145 5.727663 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954987 7.855397 6.654577 27 C 8.633073 9.528066 9.278426 8.067605 6.997939 28 C 10.019395 10.912665 10.638101 9.406799 8.363913 29 C 10.783247 11.777617 11.630054 10.452828 9.326672 30 C 10.267820 11.365257 11.381504 10.296972 9.078108 31 C 8.911574 10.035404 10.113939 9.080402 7.826862 32 H 7.815051 8.242717 7.965922 7.218393 6.735219 33 H 9.003852 9.957548 10.011645 9.117077 8.071526 34 H 5.037923 5.927036 5.773606 4.665938 3.477657 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939955 4.261262 5.278523 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182393 8.961107 8.579664 7.317741 6.351702 42 H 11.861982 12.843991 12.667139 11.470233 10.367494 43 H 11.001617 12.151915 12.251219 11.212002 9.959648 44 H 7.011076 8.165899 8.486418 7.727017 6.498545 45 H 5.331034 6.429763 6.739303 6.040870 4.858971 46 H 6.418154 7.396987 7.259359 6.092516 4.865234 47 H 6.812545 7.961427 8.093350 7.110575 5.799032 48 H 7.820030 8.912544 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219960 7.009756 7.080834 33 H 3.016661 3.475629 3.844170 3.842936 3.421601 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588924 10.018010 9.196487 37 H 8.273451 9.077550 10.450604 11.100096 10.459769 38 H 9.979032 10.546947 11.932392 12.768466 12.311801 39 H 8.082391 8.108494 9.392275 10.531067 10.517869 40 H 5.845016 6.075991 7.420127 8.429794 8.270158 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330418 3.686629 4.789001 5.494759 5.261224 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207448 3.968767 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948037 4.905845 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826259 8.696701 8.495383 5.183620 5.218129 37 H 9.080043 8.276696 9.182684 5.566875 6.814256 38 H 10.967372 8.990354 10.795883 6.949320 8.936981 39 H 9.379704 7.272007 9.393613 4.964566 8.061607 40 H 7.076886 6.391851 7.492051 2.708577 5.603825 41 H 3.371056 5.069987 4.050940 3.173843 4.530286 42 H 3.392062 7.770683 4.605264 6.933631 6.069755 43 H 2.137511 7.887331 3.957579 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549038 3.051991 46 H 4.262054 7.297025 6.143953 2.625831 3.063587 47 H 4.436293 8.521726 6.748870 3.875791 2.519325 48 H 3.083325 7.767557 5.618451 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325203 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755956 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738289 10.001008 7.256684 5.387778 42 H 11.086179 12.184640 13.839242 11.506449 9.451100 43 H 9.709748 11.110122 13.067600 11.484893 9.192065 44 H 5.972023 7.013521 8.967410 8.253065 6.073545 45 H 4.766381 5.423588 7.242301 6.626330 4.570937 46 H 5.816780 6.864185 8.428454 6.312130 3.970637 47 H 5.434122 7.013606 8.902063 7.516042 5.117407 48 H 6.732827 8.113099 9.909842 8.021481 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946334 4.501835 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459278 6.096526 4.759946 4.396381 47 H 4.917930 6.929747 6.018900 4.919118 4.841877 48 H 3.562172 5.192644 4.591943 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754279125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210395392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 -0.000003309 -0.000002143 2 9 -0.000000421 -0.000001551 -0.000000907 3 9 0.000002387 0.000003128 0.000001475 4 8 0.000000688 0.000000830 0.000000353 5 7 -0.000002167 0.000000672 0.000000962 6 7 -0.000002391 0.000001542 0.000001575 7 7 -0.000002862 0.000002356 0.000002350 8 7 0.000000442 -0.000000974 -0.000000770 9 7 -0.000000121 0.000001737 0.000001077 10 6 -0.000002874 0.000002445 0.000002298 11 6 -0.000002444 0.000001376 0.000001653 12 6 -0.000001567 -0.000000510 0.000000107 13 6 0.000000280 -0.000000015 -0.000000134 14 6 0.000000786 -0.000001398 -0.000001039 15 6 0.000002551 -0.000001031 -0.000001285 16 6 0.000000386 -0.000001712 -0.000001290 17 6 -0.000000562 -0.000002824 -0.000001796 18 6 -0.000000036 -0.000001624 -0.000001126 19 6 0.000000148 0.000000979 0.000000943 20 6 -0.000000034 -0.000000959 -0.000000478 21 6 -0.000000915 -0.000001356 -0.000000795 22 6 -0.000000868 -0.000000733 -0.000000284 23 6 -0.000000171 0.000000499 0.000000291 24 6 0.000000749 0.000000940 0.000000336 25 6 0.000000715 0.000000246 -0.000000028 26 6 0.000000533 0.000000390 0.000000124 27 6 0.000001391 0.000001562 0.000000648 28 6 0.000001672 0.000001942 0.000000971 29 6 0.000001322 0.000001263 0.000000475 30 6 0.000000640 0.000000037 -0.000000158 31 6 0.000000213 -0.000000370 -0.000000230 32 1 -0.000003217 0.000003206 0.000002903 33 1 -0.000002393 0.000000894 0.000001150 34 1 0.000000588 0.000000478 0.000000271 35 1 0.000000391 -0.000002005 -0.000001459 36 1 -0.000000784 -0.000003575 -0.000002161 37 1 -0.000001506 -0.000002292 -0.000001177 38 1 -0.000001486 -0.000001122 -0.000000353 39 1 0.000001377 0.000001828 0.000000900 40 1 0.000001342 0.000000649 0.000000080 41 1 0.000001618 0.000002146 0.000001017 42 1 0.000001605 0.000001599 0.000000671 43 1 0.000000294 -0.000000565 -0.000000458 44 1 -0.000001942 -0.000001009 -0.000000289 45 1 -0.000001833 -0.000000703 -0.000000001 46 1 0.000002902 -0.000000339 -0.000000967 47 1 0.000002934 -0.000001945 -0.000002031 48 1 0.000002846 -0.000000825 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001479 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 0.000000039 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= -5.05D-11 DEPred=-1.21D-11 R= 4.18D+00 Trust test= 4.18D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.78638241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 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D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000022 0.000004 NO Predicted change in Energy=-1.013453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979336 6.700013 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097037 10.862110 5.947821 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275756 11.919163 10 6 0 3.051923 11.675313 5.531695 11 6 0 1.478424 12.094215 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442898 16 6 0 -1.517967 7.870659 5.795368 17 6 0 -2.201397 7.295548 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423703 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036641 5.325515 10.352124 24 6 0 2.254653 5.360321 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731406 29 6 0 0.380229 10.610022 0.125277 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018655 11.706868 6.015553 33 1 0 0.832308 12.479279 3.452395 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739349 7.102439 8.975452 37 1 0 -0.985512 6.858424 10.482488 38 1 0 0.698648 5.841856 11.965733 39 1 0 3.168196 4.945530 8.554071 40 1 0 1.458387 5.944539 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971803 11.058746 4.865904 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267368 6.486082 3.597058 48 1 0 -1.343686 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793551 0.000000 5 N 5.409642 3.872007 5.494762 2.820820 0.000000 6 N 5.900385 5.172102 6.070828 3.049361 1.349025 7 N 7.599717 5.296342 5.338194 4.397079 2.190286 8 N 2.553981 5.228184 7.400546 2.733885 4.339813 9 N 9.345938 12.621066 13.042051 8.930290 10.058116 10 C 7.183438 5.820905 5.936119 3.981186 2.079912 11 C 6.562093 3.992310 5.022231 3.733600 1.345459 12 C 4.052527 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650537 2.942637 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760774 4.033850 5.280171 19 C 8.185550 11.506147 12.151090 7.896967 9.060639 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771542 6.005365 6.943316 22 C 6.076017 9.885451 11.550582 6.884261 7.844891 23 C 6.760732 10.151467 11.126323 6.686703 7.898270 24 C 6.290505 9.250264 9.836081 5.538526 7.058388 25 C 4.973171 7.935836 8.919431 4.408853 6.047623 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577844 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972920 6.895240 6.558655 4.701455 3.121802 33 H 6.741806 3.376794 4.812251 4.220650 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671780 11.301112 6.508269 7.186883 38 H 6.778390 10.746527 12.590832 7.903389 8.684946 39 H 7.116039 9.694857 9.675319 5.733492 7.398518 40 H 4.910517 7.321672 7.927377 3.573664 5.574343 41 H 6.562864 4.515395 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597788 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116288 2.312026 6.117378 3.363946 2.073313 45 H 3.467052 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648318 5.540790 2.597673 5.136548 47 H 3.519793 4.382470 6.628255 3.930017 5.937655 48 H 4.645535 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369988 0.000000 9 N 9.054767 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837580 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158157 10.330160 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970715 7.986571 2.304866 7.760596 7.291196 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123491 10.249057 6.472282 1.163106 8.961505 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206808 23 C 7.074986 9.270473 5.075588 2.592414 8.036620 24 C 6.278087 8.416221 4.238682 3.510313 7.233333 25 C 5.461833 7.628913 2.857961 4.833288 6.554356 26 C 3.973124 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162084 11.415143 4.607963 28 C 5.374670 4.788532 6.517169 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255017 6.664906 13.702741 6.084063 31 C 4.863503 4.757730 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833178 8.878411 3.348575 7.721185 8.143063 37 H 6.789317 9.014142 4.065521 5.637404 8.000853 38 H 7.960761 10.200312 5.828469 3.488161 8.997997 39 H 6.553308 8.562981 4.881170 3.491554 7.378228 40 H 5.082727 7.124994 2.510177 5.649857 6.142164 41 H 4.087122 4.311841 4.908375 10.601509 4.392286 42 H 7.014000 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951441 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584249 6.563033 47 H 6.612393 7.834058 3.474205 10.542281 7.678919 48 H 6.031910 6.810614 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881936 8.854905 8.891194 9.230869 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320292 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270990 6.769347 6.535606 6.570654 6.833223 25 C 7.307376 5.578867 5.286459 5.210646 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520464 6.464985 6.754710 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524705 7.239016 6.883370 7.046534 7.167077 40 H 6.771576 5.112223 4.579742 4.582268 4.737708 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717156 3.032715 2.500882 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894307 6.994671 8.745341 7.059650 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144300 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611382 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761322 8.637666 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801681 6.065376 45 H 2.553872 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521955 5.053758 47 H 2.703927 4.534194 4.422469 9.434046 5.598217 48 H 3.435145 5.727666 5.398547 10.192752 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997951 28 C 10.019380 10.912652 10.638098 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326683 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815013 8.242682 7.965921 7.218429 6.735256 33 H 9.003821 9.957522 10.011644 9.117103 8.071553 34 H 5.037908 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289149 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961094 8.579662 7.317752 6.351716 42 H 11.861967 12.843977 12.667137 11.470243 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165881 8.486417 7.727034 6.498564 45 H 5.331007 6.429741 6.739302 6.040889 4.858994 46 H 6.418156 7.396987 7.259354 6.092506 4.865224 47 H 6.812557 7.961437 8.093351 7.110566 5.799022 48 H 7.820031 8.912543 8.891827 7.767232 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009748 7.080829 33 H 3.016670 3.475638 3.844177 3.842942 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100070 10.459743 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108515 9.392297 10.531087 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022316 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905852 0.000000 35 H 2.820245 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696689 8.495370 5.183616 5.218130 37 H 9.080017 8.276631 9.182630 5.566851 6.814246 38 H 10.967351 8.990298 10.795841 6.949302 8.936975 39 H 9.379722 7.272074 9.393660 4.964585 8.061613 40 H 7.076909 6.391922 7.492104 2.708609 5.603832 41 H 3.371056 5.069978 4.050949 3.173844 4.530288 42 H 3.392062 7.770673 4.605269 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618459 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738265 10.000988 7.256707 5.387808 42 H 11.086178 12.184614 13.839221 11.506470 9.451124 43 H 9.709745 11.110096 13.067580 11.484911 9.192085 44 H 5.972016 7.013480 8.967381 8.253095 6.073581 45 H 4.766369 5.423541 7.242269 6.626363 4.570981 46 H 5.816782 6.864190 8.428457 6.312116 3.970618 47 H 5.434132 7.013626 8.902079 7.516026 5.117384 48 H 6.732832 8.113101 9.909843 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756686460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212802624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1738 1601. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2029 58. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000394 -0.000003237 -0.000002106 2 9 -0.000000503 -0.000001513 -0.000000910 3 9 0.000002392 0.000003114 0.000001488 4 8 0.000000654 0.000000876 0.000000446 5 7 -0.000001964 0.000000748 0.000001229 6 7 -0.000002550 0.000001500 0.000001404 7 7 -0.000002884 0.000002501 0.000002247 8 7 0.000000342 -0.000001027 -0.000000720 9 7 -0.000000063 0.000001677 0.000001134 10 6 -0.000002920 0.000002309 0.000002494 11 6 -0.000002710 0.000001141 0.000001400 12 6 -0.000001388 -0.000000173 0.000000190 13 6 0.000000135 -0.000000148 -0.000000102 14 6 0.000000877 -0.000001234 -0.000001154 15 6 0.000002471 -0.000001116 -0.000001390 16 6 0.000000574 -0.000001833 -0.000001141 17 6 -0.000000399 -0.000002911 -0.000001745 18 6 0.000000046 -0.000001564 -0.000001252 19 6 -0.000000077 0.000001155 0.000000751 20 6 -0.000000092 -0.000000903 -0.000000648 21 6 -0.000000866 -0.000001437 -0.000000698 22 6 -0.000000905 -0.000000751 -0.000000271 23 6 0.000000004 0.000000398 0.000000288 24 6 0.000000735 0.000000959 0.000000477 25 6 0.000000723 0.000000301 -0.000000030 26 6 0.000000649 0.000000342 0.000000054 27 6 0.000001258 0.000001542 0.000000771 28 6 0.000001703 0.000001972 0.000000842 29 6 0.000001305 0.000001239 0.000000506 30 6 0.000000554 0.000000051 -0.000000061 31 6 0.000000370 -0.000000411 -0.000000392 32 1 -0.000003156 0.000003200 0.000002945 33 1 -0.000002326 0.000000921 0.000001179 34 1 0.000000578 0.000000536 0.000000107 35 1 0.000000435 -0.000002035 -0.000001451 36 1 -0.000000880 -0.000003550 -0.000002153 37 1 -0.000001526 -0.000002343 -0.000001160 38 1 -0.000001503 -0.000001150 -0.000000380 39 1 0.000001371 0.000001877 0.000000899 40 1 0.000001371 0.000000660 0.000000137 41 1 0.000001626 0.000002141 0.000001025 42 1 0.000001622 0.000001599 0.000000651 43 1 0.000000301 -0.000000563 -0.000000449 44 1 -0.000001906 -0.000001082 -0.000000162 45 1 -0.000001825 -0.000000709 -0.000000076 46 1 0.000002937 -0.000000329 -0.000000946 47 1 0.000002962 -0.000001916 -0.000002015 48 1 0.000002844 -0.000000826 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001481 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 0.000000044 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.50D-11 DEPred=-1.01D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.40818194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.132938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025395 10.793245 2.825098 3 9 0 2.451657 9.492838 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086030 11.149277 5.102094 6 7 0 2.097043 10.862109 5.947822 7 7 0 2.723945 12.460349 4.473063 8 7 0 -0.528070 7.361691 6.474258 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051933 11.675304 5.531693 11 6 0 1.478439 12.094206 4.228376 12 6 0 -0.145744 10.401607 5.140512 13 6 0 -0.086174 9.166727 4.198456 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372947 7.095184 3.442901 16 6 0 -1.517968 7.870664 5.795372 17 6 0 -2.201400 7.295543 8.057924 18 6 0 -0.887283 7.037198 7.762377 19 6 0 3.017751 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088991 6.423665 10.051638 22 6 0 0.858274 5.861443 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254673 5.360365 8.967739 25 6 0 1.298036 5.921821 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811698 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018665 11.706858 6.015553 33 1 0 0.832328 12.479268 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950304 4.120634 36 1 0 -2.739355 7.102430 8.975450 37 1 0 -0.985549 6.858352 10.482485 38 1 0 0.698612 5.841788 11.965729 39 1 0 3.168232 4.945605 8.554082 40 1 0 1.458422 5.944608 7.063059 41 1 0 1.968568 8.716722 2.471407 42 1 0 0.527750 10.969053 -0.887543 43 1 0 -1.546211 11.552203 0.428219 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284875 10.075116 6.172403 46 1 0 -0.491646 6.482801 3.646399 47 1 0 -2.267375 6.486091 3.597065 48 1 0 -1.343698 7.408183 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872008 5.494768 2.820817 0.000000 6 N 5.900393 5.172103 6.070841 3.049362 1.349025 7 N 7.599727 5.296344 5.338199 4.397071 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339811 9 N 9.345939 12.621068 13.042054 8.930293 10.058113 10 C 7.183447 5.820907 5.936131 3.981183 2.079912 11 C 6.562104 3.992311 5.022230 3.733591 1.345459 12 C 4.052537 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744944 3.805657 5.650530 2.942638 5.023461 16 C 1.736255 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296616 9.523714 4.946850 5.864759 18 C 2.542175 6.307132 8.760774 4.033853 5.280176 19 C 8.185551 11.506149 12.151093 7.896970 9.060636 20 C 3.980607 7.581422 9.433486 4.692538 5.971660 21 C 4.701471 8.664051 10.771556 6.005382 6.943347 22 C 6.076016 9.885464 11.550596 6.884275 7.844917 23 C 6.760733 10.151470 11.126325 6.686706 7.898269 24 C 6.290508 9.250255 9.836069 5.538515 7.058359 25 C 4.973174 7.935827 8.919417 4.408839 6.047592 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845135 3.620721 2.354894 4.943828 5.055465 30 C 6.921915 2.347262 3.613300 4.794861 4.640922 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972927 6.895242 6.558671 4.701454 3.121802 33 H 6.741819 3.376794 4.812243 4.220639 2.134196 34 H 4.089756 4.771522 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783320 37 H 4.427793 8.671807 11.301137 6.508296 7.186938 38 H 6.778389 10.746547 12.590854 7.903410 8.684987 39 H 7.116042 9.694839 9.675295 5.733470 7.398467 40 H 4.910522 7.321651 7.927349 3.573630 5.574283 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884020 4.509231 2.597789 5.988425 6.018299 43 H 7.362235 2.559426 4.513481 5.764925 5.379233 44 H 4.116300 2.312027 6.117383 3.363946 2.073313 45 H 3.467064 3.840517 6.736787 2.723478 2.044203 46 H 4.223227 4.648317 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645529 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369984 0.000000 9 N 9.054762 11.118569 7.617961 0.000000 10 C 1.321463 1.358149 5.684374 9.804870 0.000000 11 C 2.203912 1.321067 5.609524 11.213225 2.085665 12 C 2.427736 3.594303 3.341579 9.958144 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701332 6.828671 3.158160 10.330166 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970724 7.986581 2.304866 7.760597 7.291205 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123486 10.249049 6.472283 1.163106 8.961497 20 C 5.543225 7.773823 2.454793 5.390106 6.759353 21 C 6.428051 8.687615 3.724289 4.831489 7.607564 22 C 7.140854 9.393424 4.867670 3.508739 8.206837 23 C 7.074983 9.270468 5.075589 2.592414 8.036614 24 C 6.278052 8.416181 4.238680 3.510313 7.233290 25 C 5.461796 7.628873 2.857958 4.833288 6.554314 26 C 3.973129 4.237704 4.397291 11.261239 4.555883 27 C 4.306035 4.256419 5.162084 11.415146 4.607970 28 C 5.374681 4.788536 6.517169 12.725480 5.426398 29 C 6.075616 5.274473 7.189313 13.820899 6.123910 30 C 5.844869 5.255022 6.664907 13.702744 6.084070 31 C 4.863507 4.757732 5.332415 12.488346 5.351306 32 H 2.100195 2.150191 6.305845 9.492905 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215204 4.952779 1.886205 8.089023 4.320762 35 H 5.083466 6.093352 3.317979 10.926397 6.121088 36 H 6.833188 8.878425 3.348575 7.721188 8.143074 37 H 6.789375 9.014204 4.065528 5.637403 8.000915 38 H 7.960806 10.200360 5.828473 3.488161 8.998046 39 H 6.553247 8.562912 4.881166 3.491555 7.378157 40 H 5.082657 7.124921 2.510171 5.649857 6.142087 41 H 4.087133 4.311840 4.908373 10.601512 4.392293 42 H 7.014010 5.981918 8.265830 14.819541 6.933750 43 H 6.649477 5.951447 7.426412 14.619589 6.870482 44 H 3.259905 3.972064 4.056102 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612393 7.834054 3.474205 10.542284 7.678917 48 H 6.031914 6.810612 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693071 18 C 6.607506 4.329354 4.228262 3.662575 4.347080 19 C 10.255321 8.881936 8.854907 8.891196 9.230874 20 C 7.302619 5.296239 5.227623 4.916970 5.465818 21 C 8.277817 6.320317 6.464065 6.130412 6.765714 22 C 9.145681 7.396443 7.525165 7.324781 7.873888 23 C 9.144782 7.595420 7.558365 7.516200 7.905341 24 C 8.270956 6.769328 6.535596 6.570652 6.833232 25 C 7.307342 5.578845 5.286446 5.210644 5.525604 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178252 4.690029 3.804088 4.784899 4.700319 29 C 4.499373 5.047048 4.346427 5.135892 5.141429 30 C 4.216910 4.365987 3.844300 4.425987 4.669970 31 C 3.567981 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546890 33 H 1.080694 2.850101 3.517556 4.804597 5.818220 34 H 4.332333 2.655348 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520522 6.465030 6.754738 6.299440 7.054212 38 H 9.978351 8.251574 8.485377 8.259169 8.860077 39 H 8.524648 7.238982 6.883349 7.046530 7.167089 40 H 6.771512 5.112179 4.579713 4.582262 4.737723 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323758 6.092047 5.430716 6.189907 6.113285 43 H 4.887071 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975599 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863993 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739374 7.894314 6.994672 8.745331 7.059648 33 H 5.679147 7.568720 7.151869 11.172784 7.997380 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693997 36 H 3.492115 1.080991 2.214943 6.611384 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834813 10.572077 43 H 6.508521 8.761326 8.637668 13.546559 9.826084 44 H 3.365431 5.085534 4.956772 9.801681 6.065379 45 H 2.553875 3.867077 3.481358 8.045468 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534184 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954986 7.855396 6.654576 27 C 8.633074 9.528066 9.278426 8.067604 6.997938 28 C 10.019395 10.912666 10.638101 9.406799 8.363912 29 C 10.783247 11.777617 11.630054 10.452827 9.326671 30 C 10.267820 11.365257 11.381504 10.296972 9.078107 31 C 8.911574 10.035404 10.113939 9.080401 7.826861 32 H 7.815047 8.242711 7.965913 7.218382 6.735210 33 H 9.003851 9.957547 10.011642 9.117072 8.071522 34 H 5.037924 5.927037 5.773606 4.665937 3.477656 35 H 6.797532 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278522 5.289156 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317740 6.351701 42 H 11.861982 12.843991 12.667139 11.470233 10.367493 43 H 11.001617 12.151915 12.251219 11.212001 9.959647 44 H 7.011077 8.165900 8.486418 7.727015 6.498544 45 H 5.331035 6.429763 6.739303 6.040868 4.858970 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891833 7.767242 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434320 6.219963 7.009760 7.080838 33 H 3.016661 3.475628 3.844169 3.842937 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196487 37 H 8.273452 9.077551 10.450605 11.100097 10.459770 38 H 9.979032 10.546948 11.932393 12.768467 12.311801 39 H 8.082390 8.108492 9.392274 10.531066 10.517868 40 H 5.845015 6.075990 7.420125 8.429793 8.270157 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948034 4.905844 0.000000 35 H 2.820245 7.100360 4.729304 3.486570 0.000000 36 H 7.826260 8.696699 8.495385 5.183620 5.218129 37 H 9.080044 8.276694 9.182686 5.566876 6.814256 38 H 10.967372 8.990350 10.795882 6.949321 8.936981 39 H 9.379703 7.271994 9.393607 4.964565 8.061607 40 H 7.076885 6.391841 7.492046 2.708575 5.603826 41 H 3.371056 5.069988 4.050939 3.173843 4.530286 42 H 3.392062 7.770687 4.605266 6.933631 6.069755 43 H 2.137511 7.887335 3.957582 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051990 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875791 2.519325 48 H 3.083324 7.767558 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001009 7.256683 5.387776 42 H 11.086180 12.184641 13.839243 11.506448 9.451099 43 H 9.709749 11.110123 13.067601 11.484892 9.192064 44 H 5.972027 7.013524 8.967411 8.253063 6.073543 45 H 4.766383 5.423589 7.242302 6.626328 4.570935 46 H 5.816779 6.864185 8.428455 6.312133 3.970640 47 H 5.434120 7.013605 8.902064 7.516045 5.117410 48 H 6.732826 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192643 4.591943 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754372539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210488838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3095. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3193 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3095. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2581 476. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000158 -0.000003310 -0.000002169 2 9 -0.000000410 -0.000001554 -0.000000911 3 9 0.000002376 0.000003131 0.000001483 4 8 0.000000703 0.000000834 0.000000346 5 7 -0.000002184 0.000000719 0.000000901 6 7 -0.000002348 0.000001506 0.000001645 7 7 -0.000002948 0.000002319 0.000002338 8 7 0.000000435 -0.000000979 -0.000000750 9 7 -0.000000054 0.000001696 0.000001137 10 6 -0.000002849 0.000002472 0.000002282 11 6 -0.000002389 0.000001420 0.000001633 12 6 -0.000001595 -0.000000523 0.000000096 13 6 0.000000264 -0.000000033 -0.000000130 14 6 0.000000783 -0.000001396 -0.000001013 15 6 0.000002541 -0.000001041 -0.000001290 16 6 0.000000307 -0.000001666 -0.000001385 17 6 -0.000000491 -0.000002839 -0.000001806 18 6 -0.000000054 -0.000001660 -0.000000988 19 6 0.000000012 0.000001060 0.000000824 20 6 -0.000000044 -0.000000947 -0.000000516 21 6 -0.000000865 -0.000001377 -0.000000813 22 6 -0.000000847 -0.000000742 -0.000000286 23 6 -0.000000167 0.000000496 0.000000293 24 6 0.000000744 0.000000937 0.000000362 25 6 0.000000702 0.000000244 0.000000044 26 6 0.000000566 0.000000378 0.000000121 27 6 0.000001409 0.000001561 0.000000629 28 6 0.000001666 0.000001942 0.000000977 29 6 0.000001352 0.000001250 0.000000466 30 6 0.000000637 0.000000048 -0.000000178 31 6 0.000000154 -0.000000351 -0.000000200 32 1 -0.000003232 0.000003202 0.000002899 33 1 -0.000002370 0.000000878 0.000001183 34 1 0.000000590 0.000000472 0.000000279 35 1 0.000000399 -0.000002005 -0.000001456 36 1 -0.000000784 -0.000003572 -0.000002173 37 1 -0.000001511 -0.000002290 -0.000001167 38 1 -0.000001481 -0.000001122 -0.000000379 39 1 0.000001362 0.000001833 0.000000909 40 1 0.000001352 0.000000645 0.000000062 41 1 0.000001616 0.000002148 0.000001015 42 1 0.000001603 0.000001599 0.000000675 43 1 0.000000290 -0.000000563 -0.000000457 44 1 -0.000001944 -0.000001010 -0.000000289 45 1 -0.000001837 -0.000000713 0.000000023 46 1 0.000002909 -0.000000342 -0.000000966 47 1 0.000002940 -0.000001939 -0.000002029 48 1 0.000002847 -0.000000821 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000039 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= 1.36D-11 DEPred=-1.13D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.05375796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 -0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 -0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.112632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862109 5.947820 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051924 11.675312 5.531695 11 6 0 1.478424 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088972 6.423703 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036641 5.325515 10.352124 24 6 0 2.254653 5.360322 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125277 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018656 11.706867 6.015552 33 1 0 0.832309 12.479279 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102436 8.975451 37 1 0 -0.985513 6.858423 10.482488 38 1 0 0.698648 5.841856 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458388 5.944539 7.063049 41 1 0 1.968576 8.716731 2.471412 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971802 11.058746 4.865905 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409644 3.872007 5.494762 2.820820 0.000000 6 N 5.900386 5.172102 6.070827 3.049360 1.349025 7 N 7.599718 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400546 2.733885 4.339812 9 N 9.345938 12.621066 13.042051 8.930290 10.058115 10 C 7.183440 5.820905 5.936119 3.981186 2.079912 11 C 6.562094 3.992310 5.022231 3.733600 1.345459 12 C 4.052528 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650537 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771542 6.005366 6.943316 22 C 6.076017 9.885451 11.550583 6.884261 7.844891 23 C 6.760732 10.151467 11.126323 6.686703 7.898270 24 C 6.290505 9.250263 9.836081 5.538526 7.058387 25 C 4.973171 7.935836 8.919431 4.408853 6.047622 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577844 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558655 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301112 6.508269 7.186884 38 H 6.778390 10.746527 12.590833 7.903390 8.684946 39 H 7.116039 9.694856 9.675319 5.733492 7.398516 40 H 4.910517 7.321671 7.927377 3.573664 5.574342 41 H 6.562864 4.515395 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362232 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312026 6.117378 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540790 2.597673 5.136548 47 H 3.519792 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054766 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970716 7.986572 2.304866 7.760595 7.291197 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123490 10.249056 6.472282 1.163106 8.961504 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206808 23 C 7.074985 9.270473 5.075588 2.592414 8.036619 24 C 6.278086 8.416220 4.238682 3.510313 7.233331 25 C 5.461832 7.628913 2.857961 4.833288 6.554355 26 C 3.973124 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415143 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757730 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096888 12.160638 3.145877 34 H 3.215205 4.952787 1.886204 8.089021 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878413 3.348575 7.721185 8.143064 37 H 6.789317 9.014142 4.065521 5.637404 8.000853 38 H 7.960761 10.200312 5.828469 3.488161 8.997998 39 H 6.553306 8.562980 4.881170 3.491554 7.378227 40 H 5.082726 7.124994 2.510178 5.649857 6.142162 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474205 10.542282 7.678919 48 H 6.031910 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228259 3.662574 4.347081 19 C 10.255326 8.881936 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227621 4.916969 5.465817 21 C 8.277786 6.320291 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307375 5.578866 5.286458 5.210647 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520464 6.464985 6.754711 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524704 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579741 4.582269 4.737709 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500882 3.717198 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827461 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994671 8.745340 7.059650 33 H 5.679146 7.568708 7.151864 11.172788 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747355 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546557 9.826081 44 H 3.365428 5.085525 4.956767 9.801681 6.065376 45 H 2.553873 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598217 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855406 6.654588 27 C 8.633059 9.528053 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815013 8.242682 7.965921 7.218428 6.735255 33 H 9.003821 9.957521 10.011644 9.117102 8.071553 34 H 5.037909 5.927024 5.773603 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486417 7.727033 6.498564 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812557 7.961438 8.093351 7.110567 5.799023 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009747 7.080829 33 H 3.016670 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273426 9.077526 10.450579 11.100070 10.459743 38 H 9.979012 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898439 4.950039 4.022316 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010464 4.750099 5.682125 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905852 0.000000 35 H 2.820245 7.100361 4.729304 3.486571 0.000000 36 H 7.826256 8.696691 8.495371 5.183617 5.218130 37 H 9.080017 8.276632 9.182630 5.566852 6.814246 38 H 10.967351 8.990299 10.795840 6.949303 8.936974 39 H 9.379722 7.272072 9.393659 4.964585 8.061613 40 H 7.076908 6.391920 7.492104 2.708609 5.603832 41 H 3.371056 5.069978 4.050950 3.173844 4.530288 42 H 3.392062 7.770673 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000988 7.256707 5.387808 42 H 11.086179 12.184615 13.839221 11.506470 9.451124 43 H 9.709745 11.110096 13.067579 11.484911 9.192086 44 H 5.972017 7.013481 8.967381 8.253094 6.073581 45 H 4.766371 5.423541 7.242268 6.626363 4.570980 46 H 5.816782 6.864190 8.428457 6.312117 3.970619 47 H 5.434131 7.013626 8.902079 7.516027 5.117385 48 H 6.732832 8.113101 9.909843 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929751 6.018900 4.919117 4.841878 48 H 3.562175 5.192649 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756563224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212679400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2636 4. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2586 2494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000271 -0.000003285 -0.000002047 2 9 -0.000000530 -0.000001509 -0.000000893 3 9 0.000002369 0.000003117 0.000001510 4 8 0.000000707 0.000000882 0.000000408 5 7 -0.000002232 0.000000737 0.000001146 6 7 -0.000002343 0.000001403 0.000001633 7 7 -0.000003012 0.000002299 0.000002409 8 7 0.000000521 -0.000001023 -0.000000894 9 7 -0.000000060 0.000001673 0.000001139 10 6 -0.000002908 0.000002524 0.000002251 11 6 -0.000002376 0.000001350 0.000001311 12 6 -0.000001457 -0.000000258 0.000000159 13 6 0.000000112 -0.000000182 -0.000000059 14 6 0.000000904 -0.000001233 -0.000001137 15 6 0.000002457 -0.000001120 -0.000001392 16 6 0.000000383 -0.000001777 -0.000001178 17 6 -0.000000515 -0.000002863 -0.000001809 18 6 -0.000000147 -0.000001561 -0.000001083 19 6 -0.000000281 0.000001278 0.000000567 20 6 -0.000000063 -0.000000899 -0.000000648 21 6 -0.000000853 -0.000001468 -0.000000523 22 6 -0.000000747 -0.000000822 -0.000000341 23 6 0.000000073 0.000000357 0.000000361 24 6 0.000000745 0.000000929 0.000000695 25 6 0.000000870 0.000000239 -0.000000062 26 6 0.000000625 0.000000349 0.000000084 27 6 0.000001320 0.000001525 0.000000727 28 6 0.000001691 0.000002007 0.000000782 29 6 0.000001291 0.000001224 0.000000551 30 6 0.000000599 0.000000037 -0.000000087 31 6 0.000000346 -0.000000358 -0.000000463 32 1 -0.000003214 0.000003168 0.000002951 33 1 -0.000002370 0.000000903 0.000001180 34 1 0.000000561 0.000000527 0.000000138 35 1 0.000000441 -0.000002031 -0.000001449 36 1 -0.000000859 -0.000003545 -0.000002174 37 1 -0.000001542 -0.000002335 -0.000001178 38 1 -0.000001521 -0.000001139 -0.000000428 39 1 0.000001333 0.000001901 0.000000883 40 1 0.000001358 0.000000672 0.000000085 41 1 0.000001636 0.000002128 0.000001046 42 1 0.000001620 0.000001593 0.000000669 43 1 0.000000309 -0.000000571 -0.000000437 44 1 -0.000001916 -0.000001056 -0.000000166 45 1 -0.000001819 -0.000000723 -0.000000030 46 1 0.000002951 -0.000000334 -0.000000942 47 1 0.000002966 -0.000001910 -0.000002012 48 1 0.000002845 -0.000000820 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001481 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 0.000000049 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.91D-11 DEPred=-1.11D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.04604628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.383168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979334 6.700014 2 9 0 -2.025395 10.793246 2.825098 3 9 0 2.451657 9.492836 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086031 11.149277 5.102094 6 7 0 2.097044 10.862110 5.947821 7 7 0 2.723945 12.460349 4.473061 8 7 0 -0.528070 7.361692 6.474259 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051935 11.675305 5.531691 11 6 0 1.478440 12.094205 4.228374 12 6 0 -0.145743 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387629 8.317747 4.367631 15 6 0 -1.372948 7.095185 3.442901 16 6 0 -1.517968 7.870665 5.795373 17 6 0 -2.201401 7.295542 8.057924 18 6 0 -0.887284 7.037199 7.762378 19 6 0 3.017751 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088994 6.423660 10.051638 22 6 0 0.858272 5.861438 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254676 5.360370 8.967740 25 6 0 1.298038 5.921825 8.135595 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331171 2.025182 28 6 0 1.340226 9.811696 0.731399 29 6 0 0.380222 10.610013 0.125273 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018666 11.706858 6.015550 33 1 0 0.832328 12.479267 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950305 4.120635 36 1 0 -2.739356 7.102429 8.975450 37 1 0 -0.985553 6.858343 10.482485 38 1 0 0.698609 5.841779 11.965728 39 1 0 3.168236 4.945614 8.554082 40 1 0 1.458426 5.944616 7.063060 41 1 0 1.968568 8.716721 2.471407 42 1 0 0.527751 10.969052 -0.887544 43 1 0 -1.546210 11.552203 0.428219 44 1 0 -0.971795 11.058754 4.865908 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491647 6.482802 3.646400 47 1 0 -2.267377 6.486092 3.597066 48 1 0 -1.343700 7.408184 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872007 5.494768 2.820818 0.000000 6 N 5.900395 5.172103 6.070840 3.049363 1.349025 7 N 7.599729 5.296343 5.338198 4.397071 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042053 8.930292 10.058113 10 C 7.183449 5.820906 5.936130 3.981184 2.079912 11 C 6.562106 3.992310 5.022230 3.733591 1.345459 12 C 4.052539 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243907 17 C 1.715453 6.296617 9.523714 4.946851 5.864761 18 C 2.542175 6.307132 8.760775 4.033854 5.280177 19 C 8.185551 11.506149 12.151092 7.896969 9.060637 20 C 3.980607 7.581422 9.433486 4.692539 5.971662 21 C 4.701471 8.664053 10.771558 6.005384 6.943352 22 C 6.076017 9.885466 11.550597 6.884277 7.844921 23 C 6.760733 10.151470 11.126324 6.686706 7.898270 24 C 6.290508 9.250254 9.836067 5.538513 7.058357 25 C 4.973174 7.935825 8.919415 4.408837 6.047589 26 C 5.252985 2.376876 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845136 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794861 4.640922 31 C 5.589406 1.356428 4.072390 3.682822 3.634044 32 H 7.972929 6.895241 6.558670 4.701454 3.121802 33 H 6.741820 3.376793 4.812243 4.220639 2.134196 34 H 4.089757 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208238 10.603323 6.008391 6.783322 37 H 4.427793 8.671811 11.301140 6.508299 7.186946 38 H 6.778389 10.746550 12.590856 7.903412 8.684993 39 H 7.116042 9.694837 9.675292 5.733466 7.398462 40 H 4.910522 7.321648 7.927344 3.573625 5.574277 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018298 43 H 7.362236 2.559426 4.513481 5.764925 5.379232 44 H 4.116301 2.312027 6.117383 3.363946 2.073313 45 H 3.467066 3.840518 6.736787 2.723478 2.044203 46 H 4.223226 4.648317 5.540778 2.597673 5.136546 47 H 3.519781 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369985 0.000000 9 N 9.054763 11.118570 7.617961 0.000000 10 C 1.321463 1.358149 5.684376 9.804872 0.000000 11 C 2.203912 1.321067 5.609525 11.213226 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686647 15 C 5.701333 6.828671 3.158160 10.330166 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970726 7.986583 2.304866 7.760597 7.291208 18 C 5.179650 7.298708 1.376074 6.856900 6.481160 19 C 8.123487 10.249050 6.472283 1.163106 8.961499 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428057 8.687622 3.724290 4.831488 7.607571 22 C 7.140859 9.393429 4.867671 3.508738 8.206843 23 C 7.074984 9.270469 5.075589 2.592414 8.036616 24 C 6.278049 8.416178 4.238680 3.510313 7.233288 25 C 5.461793 7.628870 2.857958 4.833287 6.554311 26 C 3.973129 4.237703 4.397291 11.261239 4.555882 27 C 4.306035 4.256419 5.162084 11.415145 4.607970 28 C 5.374681 4.788535 6.517169 12.725479 5.426397 29 C 6.075615 5.274471 7.189313 13.820898 6.123908 30 C 5.844868 5.255020 6.664907 13.702743 6.084069 31 C 4.863507 4.757731 5.332415 12.488345 5.351305 32 H 2.100195 2.150191 6.305847 9.492907 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215205 4.952779 1.886205 8.089023 4.320763 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833191 8.878427 3.348575 7.721189 8.143077 37 H 6.789384 9.014213 4.065529 5.637402 8.000924 38 H 7.960813 10.200368 5.828474 3.488160 8.998055 39 H 6.553242 8.562907 4.881165 3.491555 7.378151 40 H 5.082650 7.124914 2.510170 5.649856 6.142080 41 H 4.087133 4.311840 4.908373 10.601511 4.392293 42 H 7.014009 5.981916 8.265830 14.819540 6.933749 43 H 6.649476 5.951445 7.426412 14.619588 6.870481 44 H 3.259905 3.972064 4.056102 10.893670 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612394 7.834054 3.474205 10.542284 7.678917 48 H 6.031915 6.810611 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157783 4.731244 4.782364 3.914766 4.693071 18 C 6.607507 4.329355 4.228262 3.662575 4.347080 19 C 10.255322 8.881936 8.854907 8.891195 9.230874 20 C 7.302620 5.296240 5.227623 4.916970 5.465819 21 C 8.277823 6.320321 6.464067 6.130413 6.765714 22 C 9.145686 7.396446 7.525166 7.324781 7.873888 23 C 9.144783 7.595421 7.558365 7.516200 7.905341 24 C 8.270954 6.769325 6.535594 6.570652 6.833233 25 C 7.307339 5.578842 5.286444 5.210643 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499372 5.047048 4.346427 5.135892 5.141428 30 C 4.216909 4.365987 3.844300 4.425987 4.669969 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517555 4.804596 5.818219 34 H 4.332333 2.655348 1.921438 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077274 5.684906 5.841264 4.953399 5.698791 37 H 8.520530 6.465036 6.754742 6.299442 7.054212 38 H 9.978357 8.251578 8.485379 8.259170 8.860076 39 H 8.524642 7.238977 6.883346 7.046529 7.167090 40 H 6.771506 5.112174 4.579709 4.582261 4.737725 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189907 6.113285 43 H 4.887069 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184983 46 H 5.975599 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217692 5.717800 10.209228 6.708568 27 C 4.869855 7.216867 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526251 12.819069 9.499195 30 C 5.863994 8.199385 7.934067 12.647957 9.046599 31 C 4.512834 6.827465 6.574174 11.411026 7.713876 32 H 6.739375 7.894317 6.994675 8.745333 7.059651 33 H 5.679147 7.568722 7.151870 11.172785 7.997381 34 H 2.424750 4.144304 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747348 2.727752 4.584867 2.162750 38 H 6.863154 5.078820 4.648896 2.671865 3.409189 39 H 6.174699 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572077 43 H 6.508522 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085535 4.956772 9.801680 6.065380 45 H 2.553875 3.867079 3.481359 8.045467 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534183 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970798 9.003476 8.954986 7.855394 6.654574 27 C 8.633075 9.528067 9.278426 8.067602 6.997936 28 C 10.019397 10.912667 10.638100 9.406797 8.363910 29 C 10.783249 11.777618 11.630054 10.452825 9.326669 30 C 10.267822 11.365259 11.381504 10.296970 9.078105 31 C 8.911577 10.035406 10.113939 9.080400 7.826859 32 H 7.815054 8.242718 7.965916 7.218380 6.735208 33 H 9.003856 9.957551 10.011642 9.117070 8.071520 34 H 5.037925 5.927038 5.773605 4.665936 3.477654 35 H 6.797533 8.063917 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182395 8.961108 8.579664 7.317738 6.351699 42 H 11.861984 12.843993 12.667139 11.470231 10.367491 43 H 11.001619 12.151917 12.251219 11.212000 9.959646 44 H 7.011080 8.165902 8.486418 7.727013 6.498541 45 H 5.331038 6.429766 6.739303 6.040865 4.858967 46 H 6.418155 7.396988 7.259361 6.092520 4.865238 47 H 6.812544 7.961427 8.093352 7.110580 5.799036 48 H 7.820031 8.912545 8.891833 7.767242 6.490869 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434319 6.219962 7.009758 7.080836 33 H 3.016661 3.475628 3.844169 3.842936 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273456 9.077555 10.450608 11.100100 10.459773 38 H 9.979035 10.546950 11.932395 12.768469 12.311804 39 H 8.082387 8.108489 9.392271 10.531063 10.517865 40 H 5.845011 6.075985 7.420121 8.429789 8.270153 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686628 4.789000 5.494758 5.261223 47 H 4.010463 4.750094 5.682120 6.005818 5.437564 48 H 2.665609 3.207448 3.968767 4.287151 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948035 4.905844 0.000000 35 H 2.820245 7.100360 4.729303 3.486570 0.000000 36 H 7.826260 8.696703 8.495387 5.183620 5.218129 37 H 9.080048 8.276704 9.182693 5.566878 6.814258 38 H 10.967375 8.990359 10.795888 6.949323 8.936982 39 H 9.379700 7.271988 9.393602 4.964562 8.061606 40 H 7.076882 6.391834 7.492040 2.708570 5.603824 41 H 3.371056 5.069988 4.050939 3.173843 4.530286 42 H 3.392062 7.770685 4.605265 6.933631 6.069755 43 H 2.137511 7.887333 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549037 3.051990 46 H 4.262054 7.297024 6.143952 2.625832 3.063587 47 H 4.436293 8.521725 6.748870 3.875792 2.519325 48 H 3.083324 7.767558 5.618451 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325200 0.000000 38 H 4.727642 2.463699 0.000000 39 H 6.303098 4.962986 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738293 10.001011 7.256679 5.387772 42 H 11.086180 12.184645 13.839245 11.506445 9.451095 43 H 9.709749 11.110127 13.067603 11.484889 9.192060 44 H 5.972028 7.013529 8.967415 8.253059 6.073538 45 H 4.766385 5.423596 7.242306 6.626323 4.570929 46 H 5.816778 6.864185 8.428454 6.312134 3.970642 47 H 5.434119 7.013604 8.902062 7.516047 5.117413 48 H 6.732826 8.113099 9.909843 8.021484 5.636994 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524721 6.459276 6.096525 4.759946 4.396382 47 H 4.917930 6.929746 6.018900 4.919119 4.841877 48 H 3.562173 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753956835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210073145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2392 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000191 -0.000003287 -0.000002214 2 9 -0.000000383 -0.000001563 -0.000000924 3 9 0.000002383 0.000003133 0.000001473 4 8 0.000000685 0.000000837 0.000000361 5 7 -0.000002112 0.000000782 0.000000873 6 7 -0.000002406 0.000001522 0.000001593 7 7 -0.000002945 0.000002391 0.000002273 8 7 0.000000408 -0.000000996 -0.000000672 9 7 -0.000000028 0.000001683 0.000001158 10 6 -0.000002839 0.000002388 0.000002375 11 6 -0.000002511 0.000001329 0.000001666 12 6 -0.000001569 -0.000000500 0.000000108 13 6 0.000000272 -0.000000006 -0.000000150 14 6 0.000000777 -0.000001404 -0.000000999 15 6 0.000002543 -0.000001044 -0.000001291 16 6 0.000000300 -0.000001668 -0.000001364 17 6 -0.000000405 -0.000002855 -0.000001833 18 6 0.000000039 -0.000001699 -0.000000965 19 6 0.000000101 0.000001006 0.000000904 20 6 -0.000000049 -0.000000938 -0.000000539 21 6 -0.000000897 -0.000001345 -0.000000947 22 6 -0.000000953 -0.000000688 -0.000000243 23 6 -0.000000164 0.000000495 0.000000287 24 6 0.000000732 0.000000955 0.000000213 25 6 0.000000602 0.000000288 0.000000049 26 6 0.000000592 0.000000371 0.000000086 27 6 0.000001368 0.000001575 0.000000655 28 6 0.000001684 0.000001915 0.000001022 29 6 0.000001369 0.000001254 0.000000438 30 6 0.000000611 0.000000059 -0.000000170 31 6 0.000000154 -0.000000385 -0.000000129 32 1 -0.000003190 0.000003210 0.000002913 33 1 -0.000002353 0.000000878 0.000001198 34 1 0.000000593 0.000000476 0.000000267 35 1 0.000000402 -0.000002008 -0.000001460 36 1 -0.000000794 -0.000003575 -0.000002151 37 1 -0.000001498 -0.000002293 -0.000001165 38 1 -0.000001476 -0.000001121 -0.000000339 39 1 0.000001386 0.000001815 0.000000907 40 1 0.000001353 0.000000634 0.000000103 41 1 0.000001599 0.000002162 0.000001003 42 1 0.000001603 0.000001606 0.000000660 43 1 0.000000279 -0.000000554 -0.000000466 44 1 -0.000001934 -0.000001022 -0.000000284 45 1 -0.000001830 -0.000000703 -0.000000009 46 1 0.000002900 -0.000000338 -0.000000969 47 1 0.000002942 -0.000001942 -0.000002033 48 1 0.000002847 -0.000000826 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000051 Search for a local minimum. Step number 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= -3.05D-11 DEPred=-1.38D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.69869268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.675739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492859 0.044066 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862109 5.947819 7 7 0 2.723926 12.460365 4.473072 8 7 0 -0.528070 7.361683 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051923 11.675313 5.531694 11 6 0 1.478422 12.094216 4.228385 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088970 6.423707 10.051640 22 6 0 0.858295 5.861484 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254651 5.360318 8.967732 25 6 0 1.298015 5.921776 8.135587 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380229 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143190 32 1 0 4.018656 11.706868 6.015550 33 1 0 0.832306 12.479281 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739349 7.102437 8.975451 37 1 0 -0.985509 6.858431 10.482488 38 1 0 0.698651 5.841864 11.965734 39 1 0 3.168192 4.945523 8.554071 40 1 0 1.458384 5.944532 7.063049 41 1 0 1.968577 8.716732 2.471412 42 1 0 0.527760 10.969067 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491639 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597057 48 1 0 -1.343686 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900386 5.172101 6.070825 3.049360 1.349025 7 N 7.599717 5.296342 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042051 8.930290 10.058115 10 C 7.183440 5.820904 5.936116 3.981187 2.079912 11 C 6.562093 3.992309 5.022231 3.733602 1.345459 12 C 4.052527 3.007925 5.791905 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664033 10.771541 6.005364 6.943313 22 C 6.076017 9.885449 11.550581 6.884260 7.844889 23 C 6.760732 10.151466 11.126324 6.686703 7.898270 24 C 6.290505 9.250264 9.836083 5.538527 7.058391 25 C 4.973171 7.935837 8.919433 4.408855 6.047626 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921912 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558651 4.701456 3.121802 33 H 6.741805 3.376793 4.812253 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783308 37 H 4.427794 8.671777 11.301110 6.508266 7.186878 38 H 6.778390 10.746524 12.590831 7.903387 8.684942 39 H 7.116039 9.694858 9.675322 5.733495 7.398522 40 H 4.910516 7.321673 7.927381 3.573668 5.574348 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116288 2.312025 6.117377 3.363946 2.073312 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648318 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628256 3.930017 5.937656 48 H 4.645535 3.479585 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118579 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464170 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970717 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123491 10.249058 6.472282 1.163106 8.961506 20 C 5.543224 7.773824 2.454793 5.390105 6.759354 21 C 6.428016 8.687579 3.724284 4.831489 7.607528 22 C 7.140823 9.393394 4.867667 3.508739 8.206806 23 C 7.074986 9.270474 5.075588 2.592414 8.036621 24 C 6.278090 8.416226 4.238682 3.510313 7.233337 25 C 5.461837 7.628918 2.857962 4.833288 6.554361 26 C 3.973122 4.237705 4.397290 11.261237 4.555878 27 C 4.306023 4.256419 5.162085 11.415143 4.607961 28 C 5.374667 4.788532 6.517170 12.725477 5.426385 29 C 6.075604 5.274466 7.189313 13.820896 6.123897 30 C 5.844860 5.255016 6.664906 13.702741 6.084061 31 C 4.863501 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305851 9.492918 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952788 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833179 8.878412 3.348575 7.721184 8.143064 37 H 6.789312 9.014136 4.065520 5.637404 8.000848 38 H 7.960757 10.200308 5.828468 3.488161 8.997993 39 H 6.553313 8.562989 4.881170 3.491554 7.378235 40 H 5.082734 7.125002 2.510178 5.649857 6.142171 41 H 4.087120 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981909 8.265830 14.819538 6.933736 43 H 6.649470 5.951440 7.426411 14.619586 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837733 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474206 10.542282 7.678919 48 H 6.031909 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255327 8.881935 8.854905 8.891194 9.230869 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277783 6.320288 6.464047 6.130406 6.765717 22 C 9.145652 7.396420 7.525150 7.324776 7.873889 23 C 9.144786 7.595418 7.558362 7.516197 7.905337 24 C 8.270993 6.769348 6.535607 6.570654 6.833223 25 C 7.307380 5.578868 5.286460 5.210647 5.525595 26 C 3.187489 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365985 3.844299 4.425988 4.669974 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332342 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520458 6.464980 6.754707 6.299430 7.054218 38 H 9.978302 8.251538 8.485354 8.259162 8.860080 39 H 8.524711 7.239018 6.883371 7.046535 7.167077 40 H 6.771583 5.112227 4.579744 4.582269 4.737707 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092043 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411024 7.713872 32 H 6.739376 7.894308 6.994672 8.745342 7.059651 33 H 5.679146 7.568707 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801680 6.065375 45 H 2.553873 3.867065 3.481351 8.045467 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703928 4.534195 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192752 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019379 10.912651 10.638098 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365241 11.381501 10.296983 9.078120 31 C 8.911557 10.035388 10.113936 9.080412 7.826873 32 H 7.815011 8.242680 7.965923 7.218434 6.735261 33 H 9.003817 9.957519 10.011644 9.117106 8.071557 34 H 5.037907 5.927022 5.773602 4.665948 3.477671 35 H 6.797526 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151899 12.251216 11.212012 9.959659 44 H 7.011050 8.165878 8.486416 7.727035 6.498565 45 H 5.331004 6.429738 6.739301 6.040890 4.858996 46 H 6.418156 7.396988 7.259354 6.092506 4.865224 47 H 6.812559 7.961439 8.093351 7.110566 5.799022 48 H 7.820031 8.912544 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009745 7.080827 33 H 3.016671 3.475640 3.844180 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273422 9.077523 10.450576 11.100067 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311777 39 H 8.082413 8.108518 9.392300 10.531090 10.517891 40 H 5.845044 6.076022 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905854 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696691 8.495369 5.183616 5.218130 37 H 9.080014 8.276626 9.182624 5.566849 6.814245 38 H 10.967349 8.990295 10.795836 6.949300 8.936973 39 H 9.379724 7.272081 9.393665 4.964587 8.061613 40 H 7.076911 6.391930 7.492111 2.708613 5.603833 41 H 3.371056 5.069976 4.050952 3.173845 4.530288 42 H 3.392062 7.770670 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143966 2.625831 3.063587 47 H 4.436293 8.521726 6.748877 3.875792 2.519324 48 H 3.083327 7.767553 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738263 10.000986 7.256710 5.387812 42 H 11.086179 12.184612 13.839218 11.506473 9.451127 43 H 9.709745 11.110093 13.067577 11.484913 9.192088 44 H 5.972016 7.013475 8.967377 8.253097 6.073584 45 H 4.766370 5.423535 7.242264 6.626366 4.570985 46 H 5.816782 6.864191 8.428458 6.312115 3.970617 47 H 5.434132 7.013628 8.902081 7.516025 5.117382 48 H 6.732832 8.113101 9.909843 8.021471 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756933411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213049564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000031 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000367 -0.000003262 -0.000002023 2 9 -0.000000540 -0.000001502 -0.000000896 3 9 0.000002385 0.000003110 0.000001505 4 8 0.000000700 0.000000881 0.000000436 5 7 -0.000002156 0.000000697 0.000001248 6 7 -0.000002421 0.000001452 0.000001536 7 7 -0.000002925 0.000002387 0.000002349 8 7 0.000000443 -0.000001021 -0.000000846 9 7 -0.000000141 0.000001719 0.000001067 10 6 -0.000002945 0.000002444 0.000002330 11 6 -0.000002477 0.000001272 0.000001316 12 6 -0.000001411 -0.000000196 0.000000170 13 6 0.000000088 -0.000000188 -0.000000060 14 6 0.000000916 -0.000001195 -0.000001188 15 6 0.000002453 -0.000001132 -0.000001410 16 6 0.000000540 -0.000001855 -0.000001096 17 6 -0.000000482 -0.000002889 -0.000001755 18 6 -0.000000116 -0.000001507 -0.000001265 19 6 0.000000051 0.000001087 0.000000861 20 6 -0.000000099 -0.000000892 -0.000000677 21 6 -0.000000855 -0.000001473 -0.000000518 22 6 -0.000000914 -0.000000749 -0.000000271 23 6 -0.000000047 0.000000425 0.000000245 24 6 0.000000759 0.000000943 0.000000521 25 6 0.000000844 0.000000265 -0.000000085 26 6 0.000000606 0.000000347 0.000000089 27 6 0.000001302 0.000001515 0.000000755 28 6 0.000001686 0.000002025 0.000000741 29 6 0.000001264 0.000001230 0.000000564 30 6 0.000000594 0.000000029 -0.000000058 31 6 0.000000379 -0.000000357 -0.000000517 32 1 -0.000003197 0.000003179 0.000002948 33 1 -0.000002363 0.000000924 0.000001166 34 1 0.000000567 0.000000530 0.000000110 35 1 0.000000434 -0.000002031 -0.000001451 36 1 -0.000000879 -0.000003538 -0.000002179 37 1 -0.000001536 -0.000002348 -0.000001167 38 1 -0.000001501 -0.000001158 -0.000000398 39 1 0.000001373 0.000001888 0.000000899 40 1 0.000001369 0.000000671 0.000000110 41 1 0.000001651 0.000002117 0.000001052 42 1 0.000001624 0.000001590 0.000000671 43 1 0.000000318 -0.000000577 -0.000000433 44 1 -0.000001916 -0.000001068 -0.000000147 45 1 -0.000001823 -0.000000728 -0.000000050 46 1 0.000002955 -0.000000333 -0.000000938 47 1 0.000002964 -0.000001908 -0.000002007 48 1 0.000002844 -0.000000819 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001481 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 0.000000054 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= 8.19D-12 DEPred=-1.68D-11 R=-4.88D-01 Trust test=-4.88D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.97767122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 -0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 -0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 -0.00000 -0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 -0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00002 -0.00002 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00002 -0.00002 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00001 0.00001 3.13384 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 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0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.212862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979333 6.700014 2 9 0 -2.025394 10.793248 2.825098 3 9 0 2.451654 9.492832 0.044054 4 8 0 1.048676 8.394976 4.494278 5 7 0 1.086033 11.149277 5.102093 6 7 0 2.097045 10.862109 5.947822 7 7 0 2.723949 12.460346 4.473060 8 7 0 -0.528070 7.361693 6.474260 9 7 0 3.815128 4.275765 11.919167 10 6 0 3.051937 11.675302 5.531691 11 6 0 1.478443 12.094204 4.228373 12 6 0 -0.145742 10.401609 5.140512 13 6 0 -0.086174 9.166728 4.198457 14 6 0 -1.387630 8.317748 4.367631 15 6 0 -1.372950 7.095187 3.442902 16 6 0 -1.517968 7.870666 5.795373 17 6 0 -2.201402 7.295541 8.057924 18 6 0 -0.887284 7.037198 7.762378 19 6 0 3.017752 4.747229 11.215797 20 6 0 0.113348 6.455742 8.663745 21 6 0 -0.088998 6.423652 10.051638 22 6 0 0.858268 5.861432 10.892575 23 6 0 2.036642 5.325520 10.352127 24 6 0 2.254680 5.360378 8.967741 25 6 0 1.298041 5.921833 8.135596 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196449 9.331170 2.025181 28 6 0 1.340224 9.811694 0.731398 29 6 0 0.380221 10.610012 0.125272 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449558 2.143189 32 1 0 4.018668 11.706855 6.015550 33 1 0 0.832332 12.479265 3.452379 34 1 0 0.863560 7.954282 5.347328 35 1 0 -2.244386 8.950307 4.120636 36 1 0 -2.739357 7.102427 8.975449 37 1 0 -0.985561 6.858329 10.482484 38 1 0 0.698602 5.841767 11.965727 39 1 0 3.168243 4.945629 8.554084 40 1 0 1.458433 5.944630 7.063062 41 1 0 1.968566 8.716719 2.471406 42 1 0 0.527749 10.969049 -0.887545 43 1 0 -1.546210 11.552204 0.428219 44 1 0 -0.971794 11.058756 4.865908 45 1 0 -0.284873 10.075117 6.172403 46 1 0 -0.491649 6.482803 3.646399 47 1 0 -2.267379 6.486094 3.597067 48 1 0 -1.343702 7.408186 2.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886210 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625683 4.241200 4.793551 0.000000 5 N 5.409657 3.872007 5.494769 2.820817 0.000000 6 N 5.900397 5.172103 6.070843 3.049363 1.349025 7 N 7.599731 5.296344 5.338199 4.397069 2.190286 8 N 2.553981 5.228186 7.400544 2.733886 4.339811 9 N 9.345940 12.621069 13.042054 8.930293 10.058112 10 C 7.183451 5.820907 5.936133 3.981183 2.079912 11 C 6.562108 3.992310 5.022230 3.733589 1.345459 12 C 4.052541 3.007925 5.791910 2.422979 1.441441 13 C 4.016768 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900360 2.440818 3.830926 15 C 3.744941 3.805657 5.650528 2.942638 5.023461 16 C 1.736255 4.197797 7.174050 2.924964 4.243907 17 C 1.715453 6.296618 9.523714 4.946852 5.864763 18 C 2.542175 6.307133 8.760774 4.033854 5.280178 19 C 8.185552 11.506150 12.151093 7.896970 9.060636 20 C 3.980607 7.581423 9.433486 4.692539 5.971662 21 C 4.701471 8.664056 10.771560 6.005387 6.943357 22 C 6.076017 9.885469 11.550599 6.884279 7.844926 23 C 6.760734 10.151471 11.126325 6.686706 7.898269 24 C 6.290508 9.250252 9.836064 5.538510 7.058351 25 C 4.973174 7.935824 8.919412 4.408834 6.047583 26 C 5.252985 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575625 28 C 7.601594 4.083432 1.345136 4.031297 4.577851 29 C 7.845136 3.620721 2.354894 4.943828 5.055466 30 C 6.921916 2.347262 3.613300 4.794861 4.640923 31 C 5.589407 1.356428 4.072390 3.682822 3.634045 32 H 7.972931 6.895242 6.558673 4.701454 3.121802 33 H 6.741823 3.376794 4.812241 4.220637 2.134196 34 H 4.089757 4.771523 5.745772 0.977842 3.212107 35 H 2.856714 2.263362 6.242247 3.360396 4.109795 36 H 2.452020 7.208240 10.603323 6.008392 6.783324 37 H 4.427793 8.671816 11.301145 6.508304 7.186956 38 H 6.778388 10.746554 12.590860 7.903416 8.685001 39 H 7.116043 9.694834 9.675287 5.733462 7.398452 40 H 4.910523 7.321645 7.927339 3.573618 5.574265 41 H 6.562863 4.515395 2.593793 2.245379 3.690084 42 H 8.884021 4.509231 2.597788 5.988425 6.018299 43 H 7.362237 2.559426 4.513481 5.764925 5.379233 44 H 4.116304 2.312028 6.117384 3.363946 2.073313 45 H 3.467069 3.840518 6.736787 2.723478 2.044203 46 H 4.223225 4.648316 5.540776 2.597673 5.136546 47 H 3.519778 4.382473 6.628246 3.930017 5.937655 48 H 4.645526 3.479584 4.927675 3.331687 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369983 0.000000 9 N 9.054762 11.118567 7.617961 0.000000 10 C 1.321463 1.358149 5.684374 9.804869 0.000000 11 C 2.203912 1.321067 5.609524 11.213224 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594968 5.837577 2.467948 10.021577 5.686647 15 C 5.701333 6.828671 3.158161 10.330168 6.702248 16 C 4.694709 6.388077 1.303779 8.880658 5.952211 17 C 5.970728 7.986585 2.304866 7.760597 7.291209 18 C 5.179650 7.298708 1.376074 6.856901 6.481160 19 C 8.123486 10.249048 6.472283 1.163106 8.961497 20 C 5.543227 7.773824 2.454793 5.390106 6.759354 21 C 6.428063 8.687627 3.724290 4.831489 7.607576 22 C 7.140863 9.393434 4.867671 3.508739 8.206847 23 C 7.074983 9.270467 5.075589 2.592414 8.036614 24 C 6.278042 8.416169 4.238680 3.510314 7.233279 25 C 5.461785 7.628862 2.857957 4.833288 6.554302 26 C 3.973130 4.237703 4.397291 11.261239 4.555883 27 C 4.306037 4.256419 5.162084 11.415146 4.607971 28 C 5.374683 4.788536 6.517169 12.725480 5.426399 29 C 6.075617 5.274473 7.189313 13.820899 6.123911 30 C 5.844870 5.255022 6.664907 13.702744 6.084071 31 C 4.863508 4.757732 5.332416 12.488346 5.351306 32 H 2.100195 2.150191 6.305845 9.492904 1.081520 33 H 3.231397 2.149503 6.096885 12.160633 3.145877 34 H 3.215205 4.952778 1.886205 8.089024 4.320761 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833193 8.878430 3.348575 7.721189 8.143080 37 H 6.789395 9.014224 4.065530 5.637402 8.000935 38 H 7.960821 10.200376 5.828475 3.488161 8.998063 39 H 6.553229 8.562892 4.881165 3.491555 7.378136 40 H 5.082636 7.124900 2.510169 5.649857 6.142065 41 H 4.087135 4.311840 4.908373 10.601512 4.392295 42 H 7.014012 5.981918 8.265830 14.819541 6.933751 43 H 6.649477 5.951447 7.426412 14.619589 6.870483 44 H 3.259905 3.972065 4.056102 10.893670 4.124779 45 H 2.518596 4.198820 2.740973 9.136071 3.755716 46 H 5.583565 6.837723 2.961515 9.584260 6.563031 47 H 6.612394 7.834054 3.474206 10.542286 7.678917 48 H 6.031915 6.810611 4.159314 11.274615 6.882056 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319493 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808406 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501772 2.481234 17 C 7.157785 4.731246 4.782365 3.914766 4.693070 18 C 6.607508 4.329356 4.228263 3.662575 4.347080 19 C 10.255320 8.881936 8.854907 8.891196 9.230876 20 C 7.302620 5.296240 5.227624 4.916970 5.465819 21 C 8.277828 6.320326 6.464070 6.130414 6.765714 22 C 9.145690 7.396450 7.525169 7.324782 7.873888 23 C 9.144782 7.595421 7.558365 7.516200 7.905343 24 C 8.270947 6.769321 6.535592 6.570652 6.833235 25 C 7.307332 5.578838 5.286441 5.210643 5.525607 26 C 3.187483 2.502485 1.520228 2.534754 3.002501 27 C 3.545127 3.557050 2.528891 3.632019 3.689359 28 C 4.178251 4.690030 3.804088 4.784898 4.700317 29 C 4.499373 5.047049 4.346427 5.135892 5.141427 30 C 4.216910 4.365988 3.844300 4.425987 4.669969 31 C 3.567980 3.092201 2.557179 3.118706 3.627762 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517554 4.804596 5.818218 34 H 4.332332 2.655348 1.921438 2.481888 3.060533 35 H 4.873926 2.747859 2.170432 1.093238 2.158749 36 H 8.077277 5.684909 5.841265 4.953399 5.698789 37 H 8.520540 6.465044 6.754747 6.299444 7.054211 38 H 9.978365 8.251584 8.485383 8.259171 8.860076 39 H 8.524631 7.238971 6.883342 7.046528 7.167093 40 H 6.771493 5.112165 4.579704 4.582260 4.737728 41 H 3.838561 3.799115 2.721611 3.875422 3.839128 42 H 5.323758 6.092048 5.430716 6.189907 6.113284 43 H 4.887070 5.048849 4.694347 5.099590 5.383617 44 H 2.735373 1.090693 2.193076 2.816793 4.230337 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975598 4.208213 2.769951 2.165637 1.092299 47 H 6.773523 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611023 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227002 0.000000 21 C 4.717160 3.032711 2.500882 3.717197 1.402933 22 C 5.972017 4.410611 3.771938 2.451385 2.424003 23 C 6.314827 5.206282 4.264504 1.429308 2.797695 24 C 5.531576 4.942599 3.759862 2.451935 2.424363 25 C 4.147831 3.760214 2.481729 3.718163 1.402675 26 C 3.850568 6.217692 5.717801 10.209229 6.708568 27 C 4.869854 7.216867 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526251 12.819069 9.499195 30 C 5.863994 8.199386 7.934068 12.647958 9.046600 31 C 4.512835 6.827466 6.574174 11.411027 7.713877 32 H 6.739374 7.894318 6.994675 8.745330 7.059649 33 H 5.679148 7.568724 7.151871 11.172784 7.997381 34 H 2.424750 4.144304 3.120731 7.025998 3.715785 35 H 2.120862 4.271105 4.331743 9.782499 5.693998 36 H 3.492115 1.080991 2.214943 6.611386 2.941647 37 H 4.824655 2.747347 2.727752 4.584867 2.162750 38 H 6.863154 5.078819 4.648897 2.671866 3.409190 39 H 6.174699 5.882291 4.631281 2.673336 3.409523 40 H 3.765051 4.026052 2.680510 4.594611 2.152365 41 H 4.890857 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048102 9.606400 13.834813 10.572077 43 H 6.508522 8.761327 8.637670 13.546559 9.826085 44 H 3.365431 5.085538 4.956774 9.801680 6.065380 45 H 2.553876 3.867082 3.481360 8.045467 4.411943 46 H 2.756372 4.800557 4.171949 8.521965 5.053762 47 H 2.703924 4.534181 4.422464 9.434050 5.598215 48 H 3.435145 5.727661 5.398547 10.192761 6.505013 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970800 9.003479 8.954987 7.855392 6.654572 27 C 8.633078 9.528070 9.278426 8.067600 6.997933 28 C 10.019400 10.912670 10.638101 9.406794 8.363907 29 C 10.783252 11.777621 11.630054 10.452823 9.326667 30 C 10.267825 11.365261 11.381505 10.296968 9.078103 31 C 8.911580 10.035408 10.113940 9.080398 7.826857 32 H 7.815060 8.242722 7.965913 7.218369 6.735198 33 H 9.003861 9.957555 10.011641 9.117063 8.071513 34 H 5.037928 5.927040 5.773606 4.665934 3.477651 35 H 6.797534 8.063918 8.384377 7.524866 6.151452 36 H 2.939953 4.261261 5.278524 5.289158 4.289492 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182398 8.961111 8.579664 7.317735 6.351696 42 H 11.861987 12.843995 12.667139 11.470228 10.367488 43 H 11.001622 12.151919 12.251219 11.211998 9.959644 44 H 7.011085 8.165906 8.486418 7.727009 6.498538 45 H 5.331044 6.429770 6.739303 6.040861 4.858962 46 H 6.418155 7.396988 7.259363 6.092523 4.865241 47 H 6.812542 7.961426 8.093353 7.110582 5.799039 48 H 7.820031 8.912546 8.891834 7.767244 6.490871 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387606 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525017 5.434321 6.219965 7.009761 7.080838 33 H 3.016660 3.475626 3.844168 3.842936 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271956 8.292412 9.588925 10.018012 9.196489 37 H 8.273461 9.077559 10.450613 11.100105 10.459778 38 H 9.979038 10.546954 11.932399 12.768474 12.311808 39 H 8.082383 8.108484 9.392266 10.531058 10.517861 40 H 5.845006 6.075980 7.420116 8.429784 8.270149 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898445 4.950045 4.022321 45 H 3.452971 4.466231 5.684617 6.107067 5.411058 46 H 3.330416 3.686627 4.788998 5.494756 5.261221 47 H 4.010463 4.750093 5.682119 6.005817 5.437564 48 H 2.665609 3.207448 3.968766 4.287150 3.890901 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948034 4.905842 0.000000 35 H 2.820246 7.100360 4.729303 3.486570 0.000000 36 H 7.826261 8.696705 8.495390 5.183621 5.218129 37 H 9.080053 8.276715 9.182703 5.566883 6.814259 38 H 10.967379 8.990368 10.795896 6.949326 8.936983 39 H 9.379696 7.271971 9.393591 4.964559 8.061605 40 H 7.076877 6.391818 7.492029 2.708563 5.603823 41 H 3.371056 5.069989 4.050937 3.173843 4.530286 42 H 3.392062 7.770688 4.605265 6.933631 6.069755 43 H 2.137511 7.887335 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696438 3.638413 2.573029 45 H 4.093715 4.605175 3.798237 2.549037 3.051990 46 H 4.262053 7.297024 6.143950 2.625833 3.063587 47 H 4.436293 8.521725 6.748870 3.875792 2.519325 48 H 3.083323 7.767558 5.618450 3.725689 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325197 0.000000 38 H 4.727641 2.463699 0.000000 39 H 6.303100 4.962987 4.305984 0.000000 40 H 4.755960 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738298 10.001015 7.256674 5.387766 42 H 11.086181 12.184650 13.839249 11.506440 9.451090 43 H 9.709750 11.110132 13.067607 11.484885 9.192056 44 H 5.972031 7.013537 8.967421 8.253053 6.073531 45 H 4.766387 5.423605 7.242312 6.626317 4.570921 46 H 5.816777 6.864184 8.428454 6.312138 3.970646 47 H 5.434116 7.013600 8.902060 7.516052 5.117418 48 H 6.732825 8.113099 9.909843 8.021487 5.636997 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946334 4.501836 0.000000 45 H 4.540992 7.162565 6.063696 1.773791 0.000000 46 H 3.524719 6.459274 6.096524 4.759946 4.396382 47 H 4.917929 6.929745 6.018899 4.919119 4.841877 48 H 3.562172 5.192642 4.591941 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753171559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0209287904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000035 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000154 -0.000003295 -0.000002229 2 9 -0.000000376 -0.000001566 -0.000000918 3 9 0.000002376 0.000003137 0.000001473 4 8 0.000000685 0.000000834 0.000000354 5 7 -0.000002119 0.000000789 0.000000834 6 7 -0.000002387 0.000001519 0.000001612 7 7 -0.000002958 0.000002366 0.000002291 8 7 0.000000402 -0.000000988 -0.000000674 9 7 -0.000000015 0.000001679 0.000001168 10 6 -0.000002825 0.000002408 0.000002356 11 6 -0.000002480 0.000001355 0.000001694 12 6 -0.000001594 -0.000000549 0.000000095 13 6 0.000000298 0.000000009 -0.000000163 14 6 0.000000755 -0.000001436 -0.000000979 15 6 0.000002559 -0.000001027 -0.000001270 16 6 0.000000276 -0.000001630 -0.000001430 17 6 -0.000000433 -0.000002849 -0.000001825 18 6 0.000000054 -0.000001720 -0.000000920 19 6 0.000000014 0.000001050 0.000000827 20 6 -0.000000021 -0.000000960 -0.000000475 21 6 -0.000000883 -0.000001336 -0.000001006 22 6 -0.000000896 -0.000000712 -0.000000269 23 6 -0.000000167 0.000000500 0.000000292 24 6 0.000000734 0.000000948 0.000000262 25 6 0.000000572 0.000000286 0.000000092 26 6 0.000000595 0.000000375 0.000000091 27 6 0.000001386 0.000001584 0.000000629 28 6 0.000001679 0.000001900 0.000001062 29 6 0.000001388 0.000001254 0.000000425 30 6 0.000000615 0.000000063 -0.000000189 31 6 0.000000133 -0.000000389 -0.000000093 32 1 -0.000003205 0.000003211 0.000002902 33 1 -0.000002357 0.000000872 0.000001198 34 1 0.000000594 0.000000469 0.000000288 35 1 0.000000397 -0.000002007 -0.000001457 36 1 -0.000000778 -0.000003580 -0.000002155 37 1 -0.000001493 -0.000002288 -0.000001163 38 1 -0.000001472 -0.000001118 -0.000000342 39 1 0.000001377 0.000001812 0.000000913 40 1 0.000001356 0.000000631 0.000000086 41 1 0.000001590 0.000002170 0.000000995 42 1 0.000001600 0.000001608 0.000000659 43 1 0.000000274 -0.000000551 -0.000000470 44 1 -0.000001941 -0.000001011 -0.000000304 45 1 -0.000001831 -0.000000702 0.000000009 46 1 0.000002893 -0.000000340 -0.000000974 47 1 0.000002938 -0.000001946 -0.000002036 48 1 0.000002847 -0.000000827 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001480 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 0.000000059 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= -9.09D-12 DEPred=-2.21D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.80659947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.496787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700011 2 9 0 -2.025399 10.793234 2.825095 3 9 0 2.451672 9.492861 0.044066 4 8 0 1.048678 8.394973 4.494278 5 7 0 1.086021 11.149276 5.102096 6 7 0 2.097038 10.862108 5.947819 7 7 0 2.723925 12.460366 4.473073 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051922 11.675313 5.531694 11 6 0 1.478421 12.094217 4.228386 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317737 4.367626 15 6 0 -1.372939 7.095175 3.442897 16 6 0 -1.517967 7.870657 5.795368 17 6 0 -2.201397 7.295546 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088968 6.423711 10.051640 22 6 0 0.858297 5.861488 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254649 5.360315 8.967731 25 6 0 1.298013 5.921772 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340236 9.811711 0.731407 29 6 0 0.380230 10.610025 0.125279 30 6 0 -0.763063 10.931695 0.851019 31 6 0 -0.904334 10.449553 2.143190 32 1 0 4.018655 11.706868 6.015550 33 1 0 0.832304 12.479282 3.452399 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739349 7.102436 8.975451 37 1 0 -0.985506 6.858437 10.482488 38 1 0 0.698654 5.841870 11.965734 39 1 0 3.168190 4.945517 8.554071 40 1 0 1.458381 5.944526 7.063048 41 1 0 1.968577 8.716733 2.471412 42 1 0 0.527760 10.969068 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058744 4.865904 45 1 0 -0.284882 10.075109 6.172403 46 1 0 -0.491638 6.482793 3.646400 47 1 0 -2.267368 6.486081 3.597056 48 1 0 -1.343685 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900386 5.172101 6.070824 3.049360 1.349025 7 N 7.599717 5.296342 5.338194 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042052 8.930290 10.058115 10 C 7.183439 5.820904 5.936115 3.981187 2.079912 11 C 6.562092 3.992310 5.022231 3.733602 1.345459 12 C 4.052527 3.007924 5.791905 2.422980 1.441442 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307126 8.760775 4.033850 5.280170 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581417 9.433486 4.692535 5.971657 21 C 4.701471 8.664031 10.771540 6.005363 6.943310 22 C 6.076017 9.885448 11.550580 6.884259 7.844886 23 C 6.760731 10.151466 11.126324 6.686703 7.898270 24 C 6.290505 9.250265 9.836084 5.538528 7.058392 25 C 4.973170 7.935838 8.919434 4.408856 6.047628 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634041 32 H 7.972921 6.895239 6.558650 4.701456 3.121802 33 H 6.741805 3.376793 4.812254 4.220653 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603324 6.008387 6.783307 37 H 4.427794 8.671774 11.301108 6.508264 7.186873 38 H 6.778390 10.746523 12.590829 7.903386 8.684938 39 H 7.116039 9.694860 9.675325 5.733497 7.398526 40 H 4.910516 7.321675 7.927384 3.573671 5.574353 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116288 2.312025 6.117377 3.363946 2.073312 45 H 3.467052 3.840516 6.736784 2.723480 2.044203 46 H 4.223231 4.648318 5.540793 2.597673 5.136548 47 H 3.519793 4.382469 6.628257 3.930017 5.937656 48 H 4.645535 3.479585 4.927683 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369989 0.000000 9 N 9.054766 11.118579 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464170 13 C 3.271241 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828677 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298703 1.376073 6.856900 6.481155 19 C 8.123490 10.249058 6.472282 1.163106 8.961506 20 C 5.543224 7.773823 2.454793 5.390105 6.759354 21 C 6.428012 8.687576 3.724284 4.831489 7.607524 22 C 7.140821 9.393391 4.867666 3.508739 8.206803 23 C 7.074985 9.270474 5.075588 2.592414 8.036621 24 C 6.278092 8.416228 4.238682 3.510313 7.233339 25 C 5.461839 7.628921 2.857962 4.833288 6.554363 26 C 3.973122 4.237705 4.397290 11.261237 4.555878 27 C 4.306022 4.256419 5.162085 11.415143 4.607961 28 C 5.374666 4.788532 6.517170 12.725477 5.426384 29 C 6.075603 5.274466 7.189313 13.820896 6.123897 30 C 5.844860 5.255016 6.664906 13.702741 6.084061 31 C 4.863501 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305850 9.492918 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215204 4.952789 1.886204 8.089020 4.320767 35 H 5.083466 6.093353 3.317979 10.926395 6.121088 36 H 6.833179 8.878411 3.348575 7.721184 8.143064 37 H 6.789307 9.014131 4.065519 5.637404 8.000842 38 H 7.960752 10.200303 5.828468 3.488161 8.997989 39 H 6.553317 8.562993 4.881170 3.491554 7.378240 40 H 5.082738 7.125008 2.510179 5.649857 6.142177 41 H 4.087119 4.311842 4.908375 10.601510 4.392284 42 H 7.013996 5.981909 8.265830 14.819538 6.933736 43 H 6.649469 5.951440 7.426411 14.619586 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518601 4.198820 2.740974 9.136071 3.755719 46 H 5.583563 6.837734 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474206 10.542283 7.678919 48 H 6.031908 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731232 4.782359 3.914766 4.693076 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891194 9.230870 20 C 7.302617 5.296234 5.227620 4.916969 5.465817 21 C 8.277780 6.320286 6.464045 6.130406 6.765718 22 C 9.145650 7.396418 7.525148 7.324775 7.873890 23 C 9.144785 7.595418 7.558362 7.516197 7.905337 24 C 8.270995 6.769349 6.535608 6.570655 6.833223 25 C 7.307382 5.578870 5.286461 5.210647 5.525595 26 C 3.187489 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632023 3.689366 28 C 4.178253 4.690025 3.804088 4.784902 4.700326 29 C 4.499372 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365984 3.844299 4.425988 4.669974 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332343 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520453 6.464976 6.754705 6.299429 7.054218 38 H 9.978298 8.251535 8.485353 8.259161 8.860081 39 H 8.524715 7.239021 6.883373 7.046535 7.167076 40 H 6.771588 5.112230 4.579747 4.582270 4.737707 41 H 3.838569 3.799112 2.721611 3.875427 3.839136 42 H 5.323756 6.092043 5.430716 6.189910 6.113293 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942593 3.759861 2.451936 2.424362 25 C 4.147833 3.760207 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411024 7.713872 32 H 6.739376 7.894308 6.994672 8.745342 7.059651 33 H 5.679146 7.568706 7.151863 11.172789 7.997377 34 H 2.424750 4.144300 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747357 2.727750 4.584869 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174703 5.882284 4.631280 2.673335 3.409523 40 H 3.765056 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085523 4.956765 9.801680 6.065375 45 H 2.553872 3.867064 3.481351 8.045467 4.411937 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703928 4.534195 4.422471 9.434048 5.598218 48 H 3.435145 5.727667 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970777 9.003458 8.954984 7.855409 6.654591 27 C 8.633056 9.528050 9.278424 8.067619 6.997955 28 C 10.019377 10.912650 10.638098 9.406813 8.363928 29 C 10.783229 11.777600 11.630052 10.452841 9.326686 30 C 10.267801 11.365240 11.381501 10.296984 9.078121 31 C 8.911555 10.035387 10.113936 9.080413 7.826874 32 H 7.815008 8.242677 7.965922 7.218437 6.735264 33 H 9.003814 9.957516 10.011644 9.117108 8.071559 34 H 5.037906 5.927021 5.773602 4.665949 3.477672 35 H 6.797526 8.063911 8.384375 7.524871 6.151457 36 H 2.939961 4.261265 5.278518 5.289146 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182377 8.961092 8.579663 7.317755 6.351719 42 H 11.861964 12.843975 12.667137 11.470246 10.367508 43 H 11.001598 12.151898 12.251216 11.212013 9.959660 44 H 7.011048 8.165876 8.486416 7.727036 6.498567 45 H 5.331001 6.429736 6.739301 6.040892 4.858997 46 H 6.418157 7.396988 7.259354 6.092506 4.865223 47 H 6.812560 7.961440 8.093352 7.110566 5.799021 48 H 7.820031 8.912544 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397462 1.386406 32 H 5.525010 5.434307 6.219946 7.009744 7.080826 33 H 3.016672 3.475642 3.844181 3.842944 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273420 9.077521 10.450574 11.100065 10.459737 38 H 9.979007 10.546923 11.932367 12.768441 12.311776 39 H 8.082415 8.108520 9.392302 10.531092 10.517892 40 H 5.845046 6.076025 7.420159 8.429824 8.270185 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969321 4.898437 4.950038 4.022314 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789013 5.494769 5.261230 47 H 4.010465 4.750100 5.682127 6.005824 5.437566 48 H 2.665611 3.207453 3.968774 4.287159 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905855 0.000000 35 H 2.820244 7.100361 4.729304 3.486572 0.000000 36 H 7.826255 8.696691 8.495369 5.183616 5.218130 37 H 9.080011 8.276620 9.182619 5.566847 6.814243 38 H 10.967347 8.990290 10.795832 6.949299 8.936973 39 H 9.379726 7.272087 9.393669 4.964588 8.061614 40 H 7.076913 6.391936 7.492115 2.708616 5.603834 41 H 3.371056 5.069975 4.050953 3.173845 4.530289 42 H 3.392062 7.770669 4.605271 6.933632 6.069756 43 H 2.137511 7.887324 3.957582 6.553600 4.570694 44 H 2.790849 5.162018 2.696429 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262059 7.297026 6.143967 2.625831 3.063587 47 H 4.436293 8.521726 6.748877 3.875793 2.519324 48 H 3.083327 7.767553 5.618462 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325223 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755942 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738261 10.000985 7.256712 5.387815 42 H 11.086179 12.184609 13.839217 11.506475 9.451130 43 H 9.709745 11.110090 13.067575 11.484915 9.192090 44 H 5.972016 7.013472 8.967374 8.253100 6.073588 45 H 4.766369 5.423531 7.242261 6.626369 4.570988 46 H 5.816782 6.864191 8.428458 6.312115 3.970616 47 H 5.434133 7.013629 8.902083 7.516024 5.117381 48 H 6.732833 8.113101 9.909844 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524733 6.459288 6.096531 4.759945 4.396382 47 H 4.917937 6.929753 6.018900 4.919117 4.841878 48 H 3.562176 5.192651 4.591947 4.423298 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756989858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213106006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000038 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000312 -0.000003269 -0.000002021 2 9 -0.000000563 -0.000001497 -0.000000895 3 9 0.000002379 0.000003114 0.000001511 4 8 0.000000697 0.000000880 0.000000446 5 7 -0.000002204 0.000000714 0.000001231 6 7 -0.000002413 0.000001417 0.000001565 7 7 -0.000002956 0.000002349 0.000002383 8 7 0.000000494 -0.000001018 -0.000000925 9 7 -0.000000083 0.000001681 0.000001120 10 6 -0.000002908 0.000002504 0.000002286 11 6 -0.000002449 0.000001277 0.000001292 12 6 -0.000001402 -0.000000167 0.000000183 13 6 0.000000057 -0.000000223 -0.000000057 14 6 0.000000931 -0.000001176 -0.000001165 15 6 0.000002433 -0.000001138 -0.000001421 16 6 0.000000449 -0.000001828 -0.000001143 17 6 -0.000000506 -0.000002879 -0.000001772 18 6 -0.000000144 -0.000001539 -0.000001127 19 6 -0.000000151 0.000001211 0.000000684 20 6 -0.000000084 -0.000000889 -0.000000691 21 6 -0.000000863 -0.000001476 -0.000000499 22 6 -0.000000870 -0.000000769 -0.000000282 23 6 0.000000068 0.000000357 0.000000328 24 6 0.000000765 0.000000928 0.000000601 25 6 0.000000853 0.000000269 -0.000000096 26 6 0.000000643 0.000000331 0.000000074 27 6 0.000001275 0.000001520 0.000000769 28 6 0.000001692 0.000002028 0.000000732 29 6 0.000001278 0.000001220 0.000000565 30 6 0.000000581 0.000000035 -0.000000056 31 6 0.000000406 -0.000000368 -0.000000525 32 1 -0.000003207 0.000003169 0.000002954 33 1 -0.000002359 0.000000923 0.000001178 34 1 0.000000573 0.000000544 0.000000083 35 1 0.000000450 -0.000002044 -0.000001447 36 1 -0.000000880 -0.000003532 -0.000002184 37 1 -0.000001525 -0.000002339 -0.000001168 38 1 -0.000001502 -0.000001139 -0.000000415 39 1 0.000001349 0.000001885 0.000000889 40 1 0.000001365 0.000000658 0.000000103 41 1 0.000001651 0.000002119 0.000001054 42 1 0.000001625 0.000001592 0.000000669 43 1 0.000000314 -0.000000574 -0.000000433 44 1 -0.000001908 -0.000001073 -0.000000130 45 1 -0.000001821 -0.000000728 -0.000000054 46 1 0.000002964 -0.000000335 -0.000000937 47 1 0.000002974 -0.000001903 -0.000002008 48 1 0.000002845 -0.000000822 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001481 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 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= 3.82D-11 DEPred=-2.50D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.80414273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000024 0.000004 NO Predicted change in Energy=-1.252207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025396 10.793243 2.825096 3 9 0 2.451661 9.492841 0.044059 4 8 0 1.048677 8.394975 4.494278 5 7 0 1.086029 11.149277 5.102094 6 7 0 2.097043 10.862110 5.947820 7 7 0 2.723941 12.460352 4.473063 8 7 0 -0.528070 7.361690 6.474258 9 7 0 3.815127 4.275761 11.919165 10 6 0 3.051932 11.675307 5.531691 11 6 0 1.478436 12.094208 4.228376 12 6 0 -0.145745 10.401607 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317745 4.367630 15 6 0 -1.372947 7.095183 3.442901 16 6 0 -1.517968 7.870664 5.795372 17 6 0 -2.201400 7.295544 8.057925 18 6 0 -0.887284 7.037199 7.762377 19 6 0 3.017752 4.747226 11.215795 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088989 6.423670 10.051639 22 6 0 0.858277 5.861448 10.892575 23 6 0 2.036642 5.325518 10.352126 24 6 0 2.254670 5.360358 8.967738 25 6 0 1.298033 5.921814 8.135593 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196453 9.331173 2.025183 28 6 0 1.340229 9.811699 0.731401 29 6 0 0.380224 10.610015 0.125274 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018664 11.706861 6.015549 33 1 0 0.832322 12.479270 3.452384 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950303 4.120633 36 1 0 -2.739355 7.102432 8.975451 37 1 0 -0.985544 6.858362 10.482486 38 1 0 0.698618 5.841797 11.965729 39 1 0 3.168227 4.945594 8.554080 40 1 0 1.458417 5.944598 7.063057 41 1 0 1.968570 8.716724 2.471409 42 1 0 0.527754 10.969055 -0.887542 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971797 11.058753 4.865907 45 1 0 -0.284876 10.075115 6.172403 46 1 0 -0.491645 6.482800 3.646400 47 1 0 -2.267375 6.486090 3.597064 48 1 0 -1.343697 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409652 3.872008 5.494766 2.820818 0.000000 6 N 5.900393 5.172103 6.070836 3.049362 1.349025 7 N 7.599726 5.296343 5.338196 4.397073 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042052 8.930292 10.058114 10 C 7.183447 5.820906 5.936126 3.981185 2.079912 11 C 6.562102 3.992310 5.022229 3.733593 1.345459 12 C 4.052536 3.007926 5.791909 2.422980 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900361 2.440818 3.830926 15 C 3.744945 3.805656 5.650532 2.942637 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296616 9.523715 4.946850 5.864758 18 C 2.542175 6.307132 8.760774 4.033853 5.280176 19 C 8.185551 11.506150 12.151091 7.896969 9.060637 20 C 3.980607 7.581422 9.433486 4.692538 5.971661 21 C 4.701471 8.664050 10.771554 6.005380 6.943344 22 C 6.076017 9.885464 11.550593 6.884273 7.844914 23 C 6.760733 10.151470 11.126324 6.686705 7.898270 24 C 6.290507 9.250256 9.836070 5.538516 7.058364 25 C 4.973173 7.935828 8.919418 4.408841 6.047597 26 C 5.252984 2.376876 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575622 28 C 7.601594 4.083432 1.345136 4.031297 4.577847 29 C 7.845136 3.620721 2.354894 4.943828 5.055463 30 C 6.921915 2.347262 3.613300 4.794861 4.640921 31 C 5.589405 1.356428 4.072390 3.682822 3.634044 32 H 7.972927 6.895241 6.558664 4.701454 3.121802 33 H 6.741817 3.376793 4.812245 4.220642 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212108 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008390 6.783318 37 H 4.427793 8.671805 11.301134 6.508292 7.186932 38 H 6.778389 10.746545 12.590850 7.903407 8.684983 39 H 7.116042 9.694842 9.675297 5.733473 7.398475 40 H 4.910521 7.321654 7.927352 3.573634 5.574292 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884021 4.509231 2.597788 5.988425 6.018296 43 H 7.362235 2.559426 4.513481 5.764925 5.379232 44 H 4.116298 2.312028 6.117382 3.363946 2.073313 45 H 3.467063 3.840518 6.736786 2.723479 2.044203 46 H 4.223228 4.648316 5.540781 2.597672 5.136546 47 H 3.519784 4.382471 6.628250 3.930017 5.937655 48 H 4.645530 3.479584 4.927678 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369986 0.000000 9 N 9.054765 11.118573 7.617961 0.000000 10 C 1.321463 1.358149 5.684377 9.804874 0.000000 11 C 2.203912 1.321067 5.609526 11.213228 2.085665 12 C 2.427737 3.594303 3.341578 9.958144 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158159 10.330165 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970724 7.986580 2.304866 7.760597 7.291205 18 C 5.179649 7.298707 1.376074 6.856901 6.481159 19 C 8.123488 10.249052 6.472283 1.163106 8.961501 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428049 8.687613 3.724289 4.831489 7.607562 22 C 7.140852 9.393422 4.867670 3.508739 8.206836 23 C 7.074985 9.270471 5.075589 2.592414 8.036618 24 C 6.278058 8.416189 4.238680 3.510314 7.233299 25 C 5.461802 7.628881 2.857958 4.833288 6.554322 26 C 3.973127 4.237703 4.397291 11.261238 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788534 6.517169 12.725478 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255019 6.664907 13.702743 6.084067 31 C 4.863506 4.757731 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305848 9.492910 1.081520 33 H 3.231397 2.149503 6.096886 12.160636 3.145877 34 H 3.215205 4.952781 1.886205 8.089023 4.320764 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878424 3.348575 7.721188 8.143075 37 H 6.789369 9.014197 4.065527 5.637403 8.000908 38 H 7.960802 10.200356 5.828473 3.488161 8.998042 39 H 6.553257 8.562925 4.881166 3.491555 7.378170 40 H 5.082668 7.124933 2.510172 5.649857 6.142100 41 H 4.087128 4.311839 4.908373 10.601510 4.392290 42 H 7.014006 5.981914 8.265830 14.819540 6.933745 43 H 6.649475 5.951444 7.426412 14.619589 6.870479 44 H 3.259906 3.972063 4.056102 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136071 3.755717 46 H 5.583564 6.837726 2.961512 9.584256 6.563031 47 H 6.612393 7.834055 3.474205 10.542284 7.678918 48 H 6.031913 6.810612 4.159312 11.274611 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731241 4.782363 3.914766 4.693072 18 C 6.607506 4.329353 4.228261 3.662575 4.347080 19 C 10.255323 8.881936 8.854907 8.891195 9.230873 20 C 7.302620 5.296239 5.227623 4.916970 5.465818 21 C 8.277814 6.320314 6.464063 6.130412 6.765715 22 C 9.145679 7.396441 7.525163 7.324780 7.873888 23 C 9.144784 7.595420 7.558365 7.516199 7.905340 24 C 8.270962 6.769330 6.535597 6.570652 6.833231 25 C 7.307348 5.578848 5.286447 5.210644 5.525603 26 C 3.187485 2.502484 1.520228 2.534755 3.002502 27 C 3.545128 3.557048 2.528891 3.632020 3.689361 28 C 4.178251 4.690028 3.804088 4.784900 4.700320 29 C 4.499372 5.047048 4.346427 5.135893 5.141430 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332335 2.655348 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684903 5.841263 4.953399 5.698792 37 H 8.520515 6.465024 6.754734 6.299440 7.054213 38 H 9.978346 8.251570 8.485374 8.259169 8.860077 39 H 8.524657 7.238986 6.883352 7.046530 7.167087 40 H 6.771523 5.112185 4.579717 4.582263 4.737721 41 H 3.838563 3.799114 2.721611 3.875424 3.839130 42 H 5.323757 6.092047 5.430716 6.189908 6.113287 43 H 4.887069 5.048849 4.694347 5.099590 5.383618 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526250 12.819068 9.499194 30 C 5.863994 8.199385 7.934067 12.647957 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739375 7.894315 6.994675 8.745336 7.059651 33 H 5.679147 7.568718 7.151869 11.172786 7.997380 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824652 2.747350 2.727752 4.584867 2.162750 38 H 6.863153 5.078821 4.648897 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026049 2.680510 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848277 42 H 7.645021 10.048101 9.606400 13.834812 10.572076 43 H 6.508522 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085533 4.956771 9.801681 6.065379 45 H 2.553875 3.867076 3.481357 8.045468 4.411942 46 H 2.756371 4.800559 4.171949 8.521962 5.053761 47 H 2.703925 4.534186 4.422466 9.434048 5.598215 48 H 3.435145 5.727663 5.398547 10.192758 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970794 9.003473 8.954986 7.855397 6.654577 27 C 8.633071 9.528064 9.278425 8.067605 6.997939 28 C 10.019393 10.912663 10.638100 9.406799 8.363913 29 C 10.783245 11.777615 11.630053 10.452828 9.326672 30 C 10.267818 11.365255 11.381504 10.296973 9.078109 31 C 8.911573 10.035402 10.113939 9.080403 7.826862 32 H 7.815045 8.242711 7.965918 7.218392 6.735219 33 H 9.003848 9.957544 10.011643 9.117078 8.071528 34 H 5.037922 5.927035 5.773605 4.665938 3.477658 35 H 6.797532 8.063916 8.384377 7.524868 6.151453 36 H 2.939956 4.261263 5.278522 5.289155 4.289489 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182391 8.961105 8.579663 7.317741 6.351702 42 H 11.861980 12.843989 12.667138 11.470233 10.367494 43 H 11.001616 12.151913 12.251219 11.212002 9.959648 44 H 7.011074 8.165897 8.486418 7.727018 6.498547 45 H 5.331031 6.429760 6.739303 6.040871 4.858973 46 H 6.418155 7.396988 7.259360 6.092517 4.865235 47 H 6.812547 7.961430 8.093352 7.110576 5.799033 48 H 7.820031 8.912545 8.891832 7.767240 6.490867 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434316 6.219958 7.009755 7.080834 33 H 3.016663 3.475631 3.844171 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196488 37 H 8.273449 9.077548 10.450602 11.100093 10.459767 38 H 9.979029 10.546945 11.932389 12.768464 12.311799 39 H 8.082392 8.108495 9.392276 10.531068 10.517871 40 H 5.845018 6.075993 7.420129 8.429796 8.270160 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330418 3.686631 4.789003 5.494760 5.261224 47 H 4.010464 4.750096 5.682122 6.005820 5.437565 48 H 2.665610 3.207450 3.968769 4.287153 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948036 4.905846 0.000000 35 H 2.820246 7.100360 4.729303 3.486570 0.000000 36 H 7.826260 8.696700 8.495383 5.183620 5.218129 37 H 9.080041 8.276688 9.182678 5.566872 6.814255 38 H 10.967370 8.990346 10.795877 6.949318 8.936980 39 H 9.379705 7.272008 9.393616 4.964568 8.061608 40 H 7.076888 6.391855 7.492055 2.708579 5.603826 41 H 3.371056 5.069984 4.050941 3.173843 4.530287 42 H 3.392062 7.770681 4.605266 6.933631 6.069756 43 H 2.137511 7.887331 3.957581 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051990 46 H 4.262054 7.297024 6.143955 2.625832 3.063587 47 H 4.436293 8.521725 6.748872 3.875792 2.519325 48 H 3.083325 7.767557 5.618453 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325205 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303096 4.962987 4.305984 0.000000 40 H 4.755955 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738287 10.001005 7.256685 5.387780 42 H 11.086180 12.184638 13.839239 11.506450 9.451102 43 H 9.709749 11.110120 13.067598 11.484894 9.192066 44 H 5.972025 7.013518 8.967407 8.253067 6.073548 45 H 4.766381 5.423583 7.242297 6.626333 4.570941 46 H 5.816779 6.864186 8.428455 6.312130 3.970636 47 H 5.434122 7.013609 8.902066 7.516042 5.117406 48 H 6.732827 8.113100 9.909843 8.021481 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524723 6.459279 6.096526 4.759946 4.396382 47 H 4.917932 6.929748 6.018900 4.919119 4.841877 48 H 3.562174 5.192645 4.591943 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754260389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210376662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000027 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2189. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2820 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000218 -0.000003275 -0.000002207 2 9 -0.000000377 -0.000001565 -0.000000912 3 9 0.000002386 0.000003127 0.000001477 4 8 0.000000710 0.000000842 0.000000384 5 7 -0.000002109 0.000000814 0.000000886 6 7 -0.000002383 0.000001516 0.000001633 7 7 -0.000002987 0.000002386 0.000002270 8 7 0.000000407 -0.000000994 -0.000000659 9 7 -0.000000003 0.000001666 0.000001180 10 6 -0.000002844 0.000002374 0.000002369 11 6 -0.000002492 0.000001337 0.000001607 12 6 -0.000001567 -0.000000484 0.000000084 13 6 0.000000235 -0.000000022 -0.000000151 14 6 0.000000788 -0.000001377 -0.000001023 15 6 0.000002534 -0.000001059 -0.000001304 16 6 0.000000305 -0.000001687 -0.000001346 17 6 -0.000000363 -0.000002860 -0.000001844 18 6 0.000000017 -0.000001697 -0.000000978 19 6 -0.000000048 0.000001097 0.000000775 20 6 -0.000000052 -0.000000926 -0.000000566 21 6 -0.000000857 -0.000001374 -0.000000888 22 6 -0.000000863 -0.000000728 -0.000000279 23 6 -0.000000136 0.000000482 0.000000288 24 6 0.000000715 0.000000946 0.000000340 25 6 0.000000649 0.000000265 0.000000078 26 6 0.000000591 0.000000367 0.000000080 27 6 0.000001381 0.000001565 0.000000651 28 6 0.000001673 0.000001926 0.000001008 29 6 0.000001373 0.000001247 0.000000443 30 6 0.000000606 0.000000059 -0.000000160 31 6 0.000000136 -0.000000371 -0.000000154 32 1 -0.000003190 0.000003207 0.000002918 33 1 -0.000002340 0.000000879 0.000001214 34 1 0.000000594 0.000000464 0.000000266 35 1 0.000000403 -0.000002004 -0.000001461 36 1 -0.000000805 -0.000003569 -0.000002154 37 1 -0.000001516 -0.000002296 -0.000001164 38 1 -0.000001486 -0.000001123 -0.000000369 39 1 0.000001363 0.000001836 0.000000907 40 1 0.000001355 0.000000641 0.000000094 41 1 0.000001600 0.000002161 0.000001002 42 1 0.000001604 0.000001605 0.000000660 43 1 0.000000283 -0.000000556 -0.000000462 44 1 -0.000001942 -0.000001026 -0.000000272 45 1 -0.000001828 -0.000000718 -0.000000003 46 1 0.000002907 -0.000000339 -0.000000966 47 1 0.000002945 -0.000001936 -0.000002028 48 1 0.000002846 -0.000000821 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000041 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -6.73D-11 DEPred=-1.25D-11 R= 5.37D+00 Trust test= 5.37D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.94923397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 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-0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00000 0.00000 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 -0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.822766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995934 7.979335 6.700012 2 9 0 -2.025398 10.793234 2.825096 3 9 0 2.451671 9.492859 0.044065 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097039 10.862109 5.947819 7 7 0 2.723926 12.460365 4.473072 8 7 0 -0.528069 7.361683 6.474255 9 7 0 3.815124 4.275756 11.919163 10 6 0 3.051923 11.675313 5.531694 11 6 0 1.478422 12.094216 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372940 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747222 11.215794 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088970 6.423706 10.051640 22 6 0 0.858295 5.861483 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254651 5.360319 8.967732 25 6 0 1.298015 5.921777 8.135587 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340235 9.811710 0.731406 29 6 0 0.380229 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143190 32 1 0 4.018656 11.706869 6.015550 33 1 0 0.832306 12.479281 3.452397 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739349 7.102437 8.975452 37 1 0 -0.985510 6.858429 10.482488 38 1 0 0.698650 5.841861 11.965734 39 1 0 3.168193 4.945525 8.554072 40 1 0 1.458385 5.944533 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527759 10.969066 -0.887536 43 1 0 -1.546209 11.552201 0.428221 44 1 0 -0.971803 11.058745 4.865905 45 1 0 -0.284881 10.075110 6.172403 46 1 0 -0.491638 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597057 48 1 0 -1.343686 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494761 2.820820 0.000000 6 N 5.900386 5.172101 6.070825 3.049360 1.349025 7 N 7.599717 5.296342 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339813 9 N 9.345938 12.621066 13.042052 8.930290 10.058116 10 C 7.183439 5.820904 5.936116 3.981187 2.079912 11 C 6.562092 3.992309 5.022231 3.733601 1.345459 12 C 4.052527 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650538 2.942636 5.023461 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506147 12.151092 7.896967 9.060639 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664033 10.771541 6.005365 6.943314 22 C 6.076017 9.885450 11.550582 6.884260 7.844890 23 C 6.760732 10.151467 11.126324 6.686703 7.898271 24 C 6.290505 9.250264 9.836083 5.538527 7.058390 25 C 4.973171 7.935837 8.919433 4.408855 6.047625 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558652 4.701456 3.121802 33 H 6.741805 3.376793 4.812253 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671777 11.301111 6.508267 7.186880 38 H 6.778390 10.746525 12.590832 7.903388 8.684943 39 H 7.116039 9.694858 9.675322 5.733494 7.398521 40 H 4.910517 7.321673 7.927380 3.573667 5.574347 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116288 2.312025 6.117377 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628256 3.930017 5.937655 48 H 4.645535 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054768 11.118580 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804881 0.000000 11 C 2.203912 1.321067 5.609528 11.213232 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271241 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123491 10.249059 6.472282 1.163106 8.961507 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074986 9.270475 5.075588 2.592414 8.036622 24 C 6.278090 8.416225 4.238682 3.510313 7.233337 25 C 5.461836 7.628918 2.857961 4.833288 6.554360 26 C 3.973122 4.237705 4.397290 11.261237 4.555878 27 C 4.306023 4.256419 5.162085 11.415144 4.607961 28 C 5.374668 4.788532 6.517170 12.725477 5.426385 29 C 6.075604 5.274466 7.189313 13.820897 6.123898 30 C 5.844860 5.255016 6.664906 13.702742 6.084061 31 C 4.863501 4.757730 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305851 9.492919 1.081520 33 H 3.231397 2.149503 6.096888 12.160640 3.145877 34 H 3.215205 4.952788 1.886205 8.089021 4.320767 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789314 9.014138 4.065520 5.637404 8.000850 38 H 7.960759 10.200310 5.828468 3.488161 8.997996 39 H 6.553312 8.562988 4.881170 3.491554 7.378234 40 H 5.082732 7.125001 2.510178 5.649857 6.142170 41 H 4.087120 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951440 7.426411 14.619587 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837733 2.961509 9.584250 6.563034 47 H 6.612393 7.834059 3.474205 10.542282 7.678919 48 H 6.031909 6.810615 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157769 4.731232 4.782360 3.914766 4.693076 18 C 6.607502 4.329348 4.228258 3.662574 4.347081 19 C 10.255327 8.881936 8.854905 8.891194 9.230870 20 C 7.302618 5.296235 5.227620 4.916969 5.465817 21 C 8.277784 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396420 7.525150 7.324776 7.873889 23 C 9.144786 7.595419 7.558363 7.516198 7.905337 24 C 8.270993 6.769348 6.535607 6.570654 6.833224 25 C 7.307379 5.578868 5.286460 5.210647 5.525596 26 C 3.187489 2.502482 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818228 34 H 4.332342 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520460 6.464981 6.754708 6.299430 7.054218 38 H 9.978304 8.251539 8.485355 8.259162 8.860080 39 H 8.524710 7.239018 6.883371 7.046535 7.167077 40 H 6.771582 5.112226 4.579744 4.582269 4.737708 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092044 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976493 8.526249 12.819068 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574169 11.411024 7.713873 32 H 6.739376 7.894308 6.994673 8.745343 7.059652 33 H 5.679146 7.568707 7.151864 11.172790 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660331 6.848278 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085523 4.956766 9.801681 6.065375 45 H 2.553873 3.867065 3.481351 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534195 4.422470 9.434047 5.598218 48 H 3.435145 5.727667 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855408 6.654589 27 C 8.633058 9.528052 9.278424 8.067617 6.997953 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630052 10.452839 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078119 31 C 8.911557 10.035389 10.113936 9.080412 7.826873 32 H 7.815012 8.242682 7.965924 7.218434 6.735261 33 H 9.003818 9.957520 10.011645 9.117105 8.071556 34 H 5.037908 5.927023 5.773602 4.665948 3.477671 35 H 6.797527 8.063912 8.384375 7.524870 6.151457 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961093 8.579663 7.317754 6.351717 42 H 11.861966 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151900 12.251216 11.212012 9.959659 44 H 7.011051 8.165878 8.486416 7.727034 6.498565 45 H 5.331005 6.429739 6.739302 6.040890 4.858995 46 H 6.418157 7.396988 7.259354 6.092506 4.865224 47 H 6.812558 7.961439 8.093351 7.110566 5.799022 48 H 7.820031 8.912544 8.891827 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009745 7.080827 33 H 3.016671 3.475640 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273423 9.077524 10.450577 11.100068 10.459740 38 H 9.979010 10.546926 11.932370 12.768444 12.311778 39 H 8.082413 8.108517 9.392299 10.531090 10.517890 40 H 5.845044 6.076022 7.420156 8.429821 8.270182 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466229 5.684614 6.107063 5.411055 46 H 3.330422 3.686639 4.789012 5.494768 5.261229 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948039 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826255 8.696691 8.495369 5.183616 5.218130 37 H 9.080014 8.276628 9.182626 5.566850 6.814245 38 H 10.967350 8.990297 10.795837 6.949301 8.936974 39 H 9.379724 7.272080 9.393665 4.964586 8.061613 40 H 7.076911 6.391929 7.492110 2.708612 5.603833 41 H 3.371056 5.069976 4.050952 3.173845 4.530288 42 H 3.392062 7.770670 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143966 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738264 10.000987 7.256710 5.387811 42 H 11.086178 12.184612 13.839219 11.506472 9.451127 43 H 9.709745 11.110093 13.067578 11.484913 9.192087 44 H 5.972015 7.013477 8.967378 8.253097 6.073584 45 H 4.766370 5.423537 7.242266 6.626365 4.570984 46 H 5.816782 6.864191 8.428458 6.312116 3.970618 47 H 5.434132 7.013627 8.902080 7.516025 5.117383 48 H 6.732832 8.113101 9.909844 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459287 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756657727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212773886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1355 726. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000277 -0.000003273 -0.000002052 2 9 -0.000000543 -0.000001502 -0.000000905 3 9 0.000002377 0.000003118 0.000001504 4 8 0.000000692 0.000000881 0.000000427 5 7 -0.000002215 0.000000736 0.000001168 6 7 -0.000002403 0.000001426 0.000001556 7 7 -0.000002938 0.000002356 0.000002358 8 7 0.000000467 -0.000001014 -0.000000903 9 7 -0.000000080 0.000001686 0.000001121 10 6 -0.000002904 0.000002498 0.000002310 11 6 -0.000002442 0.000001267 0.000001374 12 6 -0.000001431 -0.000000242 0.000000172 13 6 0.000000101 -0.000000172 -0.000000072 14 6 0.000000897 -0.000001227 -0.000001129 15 6 0.000002458 -0.000001118 -0.000001393 16 6 0.000000434 -0.000001788 -0.000001201 17 6 -0.000000512 -0.000002880 -0.000001769 18 6 -0.000000107 -0.000001559 -0.000001086 19 6 -0.000000116 0.000001179 0.000000713 20 6 -0.000000073 -0.000000905 -0.000000644 21 6 -0.000000872 -0.000001449 -0.000000587 22 6 -0.000000877 -0.000000759 -0.000000285 23 6 0.000000041 0.000000374 0.000000336 24 6 0.000000760 0.000000933 0.000000544 25 6 0.000000800 0.000000276 -0.000000071 26 6 0.000000646 0.000000332 0.000000082 27 6 0.000001288 0.000001531 0.000000748 28 6 0.000001683 0.000002010 0.000000786 29 6 0.000001297 0.000001222 0.000000544 30 6 0.000000591 0.000000038 -0.000000082 31 6 0.000000374 -0.000000371 -0.000000459 32 1 -0.000003210 0.000003177 0.000002941 33 1 -0.000002361 0.000000917 0.000001177 34 1 0.000000570 0.000000537 0.000000110 35 1 0.000000442 -0.000002043 -0.000001445 36 1 -0.000000863 -0.000003542 -0.000002180 37 1 -0.000001516 -0.000002335 -0.000001169 38 1 -0.000001502 -0.000001138 -0.000000397 39 1 0.000001361 0.000001874 0.000000889 40 1 0.000001364 0.000000657 0.000000100 41 1 0.000001641 0.000002127 0.000001046 42 1 0.000001619 0.000001594 0.000000670 43 1 0.000000307 -0.000000570 -0.000000440 44 1 -0.000001908 -0.000001062 -0.000000153 45 1 -0.000001820 -0.000000724 -0.000000044 46 1 0.000002949 -0.000000335 -0.000000944 47 1 0.000002967 -0.000001912 -0.000002013 48 1 0.000002845 -0.000000826 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000035 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 4.55D-11 DEPred=-9.82D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.98140040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.326463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979335 6.700014 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097042 10.862110 5.947820 7 7 0 2.723937 12.460356 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815126 4.275759 11.919164 10 6 0 3.051930 11.675309 5.531691 11 6 0 1.478432 12.094210 4.228378 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095181 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423677 10.051639 22 6 0 0.858281 5.861455 10.892576 23 6 0 2.036641 5.325517 10.352126 24 6 0 2.254666 5.360349 8.967736 25 6 0 1.298029 5.921806 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125275 30 6 0 -0.763064 10.931693 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018662 11.706863 6.015549 33 1 0 0.832318 12.479272 3.452387 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739353 7.102434 8.975451 37 1 0 -0.985537 6.858375 10.482487 38 1 0 0.698625 5.841810 11.965730 39 1 0 3.168219 4.945579 8.554078 40 1 0 1.458410 5.944584 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971799 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491643 6.482799 3.646400 47 1 0 -2.267373 6.486088 3.597063 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409649 3.872007 5.494765 2.820818 0.000000 6 N 5.900391 5.172103 6.070833 3.049362 1.349025 7 N 7.599724 5.296342 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058115 10 C 7.183445 5.820906 5.936124 3.981185 2.079912 11 C 6.562100 3.992310 5.022230 3.733595 1.345459 12 C 4.052533 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523715 4.946849 5.864756 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884271 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898271 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919421 4.408844 6.047604 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972926 6.895240 6.558661 4.701455 3.121802 33 H 6.741814 3.376793 4.812246 4.220644 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783316 37 H 4.427794 8.671800 11.301129 6.508287 7.186921 38 H 6.778389 10.746542 12.590846 7.903403 8.684975 39 H 7.116041 9.694846 9.675302 5.733477 7.398486 40 H 4.910520 7.321658 7.927358 3.573641 5.574304 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116295 2.312028 6.117382 3.363946 2.073313 45 H 3.467060 3.840519 6.736785 2.723479 2.044203 46 H 4.223229 4.648317 5.540783 2.597672 5.136546 47 H 3.519786 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054766 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804877 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330164 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952211 17 C 5.970723 7.986578 2.304866 7.760597 7.291204 18 C 5.179649 7.298707 1.376074 6.856901 6.481159 19 C 8.123490 10.249055 6.472283 1.163106 8.961504 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428043 8.687607 3.724288 4.831489 7.607556 22 C 7.140847 9.393417 4.867669 3.508739 8.206831 23 C 7.074986 9.270473 5.075589 2.592414 8.036620 24 C 6.278066 8.416197 4.238681 3.510313 7.233308 25 C 5.461810 7.628889 2.857959 4.833288 6.554331 26 C 3.973126 4.237703 4.397291 11.261238 4.555880 27 C 4.306030 4.256418 5.162084 11.415144 4.607966 28 C 5.374675 4.788533 6.517169 12.725478 5.426391 29 C 6.075610 5.274468 7.189313 13.820897 6.123903 30 C 5.844865 5.255018 6.664907 13.702743 6.084065 31 C 4.863505 4.757730 5.332415 12.488345 5.351303 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215205 4.952783 1.886205 8.089022 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833187 8.878421 3.348575 7.721188 8.143072 37 H 6.789358 9.014185 4.065526 5.637403 8.000897 38 H 7.960794 10.200347 5.828472 3.488161 8.998034 39 H 6.553270 8.562939 4.881167 3.491555 7.378184 40 H 5.082683 7.124948 2.510173 5.649857 6.142116 41 H 4.087127 4.311840 4.908374 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819539 6.933743 43 H 6.649473 5.951443 7.426412 14.619588 6.870478 44 H 3.259906 3.972063 4.056102 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583564 6.837727 2.961511 9.584254 6.563032 47 H 6.612393 7.834056 3.474205 10.542283 7.678918 48 H 6.031912 6.810612 4.159312 11.274610 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157777 4.731239 4.782362 3.914766 4.693073 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255325 8.881937 8.854907 8.891195 9.230872 20 C 7.302620 5.296238 5.227622 4.916970 5.465818 21 C 8.277808 6.320309 6.464060 6.130411 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873888 23 C 9.144785 7.595420 7.558364 7.516199 7.905339 24 C 8.270969 6.769334 6.535599 6.570653 6.833229 25 C 7.307355 5.578852 5.286450 5.210645 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545129 3.557048 2.528891 3.632021 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077268 5.684901 5.841262 4.953399 5.698793 37 H 8.520504 6.465015 6.754729 6.299438 7.054214 38 H 9.978338 8.251564 8.485371 8.259167 8.860078 39 H 8.524669 7.238993 6.883356 7.046531 7.167084 40 H 6.771536 5.112194 4.579723 4.582264 4.737718 41 H 3.838564 3.799113 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773526 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863994 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574172 11.411026 7.713875 32 H 6.739376 7.894314 6.994675 8.745339 7.059652 33 H 5.679147 7.568716 7.151868 11.172788 7.997380 34 H 2.424750 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365429 5.085530 4.956770 9.801681 6.065378 45 H 2.553874 3.867073 3.481356 8.045468 4.411941 46 H 2.756371 4.800560 4.171948 8.521960 5.053760 47 H 2.703926 4.534188 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855399 6.654580 27 C 8.633069 9.528061 9.278425 8.067608 6.997942 28 C 10.019390 10.912661 10.638099 9.406802 8.363916 29 C 10.783242 11.777612 11.630053 10.452830 9.326675 30 C 10.267815 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815039 8.242706 7.965921 7.218402 6.735229 33 H 9.003842 9.957540 10.011644 9.117084 8.071534 34 H 5.037919 5.927032 5.773605 4.665941 3.477661 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961102 8.579663 7.317743 6.351705 42 H 11.861977 12.843987 12.667138 11.470236 10.367497 43 H 11.001613 12.151911 12.251218 11.212004 9.959651 44 H 7.011069 8.165893 8.486418 7.727021 6.498550 45 H 5.331026 6.429756 6.739303 6.040875 4.858978 46 H 6.418155 7.396988 7.259358 6.092514 4.865232 47 H 6.812549 7.961431 8.093351 7.110573 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219955 7.009752 7.080832 33 H 3.016664 3.475632 3.844173 3.842939 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273444 9.077543 10.450597 11.100088 10.459761 38 H 9.979025 10.546941 11.932385 12.768460 12.311795 39 H 8.082397 8.108499 9.392281 10.531073 10.517875 40 H 5.845023 6.075999 7.420134 8.429801 8.270164 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733363 3.969325 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207451 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826259 8.696698 8.495380 5.183619 5.218129 37 H 9.080036 8.276676 9.182668 5.566868 6.814253 38 H 10.967366 8.990337 10.795870 6.949315 8.936979 39 H 9.379709 7.272025 9.393627 4.964572 8.061609 40 H 7.076893 6.391871 7.492067 2.708586 5.603828 41 H 3.371056 5.069982 4.050944 3.173843 4.530287 42 H 3.392062 7.770678 4.605267 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638413 2.573029 45 H 4.093715 4.605177 3.798235 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738282 10.001001 7.256690 5.387787 42 H 11.086180 12.184633 13.839235 11.506455 9.451107 43 H 9.709748 11.110115 13.067594 11.484898 9.192071 44 H 5.972022 7.013509 8.967401 8.253074 6.073555 45 H 4.766378 5.423574 7.242291 6.626340 4.570950 46 H 5.816780 6.864187 8.428455 6.312127 3.970632 47 H 5.434124 7.013612 8.902069 7.516038 5.117400 48 H 6.732829 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754686413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210802660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000019 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2988 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2251 848. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000220 -0.000003282 -0.000002168 2 9 -0.000000410 -0.000001556 -0.000000899 3 9 0.000002384 0.000003127 0.000001483 4 8 0.000000707 0.000000836 0.000000401 5 7 -0.000002142 0.000000778 0.000000935 6 7 -0.000002376 0.000001509 0.000001637 7 7 -0.000002971 0.000002361 0.000002321 8 7 0.000000450 -0.000000986 -0.000000736 9 7 -0.000000004 0.000001663 0.000001181 10 6 -0.000002846 0.000002410 0.000002323 11 6 -0.000002467 0.000001351 0.000001563 12 6 -0.000001549 -0.000000454 0.000000095 13 6 0.000000217 -0.000000055 -0.000000139 14 6 0.000000808 -0.000001350 -0.000001044 15 6 0.000002524 -0.000001059 -0.000001312 16 6 0.000000315 -0.000001708 -0.000001321 17 6 -0.000000442 -0.000002842 -0.000001831 18 6 -0.000000025 -0.000001674 -0.000001006 19 6 -0.000000217 0.000001202 0.000000626 20 6 -0.000000043 -0.000000930 -0.000000563 21 6 -0.000000866 -0.000001387 -0.000000783 22 6 -0.000000747 -0.000000787 -0.000000320 23 6 -0.000000046 0.000000428 0.000000350 24 6 0.000000719 0.000000930 0.000000508 25 6 0.000000725 0.000000243 0.000000035 26 6 0.000000582 0.000000364 0.000000086 27 6 0.000001374 0.000001561 0.000000659 28 6 0.000001674 0.000001942 0.000000971 29 6 0.000001359 0.000001245 0.000000463 30 6 0.000000609 0.000000053 -0.000000149 31 6 0.000000184 -0.000000375 -0.000000215 32 1 -0.000003202 0.000003198 0.000002920 33 1 -0.000002356 0.000000889 0.000001198 34 1 0.000000596 0.000000475 0.000000239 35 1 0.000000406 -0.000002008 -0.000001460 36 1 -0.000000806 -0.000003564 -0.000002158 37 1 -0.000001518 -0.000002288 -0.000001170 38 1 -0.000001496 -0.000001107 -0.000000395 39 1 0.000001333 0.000001845 0.000000895 40 1 0.000001345 0.000000640 0.000000083 41 1 0.000001608 0.000002154 0.000001010 42 1 0.000001606 0.000001603 0.000000663 43 1 0.000000287 -0.000000559 -0.000000457 44 1 -0.000001944 -0.000001024 -0.000000260 45 1 -0.000001827 -0.000000718 -0.000000008 46 1 0.000002914 -0.000000340 -0.000000962 47 1 0.000002948 -0.000001933 -0.000002026 48 1 0.000002846 -0.000000822 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001479 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 0.000000038 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 4.05D-11 DEPred=-6.33D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.10379763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000023 0.000004 NO Predicted change in Energy=-1.108098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979337 6.700012 2 9 0 -2.025399 10.793231 2.825094 3 9 0 2.451675 9.492864 0.044068 4 8 0 1.048679 8.394973 4.494279 5 7 0 1.086019 11.149277 5.102097 6 7 0 2.097036 10.862110 5.947819 7 7 0 2.723922 12.460368 4.473074 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815124 4.275754 11.919161 10 6 0 3.051919 11.675316 5.531695 11 6 0 1.478418 12.094218 4.228387 12 6 0 -0.145751 10.401601 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372937 7.095174 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201396 7.295550 8.057925 18 6 0 -0.887281 7.037198 7.762375 19 6 0 3.017749 4.747220 11.215792 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423716 10.051640 22 6 0 0.858300 5.861492 10.892577 23 6 0 2.036640 5.325513 10.352123 24 6 0 2.254646 5.360307 8.967730 25 6 0 1.298010 5.921766 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025187 28 6 0 1.340238 9.811713 0.731408 29 6 0 0.380231 10.610025 0.125279 30 6 0 -0.763062 10.931694 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018652 11.706872 6.015552 33 1 0 0.832301 12.479283 3.452399 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950291 4.120626 36 1 0 -2.739348 7.102442 8.975453 37 1 0 -0.985500 6.858448 10.482489 38 1 0 0.698660 5.841879 11.965735 39 1 0 3.168183 4.945504 8.554068 40 1 0 1.458375 5.944515 7.063046 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527762 10.969069 -0.887535 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491636 6.482793 3.646400 47 1 0 -2.267365 6.486079 3.597055 48 1 0 -1.343683 7.408173 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886198 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409639 3.872007 5.494759 2.820821 0.000000 6 N 5.900382 5.172101 6.070822 3.049360 1.349025 7 N 7.599713 5.296342 5.338192 4.397082 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339813 9 N 9.345938 12.621065 13.042050 8.930289 10.058117 10 C 7.183435 5.820905 5.936113 3.981187 2.079912 11 C 6.562088 3.992310 5.022231 3.733603 1.345459 12 C 4.052523 3.007925 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744952 3.805656 5.650540 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864745 18 C 2.542175 6.307126 8.760775 4.033850 5.280169 19 C 8.185550 11.506147 12.151090 7.896966 9.060640 20 C 3.980606 7.581417 9.433486 4.692535 5.971657 21 C 4.701472 8.664030 10.771537 6.005360 6.943306 22 C 6.076017 9.885447 11.550578 6.884256 7.844883 23 C 6.760731 10.151466 11.126323 6.686702 7.898271 24 C 6.290504 9.250267 9.836086 5.538530 7.058398 25 C 4.973170 7.935839 8.919436 4.408859 6.047634 26 C 5.252980 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601594 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921911 2.347262 3.613300 4.794862 4.640916 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972917 6.895239 6.558648 4.701456 3.121802 33 H 6.741801 3.376793 4.812254 4.220654 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783303 37 H 4.427795 8.671771 11.301104 6.508260 7.186865 38 H 6.778391 10.746521 12.590825 7.903382 8.684932 39 H 7.116038 9.694863 9.675328 5.733500 7.398535 40 H 4.910515 7.321679 7.927387 3.573676 5.574363 41 H 6.562864 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117376 3.363946 2.073312 45 H 3.467048 3.840517 6.736783 2.723480 2.044203 46 H 4.223233 4.648317 5.540794 2.597672 5.136548 47 H 3.519797 4.382469 6.628258 3.930017 5.937655 48 H 4.645537 3.479585 4.927685 3.331682 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369990 0.000000 9 N 9.054769 11.118582 7.617959 0.000000 10 C 1.321463 1.358149 5.684380 9.804883 0.000000 11 C 2.203912 1.321067 5.609529 11.213233 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271241 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701329 6.828677 3.158156 10.330159 6.702248 16 C 4.694708 6.388078 1.303779 8.880655 5.952211 17 C 5.970713 7.986567 2.304866 7.760595 7.291193 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123492 10.249060 6.472281 1.163106 8.961508 20 C 5.543224 7.773824 2.454793 5.390105 6.759354 21 C 6.428008 8.687572 3.724284 4.831489 7.607520 22 C 7.140817 9.393387 4.867666 3.508739 8.206800 23 C 7.074987 9.270476 5.075587 2.592414 8.036623 24 C 6.278100 8.416236 4.238683 3.510313 7.233347 25 C 5.461846 7.628928 2.857962 4.833287 6.554371 26 C 3.973121 4.237705 4.397290 11.261236 4.555878 27 C 4.306021 4.256419 5.162085 11.415142 4.607960 28 C 5.374665 4.788531 6.517170 12.725476 5.426383 29 C 6.075602 5.274465 7.189313 13.820895 6.123896 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757730 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305852 9.492921 1.081520 33 H 3.231397 2.149503 6.096889 12.160641 3.145877 34 H 3.215205 4.952790 1.886204 8.089020 4.320768 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833175 8.878407 3.348575 7.721184 8.143059 37 H 6.789298 9.014122 4.065518 5.637404 8.000833 38 H 7.960746 10.200296 5.828467 3.488161 8.997982 39 H 6.553328 8.563006 4.881171 3.491554 7.378253 40 H 5.082751 7.125020 2.510180 5.649857 6.142190 41 H 4.087117 4.311842 4.908375 10.601508 4.392283 42 H 7.013995 5.981908 8.265831 14.819537 6.933734 43 H 6.649469 5.951439 7.426411 14.619586 6.870473 44 H 3.259907 3.972061 4.056101 10.893672 4.124779 45 H 2.518601 4.198820 2.740975 9.136072 3.755719 46 H 5.583563 6.837735 2.961508 9.584247 6.563034 47 H 6.612392 7.834059 3.474205 10.542280 7.678919 48 H 6.031908 6.810615 4.159309 11.274603 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157766 4.731229 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255328 8.881936 8.854904 8.891193 9.230868 20 C 7.302617 5.296234 5.227620 4.916969 5.465817 21 C 8.277776 6.320283 6.464043 6.130405 6.765718 22 C 9.145647 7.396415 7.525147 7.324775 7.873889 23 C 9.144787 7.595419 7.558362 7.516197 7.905335 24 C 8.271002 6.769353 6.535610 6.570655 6.833221 25 C 7.307388 5.578874 5.286463 5.210647 5.525593 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689367 28 C 4.178252 4.690024 3.804088 4.784902 4.700327 29 C 4.499371 5.047044 4.346427 5.135895 5.141436 30 C 4.216908 4.365984 3.844299 4.425988 4.669974 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060530 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077253 5.684889 5.841257 4.953400 5.698799 37 H 8.520445 6.464970 6.754701 6.299428 7.054219 38 H 9.978293 8.251531 8.485350 8.259161 8.860081 39 H 8.524725 7.239027 6.883377 7.046536 7.167073 40 H 6.771599 5.112238 4.579751 4.582270 4.737703 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323755 6.092043 5.430716 6.189910 6.113294 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311379 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227000 0.000000 21 C 4.717155 3.032716 2.500881 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708565 27 C 4.869856 7.216865 6.520710 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411023 7.713872 32 H 6.739376 7.894305 6.994671 8.745345 7.059651 33 H 5.679146 7.568703 7.151862 11.172790 7.997377 34 H 2.424750 4.144300 3.120726 7.025994 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085520 4.956764 9.801681 6.065375 45 H 2.553872 3.867061 3.481350 8.045468 4.411937 46 H 2.756371 4.800563 4.171948 8.521953 5.053757 47 H 2.703928 4.534198 4.422471 9.434045 5.598218 48 H 3.435145 5.727668 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003456 8.954983 7.855410 6.654593 27 C 8.633054 9.528048 9.278423 8.067620 6.997956 28 C 10.019375 10.912647 10.638098 9.406814 8.363930 29 C 10.783227 11.777598 11.630051 10.452842 9.326688 30 C 10.267799 11.365239 11.381501 10.296985 9.078122 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815002 8.242673 7.965925 7.218446 6.735272 33 H 9.003811 9.957513 10.011645 9.117113 8.071564 34 H 5.037904 5.927019 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939962 4.261266 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182375 8.961089 8.579662 7.317757 6.351721 42 H 11.861962 12.843973 12.667136 11.470248 10.367509 43 H 11.001597 12.151897 12.251216 11.212014 9.959661 44 H 7.011045 8.165874 8.486417 7.727040 6.498571 45 H 5.330998 6.429734 6.739302 6.040896 4.859002 46 H 6.418157 7.396987 7.259352 6.092503 4.865220 47 H 6.812561 7.961440 8.093350 7.110562 5.799018 48 H 7.820031 8.912543 8.891825 7.767230 6.490857 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525009 5.434306 6.219944 7.009743 7.080826 33 H 3.016673 3.475642 3.844181 3.842944 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018009 9.196483 37 H 8.273417 9.077517 10.450570 11.100061 10.459734 38 H 9.979005 10.546920 11.932364 12.768438 12.311773 39 H 8.082418 8.108523 9.392305 10.531095 10.517895 40 H 5.845051 6.076029 7.420163 8.429828 8.270188 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733360 3.969322 4.898437 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207454 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948040 4.905856 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826254 8.696686 8.495364 5.183615 5.218130 37 H 9.080008 8.276611 9.182611 5.566843 6.814243 38 H 10.967345 8.990282 10.795827 6.949296 8.936972 39 H 9.379729 7.272101 9.393678 4.964592 8.061615 40 H 7.076917 6.391950 7.492125 2.708621 5.603835 41 H 3.371056 5.069974 4.050954 3.173845 4.530289 42 H 3.392062 7.770667 4.605271 6.933632 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625830 3.063587 47 H 4.436293 8.521726 6.748877 3.875792 2.519324 48 H 3.083327 7.767553 5.618462 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738257 10.000981 7.256715 5.387820 42 H 11.086178 12.184606 13.839213 11.506478 9.451133 43 H 9.709744 11.110087 13.067572 11.484918 9.192093 44 H 5.972011 7.013466 8.967370 8.253106 6.073594 45 H 4.766365 5.423524 7.242257 6.626375 4.570996 46 H 5.816784 6.864192 8.428458 6.312111 3.970612 47 H 5.434136 7.013632 8.902084 7.516019 5.117375 48 H 6.732834 8.113102 9.909843 8.021468 5.636976 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501830 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396382 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562177 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757573307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213689424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 3502 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000306 -0.000003254 -0.000002079 2 9 -0.000000517 -0.000001510 -0.000000915 3 9 0.000002386 0.000003112 0.000001499 4 8 0.000000699 0.000000894 0.000000434 5 7 -0.000002157 0.000000791 0.000001162 6 7 -0.000002423 0.000001425 0.000001550 7 7 -0.000002973 0.000002395 0.000002299 8 7 0.000000427 -0.000001025 -0.000000830 9 7 -0.000000050 0.000001666 0.000001147 10 6 -0.000002905 0.000002442 0.000002370 11 6 -0.000002497 0.000001230 0.000001353 12 6 -0.000001422 -0.000000214 0.000000167 13 6 0.000000080 -0.000000169 -0.000000078 14 6 0.000000898 -0.000001217 -0.000001130 15 6 0.000002448 -0.000001133 -0.000001405 16 6 0.000000434 -0.000001795 -0.000001189 17 6 -0.000000406 -0.000002901 -0.000001788 18 6 -0.000000075 -0.000001577 -0.000001072 19 6 -0.000000038 0.000001135 0.000000783 20 6 -0.000000098 -0.000000883 -0.000000694 21 6 -0.000000860 -0.000001452 -0.000000622 22 6 -0.000000973 -0.000000711 -0.000000254 23 6 0.000000009 0.000000392 0.000000300 24 6 0.000000747 0.000000949 0.000000432 25 6 0.000000768 0.000000289 -0.000000049 26 6 0.000000660 0.000000327 0.000000063 27 6 0.000001282 0.000001526 0.000000761 28 6 0.000001683 0.000002006 0.000000795 29 6 0.000001304 0.000001222 0.000000531 30 6 0.000000574 0.000000043 -0.000000067 31 6 0.000000342 -0.000000366 -0.000000439 32 1 -0.000003185 0.000003181 0.000002949 33 1 -0.000002332 0.000000912 0.000001204 34 1 0.000000571 0.000000527 0.000000111 35 1 0.000000447 -0.000002041 -0.000001447 36 1 -0.000000874 -0.000003541 -0.000002174 37 1 -0.000001521 -0.000002343 -0.000001165 38 1 -0.000001501 -0.000001146 -0.000000387 39 1 0.000001375 0.000001874 0.000000892 40 1 0.000001370 0.000000658 0.000000117 41 1 0.000001637 0.000002129 0.000001041 42 1 0.000001621 0.000001595 0.000000664 43 1 0.000000306 -0.000000569 -0.000000440 44 1 -0.000001906 -0.000001076 -0.000000142 45 1 -0.000001818 -0.000000730 -0.000000051 46 1 0.000002952 -0.000000335 -0.000000943 47 1 0.000002972 -0.000001907 -0.000002012 48 1 0.000002845 -0.000000824 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000037 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= -3.14D-11 DEPred=-1.11D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.80020313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 -0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 -0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00769 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 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0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.016117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979337 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102094 6 7 0 2.097041 10.862112 5.947819 7 7 0 2.723936 12.460357 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051928 11.675311 5.531691 11 6 0 1.478431 12.094211 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201399 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423679 10.051639 22 6 0 0.858282 5.861456 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360346 8.967736 25 6 0 1.298028 5.921804 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706866 6.015549 33 1 0 0.832317 12.479273 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739352 7.102437 8.975452 37 1 0 -0.985534 6.858379 10.482487 38 1 0 0.698626 5.841813 11.965731 39 1 0 3.168217 4.945574 8.554077 40 1 0 1.458408 5.944580 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527756 10.969057 -0.887541 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646401 47 1 0 -2.267372 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409648 3.872007 5.494764 2.820819 0.000000 6 N 5.900390 5.172102 6.070833 3.049362 1.349025 7 N 7.599722 5.296342 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183443 5.820905 5.936123 3.981185 2.079912 11 C 6.562098 3.992309 5.022229 3.733595 1.345459 12 C 4.052532 3.007926 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805656 5.650534 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523714 4.946849 5.864755 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771550 6.005376 6.943338 22 C 6.076017 9.885461 11.550590 6.884270 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055461 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972924 6.895240 6.558661 4.701455 3.121802 33 H 6.741812 3.376792 4.812246 4.220644 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783314 37 H 4.427794 8.671798 11.301128 6.508286 7.186919 38 H 6.778389 10.746541 12.590845 7.903402 8.684974 39 H 7.116041 9.694847 9.675304 5.733479 7.398490 40 H 4.910520 7.321660 7.927359 3.573643 5.574309 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467058 3.840519 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519788 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213232 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952212 17 C 5.970722 7.986577 2.304866 7.760596 7.291203 18 C 5.179649 7.298707 1.376074 6.856900 6.481159 19 C 8.123492 10.249058 6.472282 1.163106 8.961507 20 C 5.543228 7.773826 2.454793 5.390106 6.759357 21 C 6.428042 8.687606 3.724288 4.831489 7.607555 22 C 7.140847 9.393418 4.867669 3.508739 8.206831 23 C 7.074988 9.270475 5.075589 2.592414 8.036622 24 C 6.278070 8.416201 4.238681 3.510313 7.233312 25 C 5.461814 7.628893 2.857959 4.833288 6.554335 26 C 3.973126 4.237703 4.397291 11.261239 4.555880 27 C 4.306029 4.256418 5.162084 11.415145 4.607965 28 C 5.374675 4.788533 6.517169 12.725478 5.426391 29 C 6.075610 5.274467 7.189313 13.820898 6.123903 30 C 5.844864 5.255017 6.664907 13.702743 6.084065 31 C 4.863504 4.757729 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492918 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833185 8.878419 3.348575 7.721187 8.143071 37 H 6.789356 9.014183 4.065526 5.637403 8.000895 38 H 7.960793 10.200346 5.828472 3.488161 8.998033 39 H 6.553275 8.562945 4.881167 3.491555 7.378191 40 H 5.082688 7.124953 2.510173 5.649857 6.142121 41 H 4.087126 4.311840 4.908374 10.601510 4.392289 42 H 7.014003 5.981912 8.265830 14.819540 6.933742 43 H 6.649473 5.951442 7.426412 14.619589 6.870477 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961511 9.584252 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031912 6.810612 4.159311 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881937 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916970 5.465817 21 C 8.277808 6.320308 6.464059 6.130410 6.765715 22 C 9.145674 7.396436 7.525160 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769336 6.535600 6.570653 6.833228 25 C 7.307358 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684899 5.841261 4.953399 5.698794 37 H 8.520502 6.465013 6.754728 6.299437 7.054214 38 H 9.978337 8.251563 8.485370 8.259167 8.860077 39 H 8.524674 7.238996 6.883357 7.046531 7.167083 40 H 6.771540 5.112197 4.579724 4.582264 4.737716 41 H 3.838564 3.799113 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887067 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975603 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739376 7.894313 6.994675 8.745342 7.059654 33 H 5.679146 7.568714 7.151868 11.172789 7.997381 34 H 2.424749 4.144302 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801681 6.065378 45 H 2.553874 3.867072 3.481356 8.045468 4.411941 46 H 2.756371 4.800560 4.171948 8.521959 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598215 48 H 3.435145 5.727664 5.398547 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783242 11.777612 11.630053 10.452831 9.326676 30 C 10.267815 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815039 8.242706 7.965923 7.218407 6.735234 33 H 9.003841 9.957540 10.011645 9.117087 8.071537 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667138 11.470237 10.367497 43 H 11.001612 12.151910 12.251219 11.212005 9.959651 44 H 7.011068 8.165893 8.486418 7.727023 6.498552 45 H 5.331025 6.429755 6.739303 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092513 4.865231 47 H 6.812549 7.961430 8.093350 7.110572 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219954 7.009751 7.080831 33 H 3.016664 3.475632 3.844173 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450595 11.100087 10.459760 38 H 9.979025 10.546940 11.932384 12.768459 12.311794 39 H 8.082398 8.108501 9.392282 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207451 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826258 8.696697 8.495378 5.183619 5.218129 37 H 9.080035 8.276674 9.182666 5.566867 6.814253 38 H 10.967365 8.990336 10.795869 6.949314 8.936979 39 H 9.379711 7.272032 9.393631 4.964573 8.061609 40 H 7.076894 6.391878 7.492071 2.708589 5.603828 41 H 3.371056 5.069982 4.050944 3.173843 4.530287 42 H 3.392062 7.770677 4.605266 6.933631 6.069756 43 H 2.137511 7.887329 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605177 3.798235 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625830 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001000 7.256692 5.387788 42 H 11.086179 12.184632 13.839234 11.506456 9.451109 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972020 7.013507 8.967400 8.253076 6.073558 45 H 4.766377 5.423571 7.242290 6.626342 4.570953 46 H 5.816781 6.864187 8.428455 6.312125 3.970630 47 H 5.434125 7.013613 8.902069 7.516035 5.117398 48 H 6.732829 8.113100 9.909843 8.021478 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192647 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754808163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210924395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000025 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2771 365. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000172 -0.000003298 -0.000002161 2 9 -0.000000408 -0.000001556 -0.000000900 3 9 0.000002369 0.000003132 0.000001490 4 8 0.000000725 0.000000834 0.000000376 5 7 -0.000002247 0.000000780 0.000000865 6 7 -0.000002296 0.000001478 0.000001725 7 7 -0.000003012 0.000002290 0.000002364 8 7 0.000000496 -0.000001000 -0.000000736 9 7 -0.000000064 0.000001701 0.000001126 10 6 -0.000002836 0.000002487 0.000002242 11 6 -0.000002331 0.000001428 0.000001580 12 6 -0.000001592 -0.000000525 0.000000081 13 6 0.000000238 -0.000000045 -0.000000130 14 6 0.000000803 -0.000001374 -0.000001027 15 6 0.000002532 -0.000001049 -0.000001301 16 6 0.000000242 -0.000001665 -0.000001380 17 6 -0.000000451 -0.000002838 -0.000001841 18 6 -0.000000055 -0.000001687 -0.000000925 19 6 0.000000106 0.000001006 0.000000910 20 6 -0.000000042 -0.000000934 -0.000000542 21 6 -0.000000884 -0.000001364 -0.000000880 22 6 -0.000000923 -0.000000702 -0.000000258 23 6 -0.000000174 0.000000503 0.000000255 24 6 0.000000743 0.000000939 0.000000293 25 6 0.000000649 0.000000275 0.000000046 26 6 0.000000588 0.000000362 0.000000097 27 6 0.000001402 0.000001563 0.000000626 28 6 0.000001670 0.000001939 0.000000981 29 6 0.000001371 0.000001238 0.000000464 30 6 0.000000629 0.000000054 -0.000000180 31 6 0.000000141 -0.000000355 -0.000000190 32 1 -0.000003230 0.000003191 0.000002912 33 1 -0.000002373 0.000000880 0.000001197 34 1 0.000000586 0.000000471 0.000000263 35 1 0.000000401 -0.000002003 -0.000001460 36 1 -0.000000790 -0.000003563 -0.000002175 37 1 -0.000001497 -0.000002295 -0.000001163 38 1 -0.000001472 -0.000001122 -0.000000347 39 1 0.000001381 0.000001818 0.000000910 40 1 0.000001357 0.000000634 0.000000080 41 1 0.000001606 0.000002154 0.000001013 42 1 0.000001602 0.000001603 0.000000670 43 1 0.000000284 -0.000000558 -0.000000457 44 1 -0.000001950 -0.000001006 -0.000000275 45 1 -0.000001827 -0.000000723 0.000000019 46 1 0.000002914 -0.000000343 -0.000000963 47 1 0.000002943 -0.000001935 -0.000002026 48 1 0.000002847 -0.000000820 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001479 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 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= -3.82D-11 DEPred=-1.02D-11 R= 3.76D+00 Trust test= 3.76D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.05184725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.383096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979339 6.700013 2 9 0 -2.025400 10.793229 2.825093 3 9 0 2.451677 9.492866 0.044070 4 8 0 1.048679 8.394973 4.494280 5 7 0 1.086017 11.149279 5.102096 6 7 0 2.097035 10.862112 5.947818 7 7 0 2.723917 12.460372 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275749 11.919161 10 6 0 3.051917 11.675320 5.531694 11 6 0 1.478414 12.094221 4.228387 12 6 0 -0.145752 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295553 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747216 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088961 6.423722 10.051641 22 6 0 0.858303 5.861497 10.892578 23 6 0 2.036639 5.325511 10.352123 24 6 0 2.254642 5.360298 8.967728 25 6 0 1.298007 5.921758 8.135585 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196461 9.331183 2.025188 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018650 11.706877 6.015550 33 1 0 0.832296 12.479285 3.452400 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102446 8.975454 37 1 0 -0.985493 6.858459 10.482490 38 1 0 0.698665 5.841889 11.965736 39 1 0 3.168177 4.945491 8.554066 40 1 0 1.458369 5.944503 7.063045 41 1 0 1.968580 8.716737 2.471415 42 1 0 0.527764 10.969070 -0.887534 43 1 0 -1.546208 11.552199 0.428220 44 1 0 -0.971807 11.058742 4.865904 45 1 0 -0.284884 10.075108 6.172403 46 1 0 -0.491634 6.482792 3.646401 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409636 3.872006 5.494757 2.820821 0.000000 6 N 5.900381 5.172101 6.070819 3.049360 1.349025 7 N 7.599710 5.296340 5.338191 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621066 13.042050 8.930290 10.058120 10 C 7.183434 5.820903 5.936110 3.981188 2.079912 11 C 6.562085 3.992308 5.022230 3.733605 1.345459 12 C 4.052520 3.007925 5.791904 2.422980 1.441442 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864743 18 C 2.542175 6.307125 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151090 7.896967 9.060643 20 C 3.980606 7.581417 9.433486 4.692535 5.971658 21 C 4.701472 8.664028 10.771535 6.005358 6.943303 22 C 6.076017 9.885445 11.550576 6.884255 7.844881 23 C 6.760731 10.151467 11.126323 6.686702 7.898274 24 C 6.290504 9.250268 9.836088 5.538532 7.058405 25 C 4.973170 7.935841 8.919438 4.408861 6.047641 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627371 2.350859 2.644757 3.575616 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634040 32 H 7.972916 6.895238 6.558644 4.701457 3.121802 33 H 6.741797 3.376792 4.812255 4.220656 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783300 37 H 4.427795 8.671767 11.301100 6.508256 7.186858 38 H 6.778391 10.746518 12.590822 7.903380 8.684928 39 H 7.116038 9.694866 9.675331 5.733504 7.398545 40 H 4.910515 7.321682 7.927392 3.573682 5.574374 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116279 2.312026 6.117376 3.363946 2.073312 45 H 3.467045 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136549 47 H 3.519800 4.382468 6.628260 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054774 11.118588 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804889 0.000000 11 C 2.203912 1.321067 5.609531 11.213238 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464170 13 C 3.271241 4.338221 2.938145 9.937354 4.232989 14 C 4.594968 5.837582 2.467947 10.021574 5.686649 15 C 5.701330 6.828678 3.158156 10.330157 6.702249 16 C 4.694709 6.388078 1.303779 8.880656 5.952212 17 C 5.970712 7.986565 2.304866 7.760595 7.291193 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123497 10.249066 6.472281 1.163106 8.961515 20 C 5.543226 7.773826 2.454793 5.390105 6.759357 21 C 6.428005 8.687569 3.724283 4.831489 7.607517 22 C 7.140816 9.393386 4.867666 3.508739 8.206799 23 C 7.074991 9.270481 5.075587 2.592414 8.036628 24 C 6.278109 8.416246 4.238683 3.510313 7.233358 25 C 5.461855 7.628937 2.857962 4.833288 6.554381 26 C 3.973120 4.237704 4.397291 11.261237 4.555877 27 C 4.306019 4.256418 5.162085 11.415143 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426380 29 C 6.075600 5.274462 7.189314 13.820896 6.123892 30 C 5.844857 5.255013 6.664906 13.702741 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492929 1.081520 33 H 3.231397 2.149503 6.096890 12.160645 3.145877 34 H 3.215207 4.952792 1.886205 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833173 8.878404 3.348575 7.721184 8.143058 37 H 6.789291 9.014114 4.065517 5.637405 8.000826 38 H 7.960742 10.200292 5.828467 3.488161 8.997978 39 H 6.553341 8.563020 4.881171 3.491554 7.378269 40 H 5.082765 7.125034 2.510180 5.649858 6.142205 41 H 4.087115 4.311842 4.908376 10.601509 4.392281 42 H 7.013992 5.981905 8.265831 14.819538 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870470 44 H 3.259907 3.972061 4.056101 10.893673 4.124779 45 H 2.518601 4.198820 2.740976 9.136074 3.755719 46 H 5.583563 6.837736 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474204 10.542278 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319501 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255332 8.881937 8.854905 8.891193 9.230866 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277772 6.320279 6.464041 6.130404 6.765718 22 C 9.145645 7.396413 7.525145 7.324774 7.873889 23 C 9.144790 7.595420 7.558362 7.516197 7.905334 24 C 8.271009 6.769357 6.535612 6.570655 6.833218 25 C 7.307396 5.578878 5.286465 5.210648 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844299 4.425989 4.669975 31 C 3.567980 3.092198 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332346 2.655350 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684886 5.841256 4.953400 5.698801 37 H 8.520437 6.464963 6.754697 6.299427 7.054220 38 H 9.978288 8.251527 8.485347 8.259160 8.860081 39 H 8.524737 7.239034 6.883380 7.046536 7.167070 40 H 6.771611 5.112245 4.579756 4.582271 4.737700 41 H 3.838569 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113295 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975612 4.208214 2.769953 2.165637 1.092299 47 H 6.773530 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760206 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430581 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863992 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574168 11.411024 7.713872 32 H 6.739377 7.894304 6.994673 8.745353 7.059655 33 H 5.679145 7.568700 7.151862 11.172794 7.997378 34 H 2.424750 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611380 2.941644 37 H 4.824644 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242680 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546556 9.826080 44 H 3.365425 5.085516 4.956763 9.801682 6.065374 45 H 2.553872 3.867058 3.481349 8.045469 4.411937 46 H 2.756371 4.800564 4.171947 8.521951 5.053756 47 H 2.703928 4.534200 4.422471 9.434044 5.598217 48 H 3.435145 5.727669 5.398547 10.192749 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954983 7.855412 6.654595 27 C 8.633052 9.528046 9.278423 8.067622 6.997959 28 C 10.019373 10.912645 10.638098 9.406816 8.363932 29 C 10.783225 11.777597 11.630051 10.452844 9.326690 30 C 10.267797 11.365237 11.381501 10.296987 9.078124 31 C 8.911551 10.035384 10.113936 9.080416 7.826878 32 H 7.815000 8.242673 7.965931 7.218458 6.735284 33 H 9.003807 9.957511 10.011648 9.117120 8.071571 34 H 5.037902 5.927018 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182373 8.961087 8.579662 7.317759 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367512 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011041 8.165871 8.486417 7.727043 6.498574 45 H 5.330994 6.429731 6.739303 6.040900 4.859006 46 H 6.418156 7.396987 7.259350 6.092499 4.865217 47 H 6.812562 7.961441 8.093349 7.110559 5.799014 48 H 7.820031 8.912542 8.891824 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219941 7.009739 7.080823 33 H 3.016673 3.475643 3.844181 3.842944 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273413 9.077513 10.450566 11.100057 10.459730 38 H 9.979002 10.546917 11.932361 12.768435 12.311770 39 H 8.082421 8.108527 9.392309 10.531099 10.517899 40 H 5.845055 6.076034 7.420168 8.429832 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898437 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686642 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948042 4.905858 0.000000 35 H 2.820244 7.100361 4.729303 3.486572 0.000000 36 H 7.826253 8.696685 8.495361 5.183615 5.218130 37 H 9.080004 8.276603 9.182604 5.566840 6.814242 38 H 10.967342 8.990278 10.795822 6.949294 8.936972 39 H 9.379732 7.272119 9.393689 4.964595 8.061615 40 H 7.076921 6.391966 7.492135 2.708627 5.603835 41 H 3.371056 5.069972 4.050955 3.173845 4.530289 42 H 3.392062 7.770663 4.605270 6.933632 6.069756 43 H 2.137511 7.887321 3.957580 6.553601 4.570694 44 H 2.790850 5.162018 2.696428 3.638415 2.573027 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143969 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767552 5.618463 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305985 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738253 10.000978 7.256720 5.387825 42 H 11.086178 12.184602 13.839210 11.506481 9.451137 43 H 9.709743 11.110083 13.067570 11.484921 9.192097 44 H 5.972008 7.013458 8.967366 8.253112 6.073600 45 H 4.766362 5.423517 7.242253 6.626381 4.571004 46 H 5.816785 6.864192 8.428458 6.312106 3.970607 47 H 5.434138 7.013635 8.902085 7.516014 5.117369 48 H 6.732836 8.113102 9.909843 8.021465 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524735 6.459291 6.096533 4.759945 4.396382 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757418936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213535014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000027 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000359 -0.000003241 -0.000002075 2 9 -0.000000513 -0.000001511 -0.000000914 3 9 0.000002398 0.000003107 0.000001491 4 8 0.000000686 0.000000894 0.000000453 5 7 -0.000002085 0.000000775 0.000001217 6 7 -0.000002486 0.000001466 0.000001476 7 7 -0.000002918 0.000002456 0.000002269 8 7 0.000000392 -0.000001014 -0.000000831 9 7 -0.000000058 0.000001670 0.000001141 10 6 -0.000002920 0.000002369 0.000002435 11 6 -0.000002605 0.000001163 0.000001356 12 6 -0.000001387 -0.000000172 0.000000175 13 6 0.000000077 -0.000000155 -0.000000086 14 6 0.000000898 -0.000001207 -0.000001147 15 6 0.000002450 -0.000001138 -0.000001410 16 6 0.000000518 -0.000001840 -0.000001120 17 6 -0.000000417 -0.000002904 -0.000001771 18 6 -0.000000041 -0.000001552 -0.000001190 19 6 -0.000000144 0.000001199 0.000000690 20 6 -0.000000087 -0.000000890 -0.000000684 21 6 -0.000000840 -0.000001470 -0.000000596 22 6 -0.000000885 -0.000000756 -0.000000276 23 6 0.000000025 0.000000384 0.000000306 24 6 0.000000742 0.000000944 0.000000536 25 6 0.000000792 0.000000280 -0.000000044 26 6 0.000000641 0.000000333 0.000000057 27 6 0.000001256 0.000001526 0.000000789 28 6 0.000001690 0.000002007 0.000000783 29 6 0.000001283 0.000001231 0.000000534 30 6 0.000000566 0.000000038 -0.000000045 31 6 0.000000382 -0.000000385 -0.000000454 32 1 -0.000003162 0.000003188 0.000002954 33 1 -0.000002332 0.000000924 0.000001190 34 1 0.000000575 0.000000530 0.000000097 35 1 0.000000446 -0.000002044 -0.000001447 36 1 -0.000000890 -0.000003541 -0.000002159 37 1 -0.000001533 -0.000002344 -0.000001162 38 1 -0.000001504 -0.000001149 -0.000000408 39 1 0.000001357 0.000001888 0.000000898 40 1 0.000001370 0.000000662 0.000000127 41 1 0.000001639 0.000002128 0.000001040 42 1 0.000001623 0.000001595 0.000000659 43 1 0.000000311 -0.000000570 -0.000000441 44 1 -0.000001900 -0.000001085 -0.000000133 45 1 -0.000001813 -0.000000723 -0.000000079 46 1 0.000002946 -0.000000331 -0.000000943 47 1 0.000002970 -0.000001909 -0.000002012 48 1 0.000002844 -0.000000826 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000047 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 4.55D-13 DEPred=-1.38D-11 R=-3.29D-02 Trust test=-3.29D-02 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.34040024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000027 0.000004 NO Predicted change in Energy=-1.565689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097041 10.862112 5.947820 7 7 0 2.723937 12.460356 4.473064 8 7 0 -0.528070 7.361688 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051929 11.675310 5.531692 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317744 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295547 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423676 10.051639 22 6 0 0.858280 5.861453 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254666 5.360349 8.967736 25 6 0 1.298029 5.921806 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018661 11.706865 6.015550 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120632 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985537 6.858374 10.482487 38 1 0 0.698624 5.841808 11.965730 39 1 0 3.168219 4.945579 8.554078 40 1 0 1.458410 5.944585 7.063056 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971799 11.058751 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491642 6.482800 3.646400 47 1 0 -2.267372 6.486087 3.597064 48 1 0 -1.343694 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900389 5.172103 6.070835 3.049362 1.349025 7 N 7.599722 5.296342 5.338196 4.397074 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930293 10.058117 10 C 7.183443 5.820906 5.936125 3.981185 2.079912 11 C 6.562098 3.992309 5.022229 3.733594 1.345459 12 C 4.052532 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033853 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005377 6.943339 22 C 6.076017 9.885462 11.550591 6.884271 7.844912 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836072 5.538519 7.058372 25 C 4.973173 7.935830 8.919421 4.408844 6.047604 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972924 6.895240 6.558663 4.701455 3.121802 33 H 6.741812 3.376792 4.812245 4.220642 2.134195 34 H 4.089755 4.771523 5.745772 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783314 37 H 4.427793 8.671800 11.301129 6.508287 7.186923 38 H 6.778389 10.746542 12.590847 7.903404 8.684977 39 H 7.116041 9.694846 9.675302 5.733478 7.398487 40 H 4.910521 7.321658 7.927357 3.573641 5.574305 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467058 3.840519 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540782 2.597672 5.136546 47 H 3.519788 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479584 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970721 7.986577 2.304866 7.760597 7.291202 18 C 5.179649 7.298707 1.376074 6.856901 6.481159 19 C 8.123492 10.249057 6.472283 1.163106 8.961506 20 C 5.543228 7.773826 2.454793 5.390106 6.759356 21 C 6.428044 8.687608 3.724288 4.831489 7.607557 22 C 7.140849 9.393419 4.867670 3.508739 8.206832 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278068 8.416198 4.238681 3.510314 7.233309 25 C 5.461811 7.628889 2.857959 4.833288 6.554332 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374676 4.788533 6.517169 12.725479 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833184 8.878419 3.348575 7.721188 8.143070 37 H 6.789359 9.014187 4.065526 5.637403 8.000898 38 H 7.960795 10.200349 5.828472 3.488161 8.998035 39 H 6.553271 8.562940 4.881167 3.491555 7.378186 40 H 5.082683 7.124948 2.510173 5.649857 6.142116 41 H 4.087128 4.311840 4.908374 10.601511 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259905 3.972064 4.056102 10.893672 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837726 2.961511 9.584253 6.563032 47 H 6.612393 7.834055 3.474203 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274609 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157776 4.731238 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916970 5.465817 21 C 8.277810 6.320310 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905339 24 C 8.270970 6.769335 6.535600 6.570653 6.833228 25 C 7.307355 5.578853 5.286450 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077266 5.684899 5.841261 4.953399 5.698794 37 H 8.520505 6.465016 6.754730 6.299438 7.054214 38 H 9.978340 8.251565 8.485371 8.259167 8.860077 39 H 8.524670 7.238994 6.883356 7.046531 7.167084 40 H 6.771535 5.112194 4.579723 4.582264 4.737717 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216866 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894312 6.994674 8.745341 7.059653 33 H 5.679146 7.568715 7.151868 11.172789 7.997381 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824651 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867072 3.481356 8.045469 4.411941 46 H 2.756372 4.800560 4.171948 8.521959 5.053759 47 H 2.703925 4.534189 4.422466 9.434046 5.598214 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003471 8.954986 7.855400 6.654580 27 C 8.633069 9.528062 9.278425 8.067608 6.997942 28 C 10.019390 10.912661 10.638100 9.406802 8.363916 29 C 10.783243 11.777613 11.630054 10.452831 9.326675 30 C 10.267816 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815040 8.242707 7.965922 7.218404 6.735230 33 H 9.003843 9.957541 10.011645 9.117085 8.071534 34 H 5.037919 5.927033 5.773605 4.665941 3.477661 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182389 8.961103 8.579663 7.317744 6.351705 42 H 11.861978 12.843987 12.667138 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011070 8.165894 8.486418 7.727022 6.498551 45 H 5.331027 6.429757 6.739304 6.040876 4.858978 46 H 6.418155 7.396987 7.259357 6.092513 4.865231 47 H 6.812548 7.961430 8.093350 7.110572 5.799029 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475631 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077543 10.450597 11.100089 10.459762 38 H 9.979026 10.546941 11.932386 12.768461 12.311795 39 H 8.082397 8.108499 9.392281 10.531073 10.517875 40 H 5.845023 6.075999 7.420134 8.429801 8.270164 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696696 8.495378 5.183619 5.218129 37 H 9.080037 8.276677 9.182669 5.566868 6.814254 38 H 10.967367 8.990338 10.795872 6.949315 8.936979 39 H 9.379709 7.272027 9.393627 4.964572 8.061608 40 H 7.076893 6.391872 7.492067 2.708586 5.603827 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325207 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755954 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738282 10.001002 7.256690 5.387786 42 H 11.086179 12.184633 13.839236 11.506455 9.451107 43 H 9.709747 11.110116 13.067595 11.484898 9.192071 44 H 5.972020 7.013510 8.967402 8.253074 6.073555 45 H 4.766377 5.423575 7.242292 6.626340 4.570950 46 H 5.816781 6.864187 8.428455 6.312125 3.970631 47 H 5.434125 7.013611 8.902067 7.516036 5.117399 48 H 6.732829 8.113100 9.909843 8.021478 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759945 4.396381 47 H 4.917932 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754717973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210834209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000029 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000197 -0.000003290 -0.000002188 2 9 -0.000000380 -0.000001562 -0.000000916 3 9 0.000002382 0.000003129 0.000001475 4 8 0.000000704 0.000000833 0.000000365 5 7 -0.000002135 0.000000777 0.000000891 6 7 -0.000002364 0.000001524 0.000001626 7 7 -0.000002947 0.000002374 0.000002284 8 7 0.000000414 -0.000000986 -0.000000689 9 7 -0.000000050 0.000001695 0.000001139 10 6 -0.000002864 0.000002394 0.000002350 11 6 -0.000002448 0.000001355 0.000001642 12 6 -0.000001591 -0.000000526 0.000000085 13 6 0.000000272 -0.000000002 -0.000000146 14 6 0.000000776 -0.000001401 -0.000001019 15 6 0.000002551 -0.000001036 -0.000001288 16 6 0.000000327 -0.000001679 -0.000001361 17 6 -0.000000445 -0.000002847 -0.000001813 18 6 -0.000000005 -0.000001670 -0.000001024 19 6 0.000000001 0.000001063 0.000000816 20 6 -0.000000049 -0.000000942 -0.000000529 21 6 -0.000000871 -0.000001368 -0.000000854 22 6 -0.000000831 -0.000000749 -0.000000285 23 6 -0.000000158 0.000000494 0.000000291 24 6 0.000000731 0.000000942 0.000000362 25 6 0.000000680 0.000000250 0.000000057 26 6 0.000000579 0.000000369 0.000000100 27 6 0.000001398 0.000001565 0.000000633 28 6 0.000001668 0.000001923 0.000001014 29 6 0.000001366 0.000001252 0.000000443 30 6 0.000000622 0.000000055 -0.000000173 31 6 0.000000128 -0.000000362 -0.000000152 32 1 -0.000003210 0.000003210 0.000002901 33 1 -0.000002357 0.000000882 0.000001190 34 1 0.000000587 0.000000467 0.000000275 35 1 0.000000395 -0.000002001 -0.000001462 36 1 -0.000000791 -0.000003574 -0.000002161 37 1 -0.000001517 -0.000002294 -0.000001166 38 1 -0.000001488 -0.000001126 -0.000000371 39 1 0.000001364 0.000001839 0.000000909 40 1 0.000001353 0.000000651 0.000000076 41 1 0.000001603 0.000002158 0.000001005 42 1 0.000001602 0.000001602 0.000000666 43 1 0.000000285 -0.000000557 -0.000000462 44 1 -0.000001945 -0.000001012 -0.000000285 45 1 -0.000001832 -0.000000716 0.000000013 46 1 0.000002903 -0.000000340 -0.000000967 47 1 0.000002937 -0.000001941 -0.000002029 48 1 0.000002846 -0.000000822 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000036 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.27D-12 DEPred=-1.57D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.27077290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.515709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979338 6.700013 2 9 0 -2.025399 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149278 5.102096 6 7 0 2.097037 10.862111 5.947820 7 7 0 2.723925 12.460367 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815124 4.275753 11.919162 10 6 0 3.051921 11.675316 5.531694 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295550 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747219 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423708 10.051640 22 6 0 0.858296 5.861484 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254650 5.360315 8.967731 25 6 0 1.298014 5.921774 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380229 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851019 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018654 11.706872 6.015551 33 1 0 0.832304 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102442 8.975453 37 1 0 -0.985507 6.858433 10.482489 38 1 0 0.698652 5.841864 11.965734 39 1 0 3.168191 4.945519 8.554070 40 1 0 1.458383 5.944529 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969066 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491637 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597057 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338194 4.397080 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042052 8.930291 10.058119 10 C 7.183437 5.820904 5.936117 3.981187 2.079912 11 C 6.562090 3.992309 5.022231 3.733601 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060641 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664033 10.771540 6.005364 6.943314 22 C 6.076017 9.885450 11.550581 6.884260 7.844890 23 C 6.760732 10.151467 11.126324 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058394 25 C 4.973171 7.935837 8.919433 4.408856 6.047629 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972919 6.895239 6.558653 4.701456 3.121802 33 H 6.741803 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008387 6.783305 37 H 4.427794 8.671777 11.301109 6.508266 7.186877 38 H 6.778390 10.746525 12.590830 7.903387 8.684943 39 H 7.116039 9.694859 9.675323 5.733496 7.398526 40 H 4.910517 7.321674 7.927382 3.573669 5.574352 41 H 6.562863 4.515395 2.593793 2.245380 3.690078 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117378 3.363946 2.073313 45 H 3.467050 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054771 11.118583 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158157 10.330159 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123494 10.249062 6.472282 1.163106 8.961510 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428016 8.687580 3.724285 4.831489 7.607528 22 C 7.140825 9.393395 4.867667 3.508739 8.206808 23 C 7.074989 9.270477 5.075588 2.592414 8.036624 24 C 6.278095 8.416229 4.238682 3.510313 7.233341 25 C 5.461840 7.628921 2.857961 4.833288 6.554364 26 C 3.973123 4.237704 4.397291 11.261237 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374668 4.788532 6.517170 12.725478 5.426385 29 C 6.075604 5.274465 7.189313 13.820897 6.123898 30 C 5.844860 5.255016 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305852 9.492923 1.081520 33 H 3.231397 2.149503 6.096889 12.160642 3.145877 34 H 3.215206 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833177 8.878409 3.348575 7.721185 8.143061 37 H 6.789311 9.014136 4.065520 5.637404 8.000847 38 H 7.960758 10.200309 5.828468 3.488161 8.997994 39 H 6.553318 8.562994 4.881170 3.491554 7.378241 40 H 5.082738 7.125006 2.510178 5.649857 6.142176 41 H 4.087121 4.311842 4.908375 10.601510 4.392285 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619587 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136073 3.755718 46 H 5.583563 6.837733 2.961508 9.584248 6.563034 47 H 6.612393 7.834058 3.474204 10.542280 7.678919 48 H 6.031909 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881937 8.854906 8.891194 9.230868 20 C 7.302618 5.296235 5.227620 4.916969 5.465817 21 C 8.277783 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396420 7.525150 7.324776 7.873889 23 C 9.144788 7.595420 7.558363 7.516197 7.905336 24 C 8.270996 6.769350 6.535608 6.570654 6.833222 25 C 7.307382 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818227 34 H 4.332343 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684891 5.841258 4.953399 5.698798 37 H 8.520458 6.464979 6.754707 6.299430 7.054218 38 H 9.978304 8.251538 8.485355 8.259162 8.860080 39 H 8.524715 7.239021 6.883373 7.046534 7.167075 40 H 6.771586 5.112229 4.579746 4.582269 4.737706 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975609 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863992 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713873 32 H 6.739376 7.894306 6.994673 8.745347 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997378 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085521 4.956765 9.801682 6.065375 45 H 2.553872 3.867063 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171948 8.521954 5.053757 47 H 2.703927 4.534196 4.422470 9.434045 5.598217 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912651 10.638099 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815012 8.242682 7.965927 7.218439 6.735265 33 H 9.003818 9.957520 10.011646 9.117108 8.071559 34 H 5.037907 5.927022 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861965 12.843976 12.667137 11.470246 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959659 44 H 7.011050 8.165878 8.486418 7.727036 6.498567 45 H 5.331004 6.429739 6.739303 6.040892 4.858997 46 H 6.418156 7.396987 7.259353 6.092504 4.865222 47 H 6.812558 7.961438 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434309 6.219948 7.009745 7.080827 33 H 3.016670 3.475639 3.844179 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100073 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273422 9.077522 10.450576 11.100067 10.459739 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082414 8.108519 9.392300 10.531091 10.517892 40 H 5.845045 6.076023 7.420157 8.429822 8.270184 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080014 8.276625 9.182624 5.566849 6.814245 38 H 10.967349 8.990295 10.795837 6.949301 8.936974 39 H 9.379725 7.272088 9.393669 4.964588 8.061613 40 H 7.076912 6.391935 7.492113 2.708614 5.603833 41 H 3.371056 5.069977 4.050951 3.173845 4.530288 42 H 3.392062 7.770670 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638414 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184611 13.839218 11.506473 9.451128 43 H 9.709744 11.110093 13.067577 11.484914 9.192089 44 H 5.972012 7.013475 8.967377 8.253100 6.073586 45 H 4.766367 5.423535 7.242265 6.626368 4.570987 46 H 5.816784 6.864191 8.428457 6.312113 3.970615 47 H 5.434134 7.013628 8.902080 7.516022 5.117380 48 H 6.732833 8.113101 9.909843 8.021470 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162561 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756689705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212805846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000020 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3118 1494. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000286 -0.000003274 -0.000002064 2 9 -0.000000527 -0.000001508 -0.000000907 3 9 0.000002379 0.000003117 0.000001498 4 8 0.000000685 0.000000882 0.000000415 5 7 -0.000002171 0.000000725 0.000001162 6 7 -0.000002415 0.000001444 0.000001536 7 7 -0.000002927 0.000002368 0.000002354 8 7 0.000000456 -0.000001017 -0.000000871 9 7 -0.000000082 0.000001690 0.000001118 10 6 -0.000002906 0.000002468 0.000002333 11 6 -0.000002481 0.000001267 0.000001391 12 6 -0.000001439 -0.000000262 0.000000173 13 6 0.000000134 -0.000000146 -0.000000076 14 6 0.000000880 -0.000001254 -0.000001121 15 6 0.000002468 -0.000001107 -0.000001379 16 6 0.000000450 -0.000001784 -0.000001187 17 6 -0.000000520 -0.000002876 -0.000001771 18 6 -0.000000079 -0.000001557 -0.000001130 19 6 -0.000000099 0.000001165 0.000000726 20 6 -0.000000066 -0.000000912 -0.000000614 21 6 -0.000000877 -0.000001441 -0.000000614 22 6 -0.000000866 -0.000000765 -0.000000293 23 6 0.000000015 0.000000389 0.000000329 24 6 0.000000756 0.000000939 0.000000531 25 6 0.000000793 0.000000271 -0.000000066 26 6 0.000000626 0.000000346 0.000000085 27 6 0.000001298 0.000001533 0.000000740 28 6 0.000001687 0.000002000 0.000000806 29 6 0.000001290 0.000001232 0.000000538 30 6 0.000000597 0.000000035 -0.000000084 31 6 0.000000363 -0.000000372 -0.000000438 32 1 -0.000003202 0.000003182 0.000002938 33 1 -0.000002365 0.000000915 0.000001167 34 1 0.000000568 0.000000531 0.000000131 35 1 0.000000436 -0.000002038 -0.000001447 36 1 -0.000000855 -0.000003548 -0.000002172 37 1 -0.000001520 -0.000002332 -0.000001171 38 1 -0.000001503 -0.000001139 -0.000000393 39 1 0.000001361 0.000001874 0.000000891 40 1 0.000001361 0.000000660 0.000000102 41 1 0.000001638 0.000002128 0.000001042 42 1 0.000001618 0.000001594 0.000000668 43 1 0.000000307 -0.000000570 -0.000000442 44 1 -0.000001911 -0.000001059 -0.000000169 45 1 -0.000001819 -0.000000716 -0.000000046 46 1 0.000002941 -0.000000335 -0.000000947 47 1 0.000002963 -0.000001916 -0.000002016 48 1 0.000002845 -0.000000826 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.50D-11 DEPred=-7.52D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.80341007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.936301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979337 6.700014 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815126 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531692 11 6 0 1.478431 12.094210 4.228378 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372944 7.095181 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201399 7.295547 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858282 5.861457 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360346 8.967736 25 6 0 1.298027 5.921803 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706865 6.015551 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102437 8.975452 37 1 0 -0.985534 6.858380 10.482487 38 1 0 0.698627 5.841814 11.965731 39 1 0 3.168216 4.945573 8.554077 40 1 0 1.458407 5.944579 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546209 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491642 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597063 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900389 5.172103 6.070834 3.049362 1.349025 7 N 7.599721 5.296342 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183442 5.820906 5.936124 3.981185 2.079912 11 C 6.562098 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422980 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243906 17 C 1.715453 6.296614 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538520 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972923 6.895240 6.558662 4.701455 3.121802 33 H 6.741812 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208235 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301127 6.508285 7.186918 38 H 6.778389 10.746541 12.590845 7.903402 8.684973 39 H 7.116041 9.694847 9.675304 5.733479 7.398490 40 H 4.910520 7.321660 7.927360 3.573644 5.574309 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467058 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540783 2.597672 5.136546 47 H 3.519788 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330163 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759356 21 C 6.428040 8.687605 3.724288 4.831489 7.607553 22 C 7.140845 9.393416 4.867669 3.508739 8.206829 23 C 7.074987 9.270474 5.075589 2.592414 8.036621 24 C 6.278070 8.416201 4.238681 3.510313 7.233312 25 C 5.461814 7.628892 2.857959 4.833288 6.554335 26 C 3.973126 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415144 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833184 8.878418 3.348575 7.721188 8.143069 37 H 6.789354 9.014181 4.065525 5.637403 8.000892 38 H 7.960790 10.200344 5.828472 3.488161 8.998030 39 H 6.553275 8.562944 4.881167 3.491555 7.378191 40 H 5.082689 7.124953 2.510173 5.649857 6.142121 41 H 4.087127 4.311840 4.908374 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819539 6.933743 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961511 9.584252 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157776 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228260 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916970 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270972 6.769336 6.535600 6.570653 6.833228 25 C 7.307358 5.578854 5.286451 5.210645 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684899 5.841261 4.953399 5.698794 37 H 8.520500 6.465012 6.754727 6.299437 7.054215 38 H 9.978336 8.251562 8.485369 8.259167 8.860077 39 H 8.524674 7.238996 6.883358 7.046531 7.167083 40 H 6.771540 5.112198 4.579725 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520710 10.430582 7.315170 28 C 6.130310 8.517753 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745340 7.059652 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756371 4.800560 4.171948 8.521959 5.053759 47 H 2.703926 4.534189 4.422466 9.434046 5.598215 48 H 3.435145 5.727664 5.398547 10.192755 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954986 7.855400 6.654581 27 C 8.633068 9.528060 9.278425 8.067609 6.997943 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777612 11.630053 10.452831 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815037 8.242704 7.965922 7.218406 6.735233 33 H 9.003840 9.957539 10.011645 9.117086 8.071536 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289154 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961101 8.579663 7.317744 6.351706 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251218 11.212005 9.959652 44 H 7.011068 8.165892 8.486418 7.727023 6.498552 45 H 5.331024 6.429755 6.739303 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219956 7.009753 7.080832 33 H 3.016664 3.475632 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450595 11.100086 10.459760 38 H 9.979024 10.546939 11.932384 12.768458 12.311793 39 H 8.082398 8.108501 9.392283 10.531074 10.517876 40 H 5.845025 6.076001 7.420136 8.429803 8.270166 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696695 8.495378 5.183618 5.218129 37 H 9.080034 8.276671 9.182664 5.566866 6.814253 38 H 10.967365 8.990333 10.795868 6.949314 8.936979 39 H 9.379711 7.272032 9.393631 4.964574 8.061609 40 H 7.076895 6.391878 7.492071 2.708589 5.603828 41 H 3.371056 5.069982 4.050943 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143957 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256692 5.387789 42 H 11.086179 12.184631 13.839234 11.506456 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192072 44 H 5.972020 7.013506 8.967399 8.253077 6.073559 45 H 4.766376 5.423570 7.242289 6.626343 4.570954 46 H 5.816781 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013613 8.902069 7.516035 5.117397 48 H 6.732829 8.113100 9.909843 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754989373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211105598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000018 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3592 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 605. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000203 -0.000003291 -0.000002163 2 9 -0.000000416 -0.000001553 -0.000000900 3 9 0.000002380 0.000003128 0.000001483 4 8 0.000000700 0.000000834 0.000000385 5 7 -0.000002147 0.000000754 0.000000941 6 7 -0.000002377 0.000001508 0.000001631 7 7 -0.000002957 0.000002351 0.000002333 8 7 0.000000452 -0.000000984 -0.000000746 9 7 -0.000000021 0.000001673 0.000001166 10 6 -0.000002853 0.000002429 0.000002305 11 6 -0.000002449 0.000001367 0.000001576 12 6 -0.000001559 -0.000000462 0.000000101 13 6 0.000000234 -0.000000056 -0.000000136 14 6 0.000000806 -0.000001361 -0.000001042 15 6 0.000002527 -0.000001052 -0.000001307 16 6 0.000000317 -0.000001699 -0.000001328 17 6 -0.000000471 -0.000002836 -0.000001822 18 6 -0.000000036 -0.000001665 -0.000001016 19 6 -0.000000191 0.000001187 0.000000648 20 6 -0.000000042 -0.000000936 -0.000000548 21 6 -0.000000870 -0.000001385 -0.000000770 22 6 -0.000000741 -0.000000792 -0.000000323 23 6 -0.000000060 0.000000435 0.000000349 24 6 0.000000723 0.000000931 0.000000511 25 6 0.000000736 0.000000238 0.000000026 26 6 0.000000578 0.000000368 0.000000094 27 6 0.000001378 0.000001561 0.000000654 28 6 0.000001677 0.000001939 0.000000971 29 6 0.000001356 0.000001247 0.000000464 30 6 0.000000614 0.000000053 -0.000000155 31 6 0.000000188 -0.000000375 -0.000000214 32 1 -0.000003209 0.000003198 0.000002916 33 1 -0.000002362 0.000000886 0.000001191 34 1 0.000000593 0.000000477 0.000000245 35 1 0.000000405 -0.000002007 -0.000001460 36 1 -0.000000800 -0.000003567 -0.000002159 37 1 -0.000001519 -0.000002288 -0.000001171 38 1 -0.000001497 -0.000001109 -0.000000395 39 1 0.000001335 0.000001846 0.000000895 40 1 0.000001344 0.000000643 0.000000077 41 1 0.000001608 0.000002153 0.000001012 42 1 0.000001606 0.000001602 0.000000664 43 1 0.000000286 -0.000000559 -0.000000458 44 1 -0.000001943 -0.000001020 -0.000000265 45 1 -0.000001830 -0.000000714 -0.000000002 46 1 0.000002913 -0.000000340 -0.000000962 47 1 0.000002946 -0.000001934 -0.000002027 48 1 0.000002846 -0.000000822 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001479 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 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= -7.73D-12 DEPred=-5.94D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.73776407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-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 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 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0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.862423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025400 10.793231 2.825093 3 9 0 2.451675 9.492863 0.044068 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086018 11.149278 5.102097 6 7 0 2.097035 10.862111 5.947820 7 7 0 2.723921 12.460369 4.473074 8 7 0 -0.528070 7.361681 6.474253 9 7 0 3.815124 4.275752 11.919161 10 6 0 3.051918 11.675317 5.531696 11 6 0 1.478418 12.094219 4.228386 12 6 0 -0.145751 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372937 7.095174 3.442897 16 6 0 -1.517967 7.870657 5.795367 17 6 0 -2.201395 7.295552 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423716 10.051641 22 6 0 0.858301 5.861492 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254646 5.360305 8.967729 25 6 0 1.298010 5.921765 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331182 2.025188 28 6 0 1.340238 9.811712 0.731408 29 6 0 0.380231 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851019 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706874 6.015552 33 1 0 0.832301 12.479282 3.452398 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120625 36 1 0 -2.739347 7.102444 8.975454 37 1 0 -0.985499 6.858449 10.482490 38 1 0 0.698661 5.841879 11.965735 39 1 0 3.168183 4.945502 8.554068 40 1 0 1.458375 5.944514 7.063046 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527763 10.969068 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971806 11.058743 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491635 6.482793 3.646401 47 1 0 -2.267364 6.486079 3.597056 48 1 0 -1.343682 7.408173 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494759 2.820820 0.000000 6 N 5.900381 5.172101 6.070823 3.049360 1.349025 7 N 7.599712 5.296342 5.338192 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042050 8.930290 10.058118 10 C 7.183434 5.820905 5.936114 3.981187 2.079912 11 C 6.562087 3.992310 5.022230 3.733602 1.345459 12 C 4.052522 3.007925 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760775 4.033850 5.280169 19 C 8.185550 11.506147 12.151090 7.896966 9.060641 20 C 3.980606 7.581418 9.433486 4.692535 5.971658 21 C 4.701472 8.664031 10.771537 6.005360 6.943306 22 C 6.076017 9.885447 11.550577 6.884256 7.844884 23 C 6.760731 10.151467 11.126322 6.686702 7.898272 24 C 6.290504 9.250267 9.836085 5.538531 7.058400 25 C 4.973170 7.935840 8.919436 4.408859 6.047635 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972916 6.895239 6.558649 4.701456 3.121802 33 H 6.741800 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783301 37 H 4.427795 8.671771 11.301103 6.508260 7.186865 38 H 6.778391 10.746521 12.590825 7.903382 8.684933 39 H 7.116038 9.694863 9.675328 5.733501 7.398537 40 H 4.910516 7.321679 7.927387 3.573677 5.574365 41 H 6.562864 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840517 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540794 2.597672 5.136548 47 H 3.519799 4.382469 6.628258 3.930017 5.937655 48 H 4.645538 3.479585 4.927684 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118583 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609530 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271241 4.338221 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970712 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298702 1.376074 6.856899 6.481155 19 C 8.123494 10.249062 6.472281 1.163106 8.961510 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428008 8.687572 3.724284 4.831489 7.607520 22 C 7.140818 9.393388 4.867666 3.508739 8.206800 23 C 7.074988 9.270477 5.075587 2.592414 8.036624 24 C 6.278102 8.416237 4.238682 3.510313 7.233349 25 C 5.461848 7.628929 2.857962 4.833287 6.554373 26 C 3.973122 4.237705 4.397290 11.261236 4.555878 27 C 4.306022 4.256418 5.162085 11.415142 4.607960 28 C 5.374666 4.788531 6.517170 12.725476 5.426383 29 C 6.075602 5.274465 7.189313 13.820895 6.123896 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488343 5.351300 32 H 2.100195 2.150191 6.305853 9.492923 1.081520 33 H 3.231397 2.149503 6.096889 12.160642 3.145877 34 H 3.215206 4.952790 1.886204 8.089020 4.320769 35 H 5.083466 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878405 3.348575 7.721184 8.143058 37 H 6.789297 9.014121 4.065519 5.637404 8.000832 38 H 7.960746 10.200297 5.828467 3.488161 8.997982 39 H 6.553331 8.563008 4.881171 3.491554 7.378256 40 H 5.082753 7.125021 2.510179 5.649857 6.142192 41 H 4.087118 4.311841 4.908375 10.601508 4.392283 42 H 7.013996 5.981908 8.265831 14.819537 6.933734 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518601 4.198820 2.740975 9.136074 3.755718 46 H 5.583563 6.837734 2.961507 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542279 7.678919 48 H 6.031908 6.810615 4.159308 11.274602 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157765 4.731228 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255330 8.881937 8.854905 8.891193 9.230867 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277776 6.320283 6.464043 6.130405 6.765717 22 C 9.145647 7.396416 7.525147 7.324775 7.873889 23 C 9.144788 7.595420 7.558362 7.516197 7.905335 24 C 8.271003 6.769355 6.535611 6.570655 6.833220 25 C 7.307389 5.578875 5.286463 5.210647 5.525592 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557046 2.528891 3.632023 3.689367 28 C 4.178252 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135895 5.141436 30 C 4.216908 4.365985 3.844299 4.425988 4.669974 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060530 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520445 6.464970 6.754701 6.299428 7.054219 38 H 9.978293 8.251531 8.485350 8.259161 8.860081 39 H 8.524727 7.239029 6.883377 7.046535 7.167072 40 H 6.771600 5.112239 4.579752 4.582270 4.737702 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113293 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500881 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708565 27 C 4.869856 7.216865 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819066 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739375 7.894303 6.994671 8.745347 7.059652 33 H 5.679145 7.568702 7.151862 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611380 2.941644 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867060 3.481350 8.045469 4.411937 46 H 2.756371 4.800563 4.171947 8.521952 5.053756 47 H 2.703928 4.534198 4.422471 9.434044 5.598217 48 H 3.435145 5.727668 5.398547 10.192750 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003456 8.954984 7.855411 6.654593 27 C 8.633054 9.528048 9.278423 8.067620 6.997956 28 C 10.019375 10.912647 10.638098 9.406814 8.363930 29 C 10.783227 11.777598 11.630051 10.452842 9.326688 30 C 10.267800 11.365239 11.381501 10.296986 9.078123 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815002 8.242674 7.965927 7.218448 6.735274 33 H 9.003811 9.957514 10.011646 9.117114 8.071565 34 H 5.037904 5.927019 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939962 4.261267 5.278518 5.289146 4.289479 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182374 8.961089 8.579662 7.317757 6.351721 42 H 11.861962 12.843973 12.667136 11.470248 10.367510 43 H 11.001597 12.151897 12.251216 11.212015 9.959662 44 H 7.011045 8.165874 8.486418 7.727041 6.498571 45 H 5.330998 6.429735 6.739303 6.040897 4.859003 46 H 6.418156 7.396987 7.259351 6.092501 4.865219 47 H 6.812561 7.961440 8.093349 7.110561 5.799017 48 H 7.820031 8.912543 8.891824 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434306 6.219945 7.009743 7.080826 33 H 3.016672 3.475641 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273417 9.077517 10.450570 11.100061 10.459734 38 H 9.979005 10.546920 11.932364 12.768438 12.311773 39 H 8.082418 8.108523 9.392305 10.531095 10.517896 40 H 5.845051 6.076029 7.420163 8.429828 8.270189 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789014 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207453 3.968775 4.287160 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948040 4.905856 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826254 8.696685 8.495363 5.183615 5.218130 37 H 9.080008 8.276610 9.182612 5.566843 6.814243 38 H 10.967345 8.990282 10.795827 6.949296 8.936973 39 H 9.379729 7.272104 9.393680 4.964592 8.061614 40 H 7.076917 6.391952 7.492125 2.708622 5.603835 41 H 3.371056 5.069974 4.050953 3.173845 4.530289 42 H 3.392062 7.770668 4.605270 6.933632 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738257 10.000981 7.256716 5.387820 42 H 11.086178 12.184606 13.839213 11.506478 9.451133 43 H 9.709743 11.110087 13.067573 11.484918 9.192093 44 H 5.972010 7.013465 8.967370 8.253107 6.073595 45 H 4.766363 5.423524 7.242258 6.626376 4.570997 46 H 5.816785 6.864192 8.428457 6.312109 3.970610 47 H 5.434137 7.013632 8.902083 7.516017 5.117374 48 H 6.732835 8.113102 9.909843 8.021467 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524734 6.459289 6.096532 4.759945 4.396382 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562176 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757550988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213667095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2258 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3569 1023. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000318 -0.000003253 -0.000002087 2 9 -0.000000510 -0.000001513 -0.000000915 3 9 0.000002386 0.000003113 0.000001497 4 8 0.000000692 0.000000891 0.000000431 5 7 -0.000002128 0.000000777 0.000001162 6 7 -0.000002438 0.000001439 0.000001532 7 7 -0.000002961 0.000002405 0.000002297 8 7 0.000000418 -0.000001028 -0.000000805 9 7 -0.000000050 0.000001667 0.000001147 10 6 -0.000002902 0.000002423 0.000002384 11 6 -0.000002528 0.000001227 0.000001365 12 6 -0.000001421 -0.000000218 0.000000168 13 6 0.000000097 -0.000000161 -0.000000080 14 6 0.000000891 -0.000001225 -0.000001129 15 6 0.000002453 -0.000001129 -0.000001399 16 6 0.000000447 -0.000001796 -0.000001180 17 6 -0.000000404 -0.000002901 -0.000001788 18 6 -0.000000053 -0.000001577 -0.000001099 19 6 -0.000000040 0.000001134 0.000000781 20 6 -0.000000096 -0.000000886 -0.000000683 21 6 -0.000000863 -0.000001447 -0.000000644 22 6 -0.000000965 -0.000000714 -0.000000255 23 6 0.000000006 0.000000394 0.000000301 24 6 0.000000744 0.000000952 0.000000426 25 6 0.000000758 0.000000290 -0.000000045 26 6 0.000000650 0.000000334 0.000000065 27 6 0.000001285 0.000001529 0.000000757 28 6 0.000001687 0.000002000 0.000000804 29 6 0.000001302 0.000001226 0.000000528 30 6 0.000000576 0.000000043 -0.000000070 31 6 0.000000340 -0.000000370 -0.000000427 32 1 -0.000003181 0.000003184 0.000002948 33 1 -0.000002334 0.000000912 0.000001197 34 1 0.000000573 0.000000527 0.000000118 35 1 0.000000443 -0.000002038 -0.000001448 36 1 -0.000000872 -0.000003543 -0.000002170 37 1 -0.000001521 -0.000002342 -0.000001165 38 1 -0.000001501 -0.000001147 -0.000000385 39 1 0.000001375 0.000001874 0.000000893 40 1 0.000001369 0.000000659 0.000000121 41 1 0.000001635 0.000002130 0.000001039 42 1 0.000001620 0.000001596 0.000000663 43 1 0.000000306 -0.000000568 -0.000000441 44 1 -0.000001907 -0.000001076 -0.000000151 45 1 -0.000001819 -0.000000725 -0.000000054 46 1 0.000002948 -0.000000334 -0.000000944 47 1 0.000002969 -0.000001910 -0.000002013 48 1 0.000002844 -0.000000824 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000036 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 7.28D-12 DEPred=-9.86D-12 R=-7.38D-01 Trust test=-7.38D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.66010624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000021 0.000004 NO Predicted change in Energy=-9.629747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102094 6 7 0 2.097040 10.862112 5.947820 7 7 0 2.723935 12.460357 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531692 11 6 0 1.478431 12.094211 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858283 5.861457 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025185 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706867 6.015550 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975453 37 1 0 -0.985533 6.858381 10.482487 38 1 0 0.698628 5.841815 11.965731 39 1 0 3.168216 4.945571 8.554076 40 1 0 1.458407 5.944578 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527756 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172102 6.070834 3.049362 1.349025 7 N 7.599721 5.296342 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058118 10 C 7.183442 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992309 5.022229 3.733595 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550590 6.884270 7.844909 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538520 7.058375 25 C 4.973173 7.935831 8.919422 4.408846 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972923 6.895240 6.558662 4.701455 3.121802 33 H 6.741811 3.376792 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671798 11.301127 6.508285 7.186917 38 H 6.778389 10.746540 12.590845 7.903401 8.684973 39 H 7.116041 9.694847 9.675305 5.733480 7.398492 40 H 4.910520 7.321660 7.927360 3.573645 5.574311 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840519 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684379 9.804881 0.000000 11 C 2.203912 1.321067 5.609528 11.213232 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179649 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249058 6.472282 1.163106 8.961507 20 C 5.543228 7.773826 2.454793 5.390106 6.759357 21 C 6.428041 8.687605 3.724288 4.831489 7.607554 22 C 7.140846 9.393416 4.867669 3.508739 8.206830 23 C 7.074988 9.270475 5.075589 2.592414 8.036622 24 C 6.278071 8.416202 4.238681 3.510313 7.233314 25 C 5.461815 7.628894 2.857959 4.833288 6.554336 26 C 3.973126 4.237703 4.397291 11.261239 4.555880 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374675 4.788533 6.517169 12.725478 5.426391 29 C 6.075610 5.274468 7.189313 13.820898 6.123903 30 C 5.844865 5.255018 6.664907 13.702743 6.084065 31 C 4.863505 4.757730 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492918 1.081520 33 H 3.231397 2.149503 6.096887 12.160640 3.145877 34 H 3.215207 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833183 8.878418 3.348575 7.721187 8.143069 37 H 6.789353 9.014180 4.065525 5.637403 8.000892 38 H 7.960791 10.200344 5.828472 3.488161 8.998030 39 H 6.553277 8.562947 4.881167 3.491555 7.378193 40 H 5.082690 7.124955 2.510173 5.649857 6.142124 41 H 4.087127 4.311840 4.908374 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649473 5.951442 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329351 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277807 6.320308 6.464059 6.130410 6.765715 22 C 9.145673 7.396436 7.525160 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905338 24 C 8.270974 6.769337 6.535601 6.570653 6.833227 25 C 7.307359 5.578855 5.286451 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520500 6.465012 6.754727 6.299437 7.054214 38 H 9.978336 8.251562 8.485369 8.259167 8.860077 39 H 8.524676 7.238997 6.883358 7.046531 7.167082 40 H 6.771542 5.112199 4.579725 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745342 7.059653 33 H 5.679146 7.568713 7.151867 11.172790 7.997381 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911569 10.035399 10.113939 9.080406 7.826866 32 H 7.815037 8.242704 7.965923 7.218408 6.735235 33 H 9.003840 9.957539 10.011646 9.117088 8.071537 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843986 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251219 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259356 6.092512 4.865230 47 H 6.812549 7.961430 8.093349 7.110571 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219955 7.009752 7.080832 33 H 3.016664 3.475632 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273442 9.077541 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932384 12.768458 12.311793 39 H 8.082399 8.108502 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429803 8.270166 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696695 8.495377 5.183618 5.218129 37 H 9.080034 8.276671 9.182664 5.566866 6.814253 38 H 10.967365 8.990333 10.795867 6.949314 8.936979 39 H 9.379711 7.272035 9.393632 4.964574 8.061609 40 H 7.076895 6.391880 7.492072 2.708590 5.603828 41 H 3.371056 5.069982 4.050943 3.173843 4.530287 42 H 3.392062 7.770678 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297025 6.143956 2.625830 3.063587 47 H 4.436293 8.521726 6.748872 3.875790 2.519325 48 H 3.083325 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738280 10.001000 7.256693 5.387789 42 H 11.086179 12.184631 13.839234 11.506457 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972019 7.013505 8.967399 8.253077 6.073559 45 H 4.766375 5.423570 7.242289 6.626344 4.570955 46 H 5.816782 6.864187 8.428455 6.312123 3.970629 47 H 5.434126 7.013613 8.902069 7.516034 5.117397 48 H 6.732830 8.113100 9.909842 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192647 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755035800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211152019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2230 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000159 -0.000003306 -0.000002152 2 9 -0.000000416 -0.000001553 -0.000000900 3 9 0.000002369 0.000003132 0.000001489 4 8 0.000000719 0.000000833 0.000000367 5 7 -0.000002249 0.000000762 0.000000877 6 7 -0.000002299 0.000001475 0.000001717 7 7 -0.000003002 0.000002284 0.000002372 8 7 0.000000496 -0.000000992 -0.000000763 9 7 -0.000000081 0.000001711 0.000001112 10 6 -0.000002843 0.000002502 0.000002230 11 6 -0.000002321 0.000001439 0.000001584 12 6 -0.000001595 -0.000000525 0.000000086 13 6 0.000000242 -0.000000050 -0.000000129 14 6 0.000000804 -0.000001377 -0.000001028 15 6 0.000002533 -0.000001046 -0.000001299 16 6 0.000000254 -0.000001665 -0.000001377 17 6 -0.000000483 -0.000002832 -0.000001832 18 6 -0.000000072 -0.000001676 -0.000000938 19 6 0.000000124 0.000000996 0.000000924 20 6 -0.000000040 -0.000000939 -0.000000530 21 6 -0.000000885 -0.000001366 -0.000000849 22 6 -0.000000913 -0.000000709 -0.000000264 23 6 -0.000000183 0.000000507 0.000000255 24 6 0.000000749 0.000000937 0.000000308 25 6 0.000000670 0.000000267 0.000000032 26 6 0.000000581 0.000000367 0.000000104 27 6 0.000001403 0.000001562 0.000000627 28 6 0.000001670 0.000001941 0.000000975 29 6 0.000001364 0.000001241 0.000000469 30 6 0.000000632 0.000000052 -0.000000179 31 6 0.000000156 -0.000000357 -0.000000203 32 1 -0.000003233 0.000003190 0.000002910 33 1 -0.000002377 0.000000879 0.000001192 34 1 0.000000585 0.000000473 0.000000265 35 1 0.000000401 -0.000002003 -0.000001459 36 1 -0.000000787 -0.000003564 -0.000002176 37 1 -0.000001499 -0.000002293 -0.000001166 38 1 -0.000001473 -0.000001122 -0.000000350 39 1 0.000001380 0.000001819 0.000000908 40 1 0.000001354 0.000000637 0.000000073 41 1 0.000001609 0.000002152 0.000001015 42 1 0.000001603 0.000001602 0.000000671 43 1 0.000000285 -0.000000560 -0.000000457 44 1 -0.000001948 -0.000001005 -0.000000277 45 1 -0.000001829 -0.000000720 0.000000023 46 1 0.000002914 -0.000000343 -0.000000963 47 1 0.000002942 -0.000001935 -0.000002027 48 1 0.000002847 -0.000000820 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001479 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 0.000000046 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= 2.27D-12 DEPred=-9.63D-12 R=-2.36D-01 Trust test=-2.36D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.84784818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.327581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700013 2 9 0 -2.025400 10.793229 2.825093 3 9 0 2.451678 9.492866 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102096 6 7 0 2.097035 10.862113 5.947819 7 7 0 2.723917 12.460373 4.473074 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675320 5.531694 11 6 0 1.478414 12.094221 4.228387 12 6 0 -0.145752 10.401600 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088961 6.423722 10.051641 22 6 0 0.858304 5.861497 10.892578 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254642 5.360298 8.967728 25 6 0 1.298006 5.921758 8.135584 26 6 0 0.055865 9.646918 2.763071 27 6 0 1.196461 9.331183 2.025189 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706878 6.015550 33 1 0 0.832296 12.479284 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950288 4.120625 36 1 0 -2.739346 7.102447 8.975455 37 1 0 -0.985493 6.858460 10.482490 38 1 0 0.698666 5.841889 11.965736 39 1 0 3.168176 4.945489 8.554066 40 1 0 1.458369 5.944502 7.063044 41 1 0 1.968581 8.716737 2.471415 42 1 0 0.527764 10.969070 -0.887534 43 1 0 -1.546208 11.552199 0.428219 44 1 0 -0.971808 11.058742 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491633 6.482792 3.646401 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343679 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494758 2.820821 0.000000 6 N 5.900380 5.172101 6.070820 3.049360 1.349025 7 N 7.599709 5.296341 5.338190 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042050 8.930290 10.058121 10 C 7.183433 5.820904 5.936111 3.981188 2.079912 11 C 6.562084 3.992309 5.022230 3.733604 1.345459 12 C 4.052519 3.007925 5.791904 2.422980 1.441442 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151090 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664028 10.771535 6.005358 6.943303 22 C 6.076017 9.885446 11.550575 6.884254 7.844881 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836087 5.538533 7.058406 25 C 4.973170 7.935842 8.919438 4.408861 6.047641 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055455 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895238 6.558645 4.701457 3.121802 33 H 6.741797 3.376792 4.812254 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263357 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783299 37 H 4.427795 8.671768 11.301100 6.508256 7.186857 38 H 6.778391 10.746519 12.590822 7.903379 8.684928 39 H 7.116038 9.694866 9.675331 5.733505 7.398546 40 H 4.910515 7.321682 7.927392 3.573682 5.574375 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018288 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116278 2.312026 6.117377 3.363946 2.073312 45 H 3.467044 3.840518 6.736782 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136549 47 H 3.519801 4.382468 6.628260 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369993 0.000000 9 N 9.054775 11.118588 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609531 11.213238 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249067 6.472281 1.163106 8.961515 20 C 5.543226 7.773826 2.454793 5.390105 6.759357 21 C 6.428005 8.687569 3.724283 4.831489 7.607517 22 C 7.140816 9.393386 4.867666 3.508739 8.206799 23 C 7.074991 9.270481 5.075587 2.592414 8.036628 24 C 6.278110 8.416246 4.238683 3.510313 7.233359 25 C 5.461856 7.628938 2.857962 4.833288 6.554382 26 C 3.973121 4.237704 4.397291 11.261237 4.555877 27 C 4.306020 4.256418 5.162085 11.415143 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426380 29 C 6.075600 5.274462 7.189314 13.820896 6.123893 30 C 5.844857 5.255013 6.664907 13.702741 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096890 12.160646 3.145877 34 H 3.215207 4.952792 1.886205 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833172 8.878403 3.348575 7.721184 8.143057 37 H 6.789290 9.014113 4.065518 5.637405 8.000825 38 H 7.960742 10.200292 5.828467 3.488161 8.997977 39 H 6.553343 8.563021 4.881171 3.491554 7.378270 40 H 5.082766 7.125035 2.510180 5.649858 6.142206 41 H 4.087116 4.311841 4.908376 10.601508 4.392282 42 H 7.013993 5.981905 8.265831 14.819538 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056101 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255333 8.881938 8.854905 8.891193 9.230866 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277772 6.320279 6.464041 6.130404 6.765718 22 C 9.145645 7.396413 7.525145 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271010 6.769358 6.535613 6.570655 6.833218 25 C 7.307396 5.578879 5.286466 5.210647 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517565 4.804601 5.818230 34 H 4.332346 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077249 5.684886 5.841256 4.953400 5.698801 37 H 8.520437 6.464963 6.754697 6.299427 7.054220 38 H 9.978288 8.251527 8.485347 8.259160 8.860081 39 H 8.524738 7.239035 6.883381 7.046536 7.167069 40 H 6.771611 5.112246 4.579757 4.582271 4.737699 41 H 3.838569 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113295 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768974 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430581 7.315168 28 C 6.130312 8.517751 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745353 7.059655 33 H 5.679145 7.568700 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824645 2.747359 2.727750 4.584869 2.162749 38 H 6.863148 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048098 9.606398 13.834810 10.572074 43 H 6.508520 8.761319 8.637664 13.546557 9.826080 44 H 3.365425 5.085516 4.956763 9.801683 6.065374 45 H 2.553871 3.867057 3.481349 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970773 9.003454 8.954984 7.855412 6.654595 27 C 8.633051 9.528046 9.278423 8.067622 6.997959 28 C 10.019373 10.912645 10.638098 9.406816 8.363932 29 C 10.783225 11.777596 11.630051 10.452844 9.326690 30 C 10.267797 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035384 10.113936 9.080417 7.826878 32 H 7.815000 8.242673 7.965932 7.218459 6.735284 33 H 9.003807 9.957512 10.011648 9.117121 8.071571 34 H 5.037901 5.927017 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289145 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961087 8.579661 7.317759 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011041 8.165871 8.486418 7.727044 6.498574 45 H 5.330994 6.429732 6.739303 6.040901 4.859007 46 H 6.418156 7.396986 7.259349 6.092498 4.865216 47 H 6.812562 7.961441 8.093348 7.110558 5.799014 48 H 7.820031 8.912542 8.891823 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219941 7.009739 7.080823 33 H 3.016673 3.475642 3.844181 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273413 9.077513 10.450566 11.100057 10.459730 38 H 9.979002 10.546917 11.932360 12.768435 12.311770 39 H 8.082422 8.108527 9.392308 10.531099 10.517899 40 H 5.845055 6.076034 7.420168 8.429832 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686642 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287161 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495360 5.183614 5.218130 37 H 9.080004 8.276602 9.182603 5.566840 6.814242 38 H 10.967342 8.990277 10.795822 6.949294 8.936972 39 H 9.379733 7.272121 9.393690 4.964595 8.061615 40 H 7.076921 6.391967 7.492136 2.708628 5.603835 41 H 3.371056 5.069972 4.050955 3.173845 4.530289 42 H 3.392062 7.770664 4.605270 6.933632 6.069756 43 H 2.137511 7.887321 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143969 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767552 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305985 0.000000 40 H 4.755939 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738253 10.000978 7.256719 5.387825 42 H 11.086177 12.184602 13.839210 11.506481 9.451137 43 H 9.709743 11.110083 13.067570 11.484921 9.192097 44 H 5.972007 7.013458 8.967366 8.253112 6.073601 45 H 4.766361 5.423517 7.242253 6.626382 4.571004 46 H 5.816786 6.864192 8.428457 6.312106 3.970606 47 H 5.434139 7.013635 8.902085 7.516013 5.117368 48 H 6.732836 8.113102 9.909843 8.021464 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524735 6.459291 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757432570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213548644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2251 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000371 -0.000003237 -0.000002087 2 9 -0.000000508 -0.000001513 -0.000000914 3 9 0.000002394 0.000003109 0.000001492 4 8 0.000000684 0.000000892 0.000000452 5 7 -0.000002068 0.000000774 0.000001209 6 7 -0.000002493 0.000001472 0.000001471 7 7 -0.000002921 0.000002460 0.000002267 8 7 0.000000389 -0.000001023 -0.000000792 9 7 -0.000000043 0.000001662 0.000001153 10 6 -0.000002913 0.000002357 0.000002444 11 6 -0.000002623 0.000001161 0.000001361 12 6 -0.000001386 -0.000000171 0.000000175 13 6 0.000000085 -0.000000154 -0.000000086 14 6 0.000000895 -0.000001209 -0.000001146 15 6 0.000002452 -0.000001138 -0.000001408 16 6 0.000000511 -0.000001835 -0.000001126 17 6 -0.000000390 -0.000002908 -0.000001777 18 6 -0.000000017 -0.000001563 -0.000001183 19 6 -0.000000157 0.000001206 0.000000680 20 6 -0.000000088 -0.000000888 -0.000000687 21 6 -0.000000842 -0.000001464 -0.000000634 22 6 -0.000000892 -0.000000753 -0.000000272 23 6 0.000000030 0.000000382 0.000000306 24 6 0.000000737 0.000000948 0.000000519 25 6 0.000000767 0.000000289 -0.000000029 26 6 0.000000646 0.000000333 0.000000054 27 6 0.000001258 0.000001528 0.000000784 28 6 0.000001695 0.000002000 0.000000794 29 6 0.000001290 0.000001231 0.000000529 30 6 0.000000564 0.000000041 -0.000000051 31 6 0.000000370 -0.000000387 -0.000000437 32 1 -0.000003160 0.000003189 0.000002954 33 1 -0.000002330 0.000000922 0.000001191 34 1 0.000000576 0.000000530 0.000000100 35 1 0.000000444 -0.000002042 -0.000001448 36 1 -0.000000890 -0.000003541 -0.000002157 37 1 -0.000001531 -0.000002345 -0.000001160 38 1 -0.000001503 -0.000001149 -0.000000402 39 1 0.000001359 0.000001887 0.000000899 40 1 0.000001372 0.000000660 0.000000133 41 1 0.000001635 0.000002130 0.000001037 42 1 0.000001623 0.000001596 0.000000657 43 1 0.000000308 -0.000000568 -0.000000442 44 1 -0.000001901 -0.000001085 -0.000000138 45 1 -0.000001815 -0.000000722 -0.000000080 46 1 0.000002945 -0.000000330 -0.000000943 47 1 0.000002969 -0.000001909 -0.000002012 48 1 0.000002844 -0.000000825 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000046 Search for a local minimum. Step number 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= 1.91D-11 DEPred=-1.33D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.17031693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000027 0.000004 NO Predicted change in Energy=-1.504506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102094 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723937 12.460356 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423677 10.051639 22 6 0 0.858281 5.861454 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360348 8.967736 25 6 0 1.298028 5.921805 8.135592 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610016 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832319 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102438 8.975453 37 1 0 -0.985536 6.858376 10.482487 38 1 0 0.698625 5.841810 11.965730 39 1 0 3.168218 4.945576 8.554077 40 1 0 1.458409 5.944583 7.063055 41 1 0 1.968571 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428218 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075115 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296342 5.338195 4.397073 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930293 10.058118 10 C 7.183442 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733593 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864754 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919421 4.408845 6.047605 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895240 6.558664 4.701455 3.121802 33 H 6.741811 3.376793 4.812244 4.220642 2.134196 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671799 11.301128 6.508287 7.186921 38 H 6.778389 10.746542 12.590846 7.903403 8.684975 39 H 7.116041 9.694846 9.675303 5.733478 7.398489 40 H 4.910521 7.321659 7.927358 3.573642 5.574307 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540782 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249057 6.472283 1.163106 8.961506 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428043 8.687607 3.724288 4.831489 7.607555 22 C 7.140847 9.393418 4.867669 3.508739 8.206831 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278069 8.416199 4.238681 3.510314 7.233310 25 C 5.461813 7.628890 2.857959 4.833288 6.554333 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833183 8.878418 3.348575 7.721188 8.143069 37 H 6.789357 9.014184 4.065526 5.637403 8.000896 38 H 7.960793 10.200347 5.828472 3.488161 8.998033 39 H 6.553274 8.562942 4.881167 3.491555 7.378188 40 H 5.082686 7.124950 2.510173 5.649857 6.142118 41 H 4.087129 4.311839 4.908374 10.601511 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227623 4.916969 5.465817 21 C 8.277809 6.320309 6.464060 6.130411 6.765715 22 C 9.145675 7.396437 7.525161 7.324779 7.873887 23 C 9.144787 7.595422 7.558365 7.516199 7.905338 24 C 8.270971 6.769336 6.535600 6.570653 6.833228 25 C 7.307356 5.578854 5.286451 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698794 37 H 8.520503 6.465015 6.754729 6.299438 7.054214 38 H 9.978339 8.251564 8.485371 8.259167 8.860077 39 H 8.524672 7.238995 6.883357 7.046531 7.167083 40 H 6.771537 5.112196 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424363 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512834 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745341 7.059652 33 H 5.679146 7.568714 7.151868 11.172789 7.997381 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703925 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003470 8.954986 7.855400 6.654580 27 C 8.633068 9.528061 9.278425 8.067608 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363916 29 C 10.783242 11.777612 11.630054 10.452831 9.326675 30 C 10.267815 11.365253 11.381504 10.296975 9.078111 31 C 8.911570 10.035400 10.113939 9.080405 7.826865 32 H 7.815039 8.242706 7.965922 7.218405 6.735231 33 H 9.003842 9.957541 10.011645 9.117085 8.071535 34 H 5.037919 5.927032 5.773605 4.665941 3.477662 35 H 6.797531 8.063916 8.384377 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843987 12.667138 11.470236 10.367497 43 H 11.001613 12.151911 12.251219 11.212005 9.959651 44 H 7.011069 8.165894 8.486419 7.727023 6.498551 45 H 5.331026 6.429757 6.739304 6.040876 4.858979 46 H 6.418155 7.396987 7.259357 6.092512 4.865231 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891830 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273444 9.077542 10.450596 11.100088 10.459761 38 H 9.979025 10.546941 11.932385 12.768460 12.311795 39 H 8.082397 8.108500 9.392282 10.531073 10.517876 40 H 5.845024 6.076000 7.420135 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686631 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968769 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696695 8.495378 5.183618 5.218129 37 H 9.080036 8.276674 9.182668 5.566867 6.814253 38 H 10.967366 8.990336 10.795870 6.949315 8.936979 39 H 9.379710 7.272029 9.393628 4.964573 8.061609 40 H 7.076894 6.391874 7.492068 2.708588 5.603828 41 H 3.371056 5.069984 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051991 46 H 4.262055 7.297024 6.143955 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618453 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256691 5.387787 42 H 11.086179 12.184633 13.839235 11.506455 9.451108 43 H 9.709747 11.110115 13.067594 11.484899 9.192071 44 H 5.972019 7.013508 8.967401 8.253075 6.073557 45 H 4.766376 5.423573 7.242291 6.626341 4.570952 46 H 5.816782 6.864187 8.428455 6.312125 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117398 48 H 6.732829 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754900880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211017106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000028 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1323 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2062 693. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000189 -0.000003295 -0.000002180 2 9 -0.000000386 -0.000001559 -0.000000916 3 9 0.000002382 0.000003129 0.000001476 4 8 0.000000702 0.000000833 0.000000358 5 7 -0.000002144 0.000000771 0.000000894 6 7 -0.000002360 0.000001518 0.000001627 7 7 -0.000002946 0.000002368 0.000002286 8 7 0.000000413 -0.000000980 -0.000000712 9 7 -0.000000060 0.000001701 0.000001130 10 6 -0.000002868 0.000002406 0.000002344 11 6 -0.000002435 0.000001364 0.000001643 12 6 -0.000001593 -0.000000527 0.000000088 13 6 0.000000272 -0.000000005 -0.000000145 14 6 0.000000778 -0.000001401 -0.000001019 15 6 0.000002551 -0.000001037 -0.000001289 16 6 0.000000335 -0.000001680 -0.000001359 17 6 -0.000000464 -0.000002844 -0.000001806 18 6 -0.000000020 -0.000001661 -0.000001032 19 6 0.000000009 0.000001060 0.000000822 20 6 -0.000000050 -0.000000944 -0.000000526 21 6 -0.000000869 -0.000001372 -0.000000830 22 6 -0.000000825 -0.000000753 -0.000000288 23 6 -0.000000163 0.000000496 0.000000293 24 6 0.000000735 0.000000940 0.000000372 25 6 0.000000695 0.000000245 0.000000048 26 6 0.000000576 0.000000371 0.000000104 27 6 0.000001396 0.000001565 0.000000636 28 6 0.000001667 0.000001926 0.000001007 29 6 0.000001362 0.000001252 0.000000448 30 6 0.000000625 0.000000053 -0.000000172 31 6 0.000000138 -0.000000362 -0.000000161 32 1 -0.000003212 0.000003209 0.000002901 33 1 -0.000002359 0.000000881 0.000001189 34 1 0.000000588 0.000000469 0.000000276 35 1 0.000000396 -0.000002002 -0.000001460 36 1 -0.000000791 -0.000003574 -0.000002162 37 1 -0.000001519 -0.000002293 -0.000001167 38 1 -0.000001488 -0.000001126 -0.000000376 39 1 0.000001363 0.000001841 0.000000909 40 1 0.000001353 0.000000652 0.000000072 41 1 0.000001606 0.000002156 0.000001007 42 1 0.000001602 0.000001602 0.000000667 43 1 0.000000286 -0.000000559 -0.000000461 44 1 -0.000001943 -0.000001012 -0.000000285 45 1 -0.000001833 -0.000000714 0.000000015 46 1 0.000002903 -0.000000340 -0.000000967 47 1 0.000002937 -0.000001941 -0.000002029 48 1 0.000002846 -0.000000823 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000034 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= -4.37D-11 DEPred=-1.50D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.04999515D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.848231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793233 2.825095 3 9 0 2.451672 9.492859 0.044066 4 8 0 1.048679 8.394974 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947820 7 7 0 2.723924 12.460367 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815124 4.275752 11.919162 10 6 0 3.051921 11.675316 5.531694 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747219 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423707 10.051640 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254650 5.360315 8.967731 25 6 0 1.298014 5.921774 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811710 0.731406 29 6 0 0.380230 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832305 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950292 4.120627 36 1 0 -2.739348 7.102443 8.975453 37 1 0 -0.985507 6.858432 10.482489 38 1 0 0.698652 5.841863 11.965734 39 1 0 3.168191 4.945519 8.554070 40 1 0 1.458383 5.944530 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971805 11.058745 4.865905 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338194 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042052 8.930291 10.058119 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562089 3.992309 5.022230 3.733601 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664034 10.771540 6.005364 6.943314 22 C 6.076017 9.885450 11.550581 6.884260 7.844890 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058394 25 C 4.973171 7.935838 8.919433 4.408856 6.047629 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558653 4.701456 3.121802 33 H 6.741803 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783305 37 H 4.427795 8.671777 11.301109 6.508266 7.186878 38 H 6.778390 10.746525 12.590830 7.903387 8.684943 39 H 7.116039 9.694859 9.675323 5.733496 7.398526 40 H 4.910517 7.321674 7.927381 3.573669 5.574352 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117378 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701330 6.828676 3.158156 10.330159 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249062 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140825 9.393396 4.867667 3.508739 8.206808 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278095 8.416230 4.238682 3.510313 7.233342 25 C 5.461841 7.628921 2.857961 4.833288 6.554365 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306024 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788531 6.517170 12.725477 5.426386 29 C 6.075605 5.274465 7.189313 13.820897 6.123898 30 C 5.844861 5.255016 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305852 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789312 9.014136 4.065520 5.637404 8.000848 38 H 7.960758 10.200309 5.828468 3.488161 8.997995 39 H 6.553319 8.562994 4.881170 3.491554 7.378241 40 H 5.082738 7.125006 2.510178 5.649857 6.142176 41 H 4.087121 4.311842 4.908375 10.601510 4.392286 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837733 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157767 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227620 4.916969 5.465816 21 C 8.277784 6.320289 6.464047 6.130406 6.765717 22 C 9.145654 7.396421 7.525150 7.324776 7.873888 23 C 9.144788 7.595420 7.558363 7.516197 7.905335 24 C 8.270996 6.769350 6.535608 6.570654 6.833221 25 C 7.307382 5.578870 5.286461 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332342 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684891 5.841258 4.953399 5.698798 37 H 8.520458 6.464980 6.754708 6.299430 7.054218 38 H 9.978304 8.251539 8.485355 8.259162 8.860080 39 H 8.524715 7.239021 6.883373 7.046534 7.167074 40 H 6.771586 5.112229 4.579746 4.582269 4.737705 41 H 3.838567 3.799112 2.721611 3.875426 3.839135 42 H 5.323755 6.092044 5.430716 6.189910 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574169 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824646 2.747356 2.727751 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085521 4.956765 9.801682 6.065376 45 H 2.553872 3.867062 3.481351 8.045469 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534196 4.422470 9.434045 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783230 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826874 32 H 7.815012 8.242683 7.965927 7.218440 6.735265 33 H 9.003818 9.957521 10.011647 9.117108 8.071559 34 H 5.037907 5.927022 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001600 12.151900 12.251217 11.212013 9.959659 44 H 7.011050 8.165879 8.486418 7.727036 6.498567 45 H 5.331004 6.429740 6.739303 6.040892 4.858997 46 H 6.418156 7.396987 7.259352 6.092504 4.865222 47 H 6.812558 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219948 7.009745 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273423 9.077523 10.450576 11.100067 10.459740 38 H 9.979009 10.546925 11.932369 12.768443 12.311778 39 H 8.082414 8.108518 9.392300 10.531091 10.517891 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261230 47 H 4.010465 4.750100 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080014 8.276626 9.182624 5.566849 6.814245 38 H 10.967350 8.990296 10.795838 6.949301 8.936974 39 H 9.379725 7.272089 9.393669 4.964588 8.061613 40 H 7.076912 6.391935 7.492113 2.708614 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770671 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143965 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256711 5.387813 42 H 11.086178 12.184612 13.839219 11.506473 9.451128 43 H 9.709744 11.110093 13.067578 11.484914 9.192088 44 H 5.972012 7.013475 8.967377 8.253100 6.073586 45 H 4.766367 5.423535 7.242265 6.626368 4.570987 46 H 5.816784 6.864190 8.428457 6.312113 3.970615 47 H 5.434134 7.013627 8.902080 7.516021 5.117379 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540991 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756652203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212768342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2911 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2410 560. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000291 -0.000003273 -0.000002070 2 9 -0.000000522 -0.000001510 -0.000000906 3 9 0.000002378 0.000003118 0.000001498 4 8 0.000000684 0.000000879 0.000000415 5 7 -0.000002163 0.000000719 0.000001160 6 7 -0.000002419 0.000001450 0.000001532 7 7 -0.000002924 0.000002371 0.000002356 8 7 0.000000457 -0.000001020 -0.000000855 9 7 -0.000000078 0.000001688 0.000001122 10 6 -0.000002904 0.000002461 0.000002335 11 6 -0.000002490 0.000001268 0.000001397 12 6 -0.000001439 -0.000000264 0.000000173 13 6 0.000000140 -0.000000144 -0.000000076 14 6 0.000000878 -0.000001257 -0.000001120 15 6 0.000002470 -0.000001106 -0.000001377 16 6 0.000000446 -0.000001782 -0.000001189 17 6 -0.000000512 -0.000002876 -0.000001775 18 6 -0.000000068 -0.000001563 -0.000001129 19 6 -0.000000101 0.000001165 0.000000726 20 6 -0.000000064 -0.000000913 -0.000000611 21 6 -0.000000879 -0.000001437 -0.000000632 22 6 -0.000000868 -0.000000764 -0.000000293 23 6 0.000000016 0.000000390 0.000000326 24 6 0.000000754 0.000000941 0.000000524 25 6 0.000000783 0.000000274 -0.000000060 26 6 0.000000625 0.000000348 0.000000084 27 6 0.000001301 0.000001535 0.000000736 28 6 0.000001690 0.000001996 0.000000813 29 6 0.000001291 0.000001233 0.000000534 30 6 0.000000596 0.000000036 -0.000000086 31 6 0.000000355 -0.000000373 -0.000000429 32 1 -0.000003201 0.000003182 0.000002938 33 1 -0.000002366 0.000000915 0.000001164 34 1 0.000000568 0.000000531 0.000000134 35 1 0.000000435 -0.000002036 -0.000001448 36 1 -0.000000854 -0.000003548 -0.000002171 37 1 -0.000001519 -0.000002332 -0.000001171 38 1 -0.000001503 -0.000001139 -0.000000389 39 1 0.000001362 0.000001873 0.000000892 40 1 0.000001361 0.000000660 0.000000104 41 1 0.000001636 0.000002130 0.000001040 42 1 0.000001618 0.000001594 0.000000667 43 1 0.000000307 -0.000000569 -0.000000443 44 1 -0.000001912 -0.000001058 -0.000000175 45 1 -0.000001820 -0.000000715 -0.000000046 46 1 0.000002940 -0.000000334 -0.000000947 47 1 0.000002962 -0.000001917 -0.000002016 48 1 0.000002844 -0.000000826 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000030 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= 5.68D-11 DEPred=-6.85D-12 R=-8.30D+00 Trust test=-8.30D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.63535747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.446027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275757 11.919164 10 6 0 3.051928 11.675310 5.531693 11 6 0 1.478431 12.094210 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017750 4.747223 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088983 6.423680 10.051639 22 6 0 0.858283 5.861458 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360345 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832318 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975452 37 1 0 -0.985533 6.858382 10.482487 38 1 0 0.698628 5.841816 11.965731 39 1 0 3.168216 4.945571 8.554076 40 1 0 1.458407 5.944578 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527755 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284878 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343693 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409647 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070834 3.049362 1.349025 7 N 7.599721 5.296343 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058117 10 C 7.183442 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744947 3.805657 5.650534 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924963 4.243905 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280174 19 C 8.185551 11.506150 12.151091 7.896969 9.060640 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664046 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550589 6.884269 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250259 9.836073 5.538520 7.058374 25 C 4.973172 7.935831 8.919422 4.408845 6.047607 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972923 6.895240 6.558662 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783313 37 H 4.427794 8.671797 11.301126 6.508284 7.186916 38 H 6.778389 10.746540 12.590844 7.903401 8.684972 39 H 7.116041 9.694847 9.675305 5.733480 7.398491 40 H 4.910520 7.321660 7.927360 3.573645 5.574311 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116292 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223230 4.648317 5.540784 2.597672 5.136546 47 H 3.519789 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054768 11.118577 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609527 11.213231 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543227 7.773825 2.454793 5.390106 6.759355 21 C 6.428039 8.687603 3.724288 4.831489 7.607552 22 C 7.140844 9.393415 4.867669 3.508739 8.206828 23 C 7.074987 9.270473 5.075589 2.592414 8.036621 24 C 6.278070 8.416201 4.238681 3.510313 7.233312 25 C 5.461815 7.628893 2.857959 4.833288 6.554335 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415144 4.607966 28 C 5.374676 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492916 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215206 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833183 8.878418 3.348575 7.721188 8.143069 37 H 6.789352 9.014179 4.065525 5.637403 8.000890 38 H 7.960789 10.200342 5.828472 3.488161 8.998029 39 H 6.553277 8.562946 4.881167 3.491555 7.378192 40 H 5.082690 7.124955 2.510173 5.649857 6.142123 41 H 4.087127 4.311839 4.908374 10.601510 4.392289 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474204 10.542281 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554331 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230871 20 C 7.302619 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464058 6.130410 6.765715 22 C 9.145672 7.396435 7.525159 7.324779 7.873888 23 C 9.144786 7.595421 7.558365 7.516199 7.905338 24 C 8.270973 6.769337 6.535601 6.570653 6.833227 25 C 7.307358 5.578855 5.286451 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567980 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546890 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520499 6.465011 6.754727 6.299437 7.054215 38 H 9.978334 8.251561 8.485369 8.259167 8.860077 39 H 8.524675 7.238997 6.883358 7.046531 7.167082 40 H 6.771541 5.112199 4.579726 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189909 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402932 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994673 8.745340 7.059651 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174701 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660330 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085528 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481355 8.045469 4.411941 46 H 2.756371 4.800560 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434046 5.598215 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792528 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638099 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911568 10.035399 10.113939 9.080406 7.826866 32 H 7.815035 8.242702 7.965921 7.218407 6.735233 33 H 9.003840 9.957538 10.011645 9.117087 8.071537 34 H 5.037917 5.927031 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001612 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812549 7.961431 8.093350 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434315 6.219956 7.009753 7.080833 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193086 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932383 12.768458 12.311793 39 H 8.082399 8.108502 9.392283 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898442 4.950043 4.022319 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974847 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826258 8.696694 8.495377 5.183618 5.218129 37 H 9.080034 8.276669 9.182663 5.566865 6.814253 38 H 10.967364 8.990331 10.795867 6.949313 8.936979 39 H 9.379711 7.272033 9.393632 4.964574 8.061609 40 H 7.076895 6.391879 7.492072 2.708590 5.603828 41 H 3.371056 5.069983 4.050942 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143957 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875791 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738279 10.000999 7.256693 5.387790 42 H 11.086179 12.184630 13.839234 11.506457 9.451109 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972020 7.013505 8.967399 8.253078 6.073560 45 H 4.766375 5.423569 7.242288 6.626344 4.570955 46 H 5.816781 6.864187 8.428455 6.312124 3.970629 47 H 5.434126 7.013614 8.902069 7.516034 5.117397 48 H 6.732830 8.113100 9.909843 8.021477 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946332 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759946 4.396381 47 H 4.917933 6.929749 6.018900 4.919118 4.841877 48 H 3.562174 5.192647 4.591944 4.423300 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755121465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211237684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000017 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3037 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3569 1023. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000003293 -0.000002160 2 9 -0.000000419 -0.000001552 -0.000000902 3 9 0.000002380 0.000003128 0.000001484 4 8 0.000000699 0.000000835 0.000000380 5 7 -0.000002151 0.000000752 0.000000942 6 7 -0.000002375 0.000001503 0.000001631 7 7 -0.000002958 0.000002347 0.000002334 8 7 0.000000451 -0.000000983 -0.000000756 9 7 -0.000000026 0.000001676 0.000001161 10 6 -0.000002855 0.000002437 0.000002302 11 6 -0.000002443 0.000001372 0.000001574 12 6 -0.000001559 -0.000000461 0.000000104 13 6 0.000000232 -0.000000059 -0.000000134 14 6 0.000000807 -0.000001362 -0.000001042 15 6 0.000002527 -0.000001052 -0.000001309 16 6 0.000000320 -0.000001699 -0.000001327 17 6 -0.000000478 -0.000002836 -0.000001819 18 6 -0.000000043 -0.000001660 -0.000001017 19 6 -0.000000180 0.000001181 0.000000657 20 6 -0.000000043 -0.000000937 -0.000000548 21 6 -0.000000868 -0.000001388 -0.000000759 22 6 -0.000000743 -0.000000792 -0.000000323 23 6 -0.000000065 0.000000438 0.000000347 24 6 0.000000726 0.000000931 0.000000511 25 6 0.000000742 0.000000236 0.000000022 26 6 0.000000579 0.000000368 0.000000095 27 6 0.000001376 0.000001561 0.000000656 28 6 0.000001677 0.000001940 0.000000967 29 6 0.000001353 0.000001247 0.000000467 30 6 0.000000614 0.000000052 -0.000000154 31 6 0.000000193 -0.000000375 -0.000000220 32 1 -0.000003209 0.000003198 0.000002916 33 1 -0.000002362 0.000000885 0.000001191 34 1 0.000000592 0.000000478 0.000000245 35 1 0.000000406 -0.000002008 -0.000001459 36 1 -0.000000801 -0.000003567 -0.000002159 37 1 -0.000001520 -0.000002288 -0.000001172 38 1 -0.000001496 -0.000001110 -0.000000397 39 1 0.000001336 0.000001847 0.000000895 40 1 0.000001344 0.000000644 0.000000075 41 1 0.000001610 0.000002152 0.000001013 42 1 0.000001606 0.000001602 0.000000665 43 1 0.000000287 -0.000000560 -0.000000457 44 1 -0.000001941 -0.000001021 -0.000000264 45 1 -0.000001830 -0.000000713 -0.000000001 46 1 0.000002914 -0.000000340 -0.000000962 47 1 0.000002946 -0.000001934 -0.000002027 48 1 0.000002846 -0.000000822 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001479 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 0.000000034 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= -2.50D-11 DEPred=-5.45D-12 R= 4.59D+00 Trust test= 4.59D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.48063226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 -0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 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0.00000 0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.980553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025400 10.793231 2.825093 3 9 0 2.451675 9.492863 0.044068 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086018 11.149278 5.102097 6 7 0 2.097035 10.862112 5.947820 7 7 0 2.723921 12.460369 4.473073 8 7 0 -0.528070 7.361681 6.474254 9 7 0 3.815124 4.275751 11.919161 10 6 0 3.051918 11.675317 5.531696 11 6 0 1.478418 12.094218 4.228386 12 6 0 -0.145751 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317736 4.367625 15 6 0 -1.372937 7.095174 3.442897 16 6 0 -1.517967 7.870657 5.795367 17 6 0 -2.201395 7.295552 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747218 11.215791 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088964 6.423715 10.051641 22 6 0 0.858300 5.861491 10.892577 23 6 0 2.036640 5.325512 10.352123 24 6 0 2.254646 5.360306 8.967729 25 6 0 1.298010 5.921766 8.135585 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196460 9.331181 2.025188 28 6 0 1.340238 9.811712 0.731408 29 6 0 0.380231 10.610025 0.125279 30 6 0 -0.763062 10.931693 0.851018 31 6 0 -0.904334 10.449552 2.143189 32 1 0 4.018651 11.706874 6.015552 33 1 0 0.832301 12.479282 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244385 8.950290 4.120626 36 1 0 -2.739347 7.102445 8.975454 37 1 0 -0.985500 6.858447 10.482490 38 1 0 0.698660 5.841877 11.965735 39 1 0 3.168183 4.945504 8.554068 40 1 0 1.458376 5.944515 7.063046 41 1 0 1.968579 8.716735 2.471414 42 1 0 0.527762 10.969068 -0.887535 43 1 0 -1.546209 11.552199 0.428219 44 1 0 -0.971806 11.058744 4.865904 45 1 0 -0.284884 10.075110 6.172403 46 1 0 -0.491635 6.482793 3.646401 47 1 0 -2.267364 6.486079 3.597056 48 1 0 -1.343682 7.408173 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886197 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625678 4.241200 4.793552 0.000000 5 N 5.409637 3.872007 5.494759 2.820820 0.000000 6 N 5.900381 5.172101 6.070823 3.049360 1.349025 7 N 7.599712 5.296342 5.338192 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339814 9 N 9.345938 12.621066 13.042050 8.930290 10.058119 10 C 7.183434 5.820905 5.936114 3.981187 2.079912 11 C 6.562087 3.992310 5.022230 3.733602 1.345459 12 C 4.052522 3.007925 5.791905 2.422980 1.441441 13 C 4.016761 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744953 3.805656 5.650540 2.942636 5.023462 16 C 1.736254 4.197792 7.174054 2.924963 4.243904 17 C 1.715453 6.296607 9.523715 4.946846 5.864744 18 C 2.542175 6.307126 8.760774 4.033850 5.280169 19 C 8.185550 11.506147 12.151090 7.896967 9.060641 20 C 3.980606 7.581418 9.433485 4.692535 5.971658 21 C 4.701472 8.664031 10.771537 6.005360 6.943307 22 C 6.076017 9.885448 11.550578 6.884257 7.844884 23 C 6.760732 10.151467 11.126322 6.686703 7.898273 24 C 6.290505 9.250267 9.836085 5.538530 7.058400 25 C 4.973170 7.935840 8.919435 4.408859 6.047635 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575618 28 C 7.601593 4.083432 1.345136 4.031297 4.577841 29 C 7.845134 3.620721 2.354894 4.943828 5.055457 30 C 6.921910 2.347262 3.613300 4.794862 4.640917 31 C 5.589399 1.356428 4.072390 3.682822 3.634041 32 H 7.972916 6.895239 6.558649 4.701456 3.121802 33 H 6.741800 3.376793 4.812253 4.220653 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208229 10.603323 6.008386 6.783302 37 H 4.427795 8.671772 11.301104 6.508261 7.186866 38 H 6.778391 10.746522 12.590825 7.903383 8.684934 39 H 7.116038 9.694863 9.675327 5.733500 7.398536 40 H 4.910516 7.321678 7.927387 3.573676 5.574364 41 H 6.562863 4.515395 2.593793 2.245380 3.690077 42 H 8.884019 4.509231 2.597788 5.988426 6.018290 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116282 2.312026 6.117377 3.363946 2.073312 45 H 3.467046 3.840517 6.736783 2.723480 2.044203 46 H 4.223234 4.648318 5.540794 2.597672 5.136548 47 H 3.519799 4.382469 6.628258 3.930017 5.937655 48 H 4.645538 3.479585 4.927684 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369991 0.000000 9 N 9.054771 11.118584 7.617959 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609530 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271241 4.338220 2.938146 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158156 10.330158 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970712 7.986566 2.304866 7.760595 7.291192 18 C 5.179644 7.298703 1.376074 6.856899 6.481155 19 C 8.123494 10.249062 6.472281 1.163106 8.961511 20 C 5.543225 7.773824 2.454793 5.390105 6.759355 21 C 6.428009 8.687573 3.724284 4.831489 7.607521 22 C 7.140819 9.393389 4.867666 3.508739 8.206801 23 C 7.074989 9.270478 5.075587 2.592414 8.036625 24 C 6.278101 8.416237 4.238682 3.510313 7.233349 25 C 5.461847 7.628928 2.857962 4.833287 6.554372 26 C 3.973122 4.237705 4.397290 11.261237 4.555878 27 C 4.306022 4.256418 5.162085 11.415142 4.607960 28 C 5.374666 4.788530 6.517170 12.725476 5.426383 29 C 6.075603 5.274465 7.189313 13.820896 6.123896 30 C 5.844859 5.255015 6.664906 13.702741 6.084060 31 C 4.863501 4.757729 5.332414 12.488344 5.351300 32 H 2.100195 2.150191 6.305853 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160642 3.145877 34 H 3.215206 4.952790 1.886204 8.089020 4.320769 35 H 5.083467 6.093352 3.317979 10.926395 6.121089 36 H 6.833173 8.878405 3.348575 7.721184 8.143058 37 H 6.789299 9.014123 4.065519 5.637404 8.000834 38 H 7.960748 10.200298 5.828467 3.488161 8.997984 39 H 6.553330 8.563006 4.881170 3.491554 7.378255 40 H 5.082752 7.125020 2.510179 5.649857 6.142191 41 H 4.087119 4.311841 4.908375 10.601508 4.392284 42 H 7.013996 5.981908 8.265831 14.819537 6.933735 43 H 6.649469 5.951439 7.426411 14.619587 6.870473 44 H 3.259907 3.972061 4.056102 10.893673 4.124779 45 H 2.518600 4.198820 2.740976 9.136074 3.755718 46 H 5.583563 6.837734 2.961507 9.584245 6.563034 47 H 6.612393 7.834059 3.474204 10.542278 7.678919 48 H 6.031909 6.810615 4.159308 11.274602 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481235 17 C 7.157765 4.731228 4.782358 3.914766 4.693078 18 C 6.607500 4.329346 4.228257 3.662574 4.347081 19 C 10.255330 8.881937 8.854905 8.891193 9.230867 20 C 7.302618 5.296235 5.227620 4.916969 5.465816 21 C 8.277777 6.320284 6.464044 6.130405 6.765717 22 C 9.145648 7.396416 7.525147 7.324775 7.873889 23 C 9.144788 7.595420 7.558362 7.516197 7.905334 24 C 8.271002 6.769354 6.535610 6.570654 6.833220 25 C 7.307389 5.578874 5.286463 5.210647 5.525592 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545131 3.557046 2.528891 3.632023 3.689367 28 C 4.178251 4.690025 3.804088 4.784902 4.700327 29 C 4.499370 5.047045 4.346427 5.135894 5.141436 30 C 4.216908 4.365985 3.844299 4.425988 4.669974 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804600 5.818229 34 H 4.332344 2.655350 1.921439 2.481889 3.060529 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077252 5.684888 5.841257 4.953400 5.698800 37 H 8.520446 6.464971 6.754702 6.299428 7.054219 38 H 9.978294 8.251532 8.485351 8.259161 8.860080 39 H 8.524726 7.239028 6.883377 7.046535 7.167072 40 H 6.771599 5.112238 4.579751 4.582270 4.737702 41 H 3.838568 3.799111 2.721611 3.875427 3.839136 42 H 5.323754 6.092043 5.430716 6.189910 6.113293 43 H 4.887066 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727197 6.611020 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032716 2.500882 3.717197 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718162 1.402675 26 C 3.850568 6.217687 5.717797 10.209226 6.708565 27 C 4.869856 7.216864 6.520709 10.430580 7.315169 28 C 6.130312 8.517752 7.879992 11.763734 8.699984 29 C 6.577020 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199380 7.934063 12.647955 9.046596 31 C 4.512832 6.827459 6.574169 11.411024 7.713872 32 H 6.739375 7.894303 6.994671 8.745348 7.059652 33 H 5.679145 7.568703 7.151863 11.172792 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941645 37 H 4.824645 2.747358 2.727750 4.584868 2.162750 38 H 6.863149 5.078825 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026041 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572075 43 H 6.508520 8.761320 8.637665 13.546556 9.826081 44 H 3.365426 5.085519 4.956764 9.801682 6.065375 45 H 2.553872 3.867060 3.481350 8.045469 4.411938 46 H 2.756371 4.800563 4.171947 8.521952 5.053756 47 H 2.703928 4.534198 4.422470 9.434044 5.598217 48 H 3.435145 5.727668 5.398547 10.192749 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970775 9.003457 8.954984 7.855410 6.654592 27 C 8.633054 9.528048 9.278423 8.067620 6.997956 28 C 10.019375 10.912647 10.638098 9.406814 8.363929 29 C 10.783227 11.777599 11.630052 10.452842 9.326688 30 C 10.267800 11.365239 11.381501 10.296985 9.078122 31 C 8.911554 10.035386 10.113936 9.080415 7.826876 32 H 7.815003 8.242675 7.965927 7.218448 6.735273 33 H 9.003812 9.957515 10.011646 9.117114 8.071565 34 H 5.037904 5.927019 5.773602 4.665951 3.477675 35 H 6.797526 8.063911 8.384375 7.524871 6.151458 36 H 2.939962 4.261266 5.278518 5.289147 4.289479 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182375 8.961089 8.579662 7.317756 6.351720 42 H 11.861962 12.843973 12.667136 11.470247 10.367509 43 H 11.001597 12.151897 12.251216 11.212014 9.959661 44 H 7.011046 8.165875 8.486418 7.727040 6.498571 45 H 5.330999 6.429735 6.739303 6.040897 4.859002 46 H 6.418156 7.396986 7.259351 6.092501 4.865219 47 H 6.812560 7.961439 8.093349 7.110561 5.799017 48 H 7.820031 8.912543 8.891824 7.767229 6.490856 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434307 6.219945 7.009743 7.080826 33 H 3.016672 3.475640 3.844179 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060250 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273417 9.077517 10.450571 11.100062 10.459734 38 H 9.979005 10.546920 11.932364 12.768438 12.311774 39 H 8.082418 8.108523 9.392304 10.531095 10.517895 40 H 5.845050 6.076029 7.420162 8.429827 8.270188 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686640 4.789013 5.494770 5.261231 47 H 4.010465 4.750101 5.682128 6.005825 5.437567 48 H 2.665611 3.207453 3.968774 4.287159 3.890908 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948040 4.905855 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696685 8.495364 5.183615 5.218130 37 H 9.080009 8.276611 9.182613 5.566844 6.814244 38 H 10.967345 8.990284 10.795828 6.949297 8.936973 39 H 9.379729 7.272103 9.393679 4.964592 8.061614 40 H 7.076916 6.391951 7.492124 2.708621 5.603834 41 H 3.371056 5.069975 4.050952 3.173844 4.530289 42 H 3.392062 7.770668 4.605270 6.933632 6.069756 43 H 2.137511 7.887324 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696430 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143967 2.625829 3.063587 47 H 4.436293 8.521726 6.748877 3.875791 2.519324 48 H 3.083327 7.767553 5.618461 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325225 0.000000 38 H 4.727653 2.463701 0.000000 39 H 6.303084 4.962987 4.305984 0.000000 40 H 4.755941 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738257 10.000981 7.256715 5.387819 42 H 11.086178 12.184606 13.839214 11.506477 9.451133 43 H 9.709743 11.110088 13.067573 11.484918 9.192093 44 H 5.972010 7.013466 8.967371 8.253106 6.073594 45 H 4.766364 5.423525 7.242259 6.626376 4.570996 46 H 5.816785 6.864192 8.428457 6.312109 3.970610 47 H 5.434137 7.013632 8.902083 7.516017 5.117374 48 H 6.732835 8.113102 9.909843 8.021467 5.636975 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946328 4.501831 0.000000 45 H 4.540990 7.162561 6.063693 1.773792 0.000000 46 H 3.524733 6.459289 6.096532 4.759945 4.396381 47 H 4.917938 6.929754 6.018901 4.919117 4.841878 48 H 3.562176 5.192652 4.591948 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757463192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213579300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000022 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3109 1495. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000003253 -0.000002090 2 9 -0.000000507 -0.000001514 -0.000000913 3 9 0.000002385 0.000003113 0.000001497 4 8 0.000000691 0.000000888 0.000000432 5 7 -0.000002122 0.000000771 0.000001161 6 7 -0.000002443 0.000001446 0.000001528 7 7 -0.000002956 0.000002408 0.000002298 8 7 0.000000418 -0.000001029 -0.000000793 9 7 -0.000000047 0.000001666 0.000001149 10 6 -0.000002901 0.000002417 0.000002385 11 6 -0.000002535 0.000001227 0.000001373 12 6 -0.000001422 -0.000000221 0.000000167 13 6 0.000000104 -0.000000157 -0.000000081 14 6 0.000000888 -0.000001227 -0.000001129 15 6 0.000002456 -0.000001127 -0.000001396 16 6 0.000000447 -0.000001797 -0.000001181 17 6 -0.000000400 -0.000002900 -0.000001789 18 6 -0.000000047 -0.000001580 -0.000001103 19 6 -0.000000045 0.000001136 0.000000777 20 6 -0.000000094 -0.000000888 -0.000000679 21 6 -0.000000865 -0.000001444 -0.000000656 22 6 -0.000000963 -0.000000715 -0.000000256 23 6 0.000000006 0.000000394 0.000000302 24 6 0.000000742 0.000000952 0.000000424 25 6 0.000000751 0.000000292 -0.000000041 26 6 0.000000647 0.000000336 0.000000065 27 6 0.000001287 0.000001530 0.000000754 28 6 0.000001688 0.000001997 0.000000809 29 6 0.000001303 0.000001227 0.000000526 30 6 0.000000577 0.000000043 -0.000000073 31 6 0.000000336 -0.000000371 -0.000000419 32 1 -0.000003181 0.000003185 0.000002947 33 1 -0.000002336 0.000000912 0.000001195 34 1 0.000000573 0.000000527 0.000000120 35 1 0.000000441 -0.000002036 -0.000001449 36 1 -0.000000870 -0.000003543 -0.000002169 37 1 -0.000001521 -0.000002342 -0.000001165 38 1 -0.000001501 -0.000001146 -0.000000383 39 1 0.000001375 0.000001873 0.000000894 40 1 0.000001369 0.000000658 0.000000123 41 1 0.000001634 0.000002131 0.000001038 42 1 0.000001620 0.000001596 0.000000662 43 1 0.000000305 -0.000000568 -0.000000442 44 1 -0.000001908 -0.000001074 -0.000000155 45 1 -0.000001820 -0.000000724 -0.000000055 46 1 0.000002947 -0.000000334 -0.000000944 47 1 0.000002967 -0.000001910 -0.000002013 48 1 0.000002844 -0.000000824 -0.000001251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000034 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.27D-11 DEPred=-8.98D-12 R= 3.65D+00 Trust test= 3.65D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.44451434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 -0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 0.00000 0.00000 2.25341 A6 1.78558 -0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 -0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 -0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 0.00000 0.00000 0.00000 0.00000 2.10225 A72 2.07140 -0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 -0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09651 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57800 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67415 -0.00000 0.00000 -0.00001 -0.00001 -0.67416 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72385 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 -3.13843 -0.00000 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0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000020 0.000004 NO Predicted change in Energy=-8.857600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979338 6.700015 2 9 0 -2.025397 10.793240 2.825095 3 9 0 2.451664 9.492846 0.044061 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149278 5.102095 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723935 12.460357 4.473065 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051927 11.675311 5.531693 11 6 0 1.478431 12.094211 4.228378 12 6 0 -0.145747 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095180 3.442900 16 6 0 -1.517967 7.870662 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088982 6.423681 10.051639 22 6 0 0.858283 5.861458 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254664 5.360344 8.967735 25 6 0 1.298027 5.921802 8.135591 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331175 2.025185 28 6 0 1.340231 9.811702 0.731403 29 6 0 0.380226 10.610017 0.125275 30 6 0 -0.763064 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018659 11.706867 6.015551 33 1 0 0.832317 12.479272 3.452386 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950299 4.120631 36 1 0 -2.739352 7.102438 8.975453 37 1 0 -0.985532 6.858383 10.482487 38 1 0 0.698628 5.841816 11.965731 39 1 0 3.168215 4.945570 8.554076 40 1 0 1.458406 5.944577 7.063055 41 1 0 1.968572 8.716727 2.471410 42 1 0 0.527756 10.969057 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058750 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486086 3.597063 48 1 0 -1.343692 7.408179 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172102 6.070834 3.049362 1.349025 7 N 7.599720 5.296342 5.338195 4.397074 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058118 10 C 7.183441 5.820906 5.936124 3.981185 2.079912 11 C 6.562097 3.992309 5.022229 3.733594 1.345459 12 C 4.052530 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650534 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307130 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151091 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692537 5.971661 21 C 4.701471 8.664045 10.771550 6.005375 6.943336 22 C 6.076017 9.885460 11.550589 6.884269 7.844908 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250260 9.836074 5.538520 7.058375 25 C 4.973173 7.935831 8.919423 4.408846 6.047608 26 C 5.252982 2.376876 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575621 28 C 7.601593 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634043 32 H 7.972922 6.895240 6.558662 4.701455 3.121802 33 H 6.741811 3.376793 4.812245 4.220643 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212110 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603323 6.008389 6.783312 37 H 4.427794 8.671797 11.301126 6.508284 7.186916 38 H 6.778389 10.746540 12.590844 7.903401 8.684972 39 H 7.116041 9.694848 9.675305 5.733480 7.398492 40 H 4.910520 7.321661 7.927361 3.573645 5.574312 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018295 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540784 2.597672 5.136546 47 H 3.519789 4.382471 6.628252 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369988 0.000000 9 N 9.054769 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271243 4.338217 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123493 10.249057 6.472282 1.163106 8.961506 20 C 5.543228 7.773825 2.454793 5.390105 6.759356 21 C 6.428040 8.687604 3.724288 4.831489 7.607553 22 C 7.140845 9.393415 4.867669 3.508739 8.206829 23 C 7.074988 9.270475 5.075589 2.592414 8.036622 24 C 6.278072 8.416203 4.238681 3.510313 7.233314 25 C 5.461816 7.628894 2.857959 4.833288 6.554337 26 C 3.973126 4.237703 4.397291 11.261239 4.555881 27 C 4.306030 4.256418 5.162084 11.415145 4.607966 28 C 5.374675 4.788533 6.517169 12.725478 5.426392 29 C 6.075611 5.274468 7.189313 13.820898 6.123904 30 C 5.844865 5.255018 6.664907 13.702743 6.084066 31 C 4.863505 4.757730 5.332415 12.488346 5.351303 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160640 3.145877 34 H 3.215207 4.952784 1.886205 8.089023 4.320766 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833183 8.878417 3.348575 7.721187 8.143068 37 H 6.789352 9.014179 4.065525 5.637403 8.000891 38 H 7.960790 10.200343 5.828471 3.488161 8.998029 39 H 6.553278 8.562947 4.881167 3.491555 7.378194 40 H 5.082691 7.124956 2.510173 5.649857 6.142125 41 H 4.087127 4.311840 4.908374 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819540 6.933743 43 H 6.649473 5.951442 7.426412 14.619589 6.870478 44 H 3.259906 3.972063 4.056102 10.893672 4.124779 45 H 2.518598 4.198820 2.740975 9.136073 3.755717 46 H 5.583564 6.837727 2.961510 9.584252 6.563032 47 H 6.612393 7.834056 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782361 3.914766 4.693074 18 C 6.607504 4.329351 4.228260 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230870 20 C 7.302620 5.296238 5.227622 4.916969 5.465817 21 C 8.277806 6.320307 6.464058 6.130410 6.765715 22 C 9.145673 7.396435 7.525159 7.324779 7.873888 23 C 9.144787 7.595421 7.558365 7.516199 7.905338 24 C 8.270974 6.769337 6.535601 6.570653 6.833227 25 C 7.307359 5.578855 5.286452 5.210645 5.525599 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632021 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077264 5.684898 5.841261 4.953399 5.698795 37 H 8.520498 6.465011 6.754727 6.299437 7.054215 38 H 9.978335 8.251561 8.485369 8.259167 8.860077 39 H 8.524676 7.238998 6.883358 7.046531 7.167082 40 H 6.771543 5.112199 4.579726 4.582264 4.737715 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717157 3.032713 2.500882 3.717197 1.402933 22 C 5.972015 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942596 3.759861 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209228 6.708567 27 C 4.869855 7.216865 6.520710 10.430582 7.315170 28 C 6.130310 8.517752 7.879992 11.763736 8.699985 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199383 7.934066 12.647957 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745342 7.059652 33 H 5.679146 7.568713 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025997 3.715783 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747352 2.727751 4.584867 2.162750 38 H 6.863152 5.078822 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645021 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546558 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867070 3.481355 8.045469 4.411941 46 H 2.756371 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534190 4.422466 9.434045 5.598214 48 H 3.435145 5.727665 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970789 9.003469 8.954986 7.855401 6.654581 27 C 8.633067 9.528060 9.278425 8.067609 6.997944 28 C 10.019389 10.912660 10.638100 9.406803 8.363917 29 C 10.783241 11.777611 11.630053 10.452832 9.326676 30 C 10.267814 11.365252 11.381504 10.296976 9.078112 31 C 8.911568 10.035399 10.113939 9.080406 7.826866 32 H 7.815036 8.242703 7.965923 7.218409 6.735235 33 H 9.003840 9.957538 10.011645 9.117088 8.071538 34 H 5.037917 5.927031 5.773605 4.665942 3.477663 35 H 6.797531 8.063915 8.384376 7.524868 6.151454 36 H 2.939957 4.261264 5.278522 5.289153 4.289487 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182387 8.961101 8.579663 7.317745 6.351707 42 H 11.861976 12.843985 12.667138 11.470237 10.367498 43 H 11.001611 12.151910 12.251218 11.212006 9.959652 44 H 7.011067 8.165892 8.486418 7.727024 6.498553 45 H 5.331024 6.429755 6.739304 6.040878 4.858981 46 H 6.418155 7.396987 7.259356 6.092512 4.865230 47 H 6.812549 7.961431 8.093349 7.110570 5.799027 48 H 7.820031 8.912544 8.891829 7.767236 6.490863 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219956 7.009753 7.080832 33 H 3.016664 3.475631 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273441 9.077540 10.450594 11.100086 10.459759 38 H 9.979024 10.546939 11.932383 12.768458 12.311793 39 H 8.082399 8.108502 9.392284 10.531075 10.517877 40 H 5.845026 6.076002 7.420137 8.429804 8.270167 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789005 5.494762 5.261225 47 H 4.010464 4.750097 5.682123 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287155 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080033 8.276669 9.182663 5.566865 6.814253 38 H 10.967364 8.990332 10.795867 6.949313 8.936979 39 H 9.379712 7.272036 9.393633 4.964574 8.061609 40 H 7.076896 6.391881 7.492073 2.708590 5.603828 41 H 3.371056 5.069983 4.050943 3.173843 4.530287 42 H 3.392062 7.770679 4.605266 6.933631 6.069756 43 H 2.137511 7.887330 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297025 6.143957 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083326 7.767556 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325209 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303093 4.962987 4.305984 0.000000 40 H 4.755952 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738279 10.000999 7.256693 5.387790 42 H 11.086179 12.184630 13.839233 11.506457 9.451110 43 H 9.709747 11.110113 13.067593 11.484900 9.192073 44 H 5.972019 7.013505 8.967398 8.253078 6.073560 45 H 4.766375 5.423569 7.242288 6.626344 4.570956 46 H 5.816782 6.864187 8.428455 6.312123 3.970628 47 H 5.434126 7.013614 8.902069 7.516034 5.117396 48 H 6.732830 8.113100 9.909842 8.021476 5.636986 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162563 6.063695 1.773791 0.000000 46 H 3.524725 6.459281 6.096527 4.759945 4.396381 47 H 4.917933 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192647 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0755138752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211254968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3146 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000158 -0.000003307 -0.000002149 2 9 -0.000000419 -0.000001552 -0.000000901 3 9 0.000002371 0.000003131 0.000001489 4 8 0.000000717 0.000000834 0.000000365 5 7 -0.000002245 0.000000759 0.000000885 6 7 -0.000002303 0.000001473 0.000001710 7 7 -0.000002998 0.000002285 0.000002370 8 7 0.000000490 -0.000000988 -0.000000777 9 7 -0.000000086 0.000001714 0.000001107 10 6 -0.000002845 0.000002504 0.000002233 11 6 -0.000002325 0.000001437 0.000001581 12 6 -0.000001592 -0.000000520 0.000000090 13 6 0.000000238 -0.000000054 -0.000000128 14 6 0.000000805 -0.000001375 -0.000001028 15 6 0.000002532 -0.000001046 -0.000001301 16 6 0.000000265 -0.000001669 -0.000001371 17 6 -0.000000494 -0.000002832 -0.000001827 18 6 -0.000000075 -0.000001669 -0.000000948 19 6 0.000000125 0.000000996 0.000000925 20 6 -0.000000041 -0.000000940 -0.000000530 21 6 -0.000000884 -0.000001369 -0.000000832 22 6 -0.000000908 -0.000000712 -0.000000267 23 6 -0.000000183 0.000000507 0.000000256 24 6 0.000000750 0.000000936 0.000000319 25 6 0.000000681 0.000000263 0.000000025 26 6 0.000000579 0.000000368 0.000000105 27 6 0.000001399 0.000001561 0.000000632 28 6 0.000001670 0.000001943 0.000000969 29 6 0.000001359 0.000001242 0.000000472 30 6 0.000000631 0.000000050 -0.000000174 31 6 0.000000165 -0.000000357 -0.000000213 32 1 -0.000003233 0.000003190 0.000002911 33 1 -0.000002376 0.000000879 0.000001191 34 1 0.000000585 0.000000474 0.000000263 35 1 0.000000403 -0.000002005 -0.000001458 36 1 -0.000000788 -0.000003565 -0.000002175 37 1 -0.000001501 -0.000002293 -0.000001167 38 1 -0.000001474 -0.000001122 -0.000000353 39 1 0.000001379 0.000001821 0.000000907 40 1 0.000001354 0.000000638 0.000000071 41 1 0.000001611 0.000002151 0.000001016 42 1 0.000001603 0.000001601 0.000000671 43 1 0.000000287 -0.000000560 -0.000000457 44 1 -0.000001946 -0.000001007 -0.000000274 45 1 -0.000001829 -0.000000719 0.000000021 46 1 0.000002914 -0.000000343 -0.000000963 47 1 0.000002943 -0.000001935 -0.000002027 48 1 0.000002847 -0.000000821 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001479 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 0.000000044 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.09D-11 DEPred=-8.86D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.54802928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28104 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46379 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 -0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 -0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.232195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995932 7.979341 6.700013 2 9 0 -2.025400 10.793229 2.825093 3 9 0 2.451677 9.492866 0.044070 4 8 0 1.048679 8.394974 4.494280 5 7 0 1.086017 11.149279 5.102096 6 7 0 2.097035 10.862113 5.947819 7 7 0 2.723918 12.460372 4.473073 8 7 0 -0.528070 7.361680 6.474253 9 7 0 3.815123 4.275748 11.919160 10 6 0 3.051916 11.675320 5.531694 11 6 0 1.478414 12.094221 4.228386 12 6 0 -0.145752 10.401601 5.140512 13 6 0 -0.086173 9.166721 4.198456 14 6 0 -1.387626 8.317735 4.367625 15 6 0 -1.372935 7.095172 3.442897 16 6 0 -1.517967 7.870656 5.795367 17 6 0 -2.201395 7.295554 8.057926 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017748 4.747215 11.215791 20 6 0 0.113350 6.455740 8.663742 21 6 0 -0.088961 6.423721 10.051641 22 6 0 0.858303 5.861496 10.892577 23 6 0 2.036639 5.325510 10.352122 24 6 0 2.254642 5.360299 8.967728 25 6 0 1.298007 5.921759 8.135584 26 6 0 0.055864 9.646918 2.763071 27 6 0 1.196461 9.331183 2.025189 28 6 0 1.340240 9.811714 0.731409 29 6 0 0.380233 10.610026 0.125280 30 6 0 -0.763061 10.931693 0.851019 31 6 0 -0.904334 10.449551 2.143189 32 1 0 4.018649 11.706878 6.015551 33 1 0 0.832297 12.479284 3.452399 34 1 0 0.863562 7.954276 5.347329 35 1 0 -2.244385 8.950289 4.120625 36 1 0 -2.739346 7.102447 8.975455 37 1 0 -0.985494 6.858458 10.482490 38 1 0 0.698665 5.841887 11.965735 39 1 0 3.168177 4.945491 8.554066 40 1 0 1.458370 5.944504 7.063045 41 1 0 1.968580 8.716737 2.471415 42 1 0 0.527764 10.969069 -0.887534 43 1 0 -1.546208 11.552198 0.428219 44 1 0 -0.971808 11.058742 4.865904 45 1 0 -0.284884 10.075109 6.172403 46 1 0 -0.491633 6.482792 3.646402 47 1 0 -2.267363 6.486077 3.597055 48 1 0 -1.343680 7.408171 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886196 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625677 4.241200 4.793552 0.000000 5 N 5.409635 3.872006 5.494758 2.820821 0.000000 6 N 5.900380 5.172101 6.070820 3.049360 1.349025 7 N 7.599709 5.296341 5.338191 4.397083 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339815 9 N 9.345938 12.621067 13.042050 8.930290 10.058121 10 C 7.183433 5.820904 5.936111 3.981188 2.079912 11 C 6.562084 3.992309 5.022230 3.733604 1.345459 12 C 4.052519 3.007925 5.791904 2.422980 1.441442 13 C 4.016760 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900365 2.440818 3.830927 15 C 3.744954 3.805656 5.650541 2.942636 5.023462 16 C 1.736254 4.197791 7.174054 2.924963 4.243904 17 C 1.715453 6.296606 9.523715 4.946845 5.864742 18 C 2.542175 6.307126 8.760775 4.033849 5.280169 19 C 8.185550 11.506148 12.151089 7.896967 9.060644 20 C 3.980606 7.581417 9.433485 4.692535 5.971658 21 C 4.701472 8.664029 10.771535 6.005358 6.943303 22 C 6.076017 9.885446 11.550576 6.884255 7.844882 23 C 6.760731 10.151467 11.126322 6.686702 7.898274 24 C 6.290504 9.250269 9.836087 5.538532 7.058406 25 C 4.973170 7.935841 8.919437 4.408861 6.047641 26 C 5.252979 2.376875 3.627205 2.355871 2.964682 27 C 6.423210 3.627370 2.350859 2.644757 3.575617 28 C 7.601593 4.083432 1.345136 4.031297 4.577840 29 C 7.845133 3.620721 2.354894 4.943828 5.055456 30 C 6.921910 2.347262 3.613300 4.794862 4.640915 31 C 5.589398 1.356428 4.072390 3.682822 3.634041 32 H 7.972915 6.895238 6.558645 4.701457 3.121802 33 H 6.741797 3.376792 4.812254 4.220655 2.134195 34 H 4.089753 4.771523 5.745774 0.977842 3.212113 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208228 10.603323 6.008385 6.783299 37 H 4.427795 8.671768 11.301100 6.508257 7.186859 38 H 6.778391 10.746519 12.590822 7.903380 8.684929 39 H 7.116038 9.694866 9.675331 5.733504 7.398545 40 H 4.910515 7.321682 7.927391 3.573682 5.574374 41 H 6.562864 4.515395 2.593793 2.245380 3.690076 42 H 8.884019 4.509231 2.597788 5.988426 6.018289 43 H 7.362229 2.559426 4.513481 5.764925 5.379227 44 H 4.116279 2.312026 6.117377 3.363946 2.073312 45 H 3.467044 3.840518 6.736783 2.723480 2.044203 46 H 4.223235 4.648318 5.540796 2.597672 5.136548 47 H 3.519801 4.382469 6.628259 3.930017 5.937656 48 H 4.645539 3.479585 4.927685 3.331681 5.217516 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406964 6.369992 0.000000 9 N 9.054775 11.118588 7.617959 0.000000 10 C 1.321463 1.358149 5.684383 9.804890 0.000000 11 C 2.203912 1.321067 5.609531 11.213238 2.085665 12 C 2.427737 3.594304 3.341579 9.958146 3.464170 13 C 3.271241 4.338221 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158155 10.330157 6.702249 16 C 4.694708 6.388078 1.303779 8.880656 5.952212 17 C 5.970711 7.986565 2.304866 7.760595 7.291192 18 C 5.179645 7.298703 1.376074 6.856900 6.481156 19 C 8.123498 10.249066 6.472282 1.163106 8.961515 20 C 5.543226 7.773826 2.454793 5.390105 6.759357 21 C 6.428006 8.687569 3.724283 4.831489 7.607518 22 C 7.140816 9.393387 4.867666 3.508739 8.206799 23 C 7.074991 9.270481 5.075587 2.592414 8.036628 24 C 6.278109 8.416245 4.238683 3.510313 7.233358 25 C 5.461855 7.628937 2.857962 4.833288 6.554381 26 C 3.973121 4.237704 4.397291 11.261237 4.555877 27 C 4.306020 4.256418 5.162085 11.415143 4.607958 28 C 5.374663 4.788529 6.517170 12.725476 5.426381 29 C 6.075600 5.274462 7.189314 13.820896 6.123893 30 C 5.844858 5.255013 6.664907 13.702741 6.084058 31 C 4.863500 4.757728 5.332414 12.488344 5.351299 32 H 2.100195 2.150191 6.305855 9.492930 1.081520 33 H 3.231397 2.149503 6.096890 12.160645 3.145877 34 H 3.215207 4.952792 1.886205 8.089020 4.320770 35 H 5.083467 6.093352 3.317979 10.926396 6.121089 36 H 6.833172 8.878403 3.348575 7.721184 8.143057 37 H 6.789291 9.014115 4.065518 5.637405 8.000826 38 H 7.960743 10.200293 5.828467 3.488161 8.997979 39 H 6.553342 8.563020 4.881171 3.491554 7.378269 40 H 5.082765 7.125033 2.510180 5.649858 6.142205 41 H 4.087116 4.311841 4.908376 10.601508 4.392282 42 H 7.013993 5.981905 8.265831 14.819538 6.933731 43 H 6.649467 5.951437 7.426411 14.619587 6.870471 44 H 3.259907 3.972061 4.056102 10.893674 4.124779 45 H 2.518601 4.198820 2.740976 9.136075 3.755719 46 H 5.583563 6.837735 2.961506 9.584244 6.563035 47 H 6.612393 7.834060 3.474203 10.542277 7.678919 48 H 6.031908 6.810615 4.159308 11.274601 6.882052 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319500 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808414 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952539 2.505981 1.501771 2.481235 17 C 7.157763 4.731226 4.782357 3.914766 4.693079 18 C 6.607500 4.329345 4.228257 3.662574 4.347081 19 C 10.255333 8.881938 8.854905 8.891193 9.230866 20 C 7.302619 5.296234 5.227620 4.916968 5.465816 21 C 8.277773 6.320280 6.464042 6.130405 6.765718 22 C 9.145646 7.396414 7.525145 7.324774 7.873889 23 C 9.144791 7.595420 7.558362 7.516197 7.905333 24 C 8.271009 6.769358 6.535612 6.570655 6.833218 25 C 7.307395 5.578878 5.286465 5.210647 5.525590 26 C 3.187489 2.502482 1.520228 2.534756 3.002505 27 C 3.545132 3.557045 2.528891 3.632023 3.689368 28 C 4.178251 4.690024 3.804088 4.784903 4.700328 29 C 4.499369 5.047044 4.346427 5.135895 5.141437 30 C 4.216906 4.365984 3.844300 4.425989 4.669975 31 C 3.567980 3.092199 2.557179 3.118706 3.627766 32 H 3.129981 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517564 4.804601 5.818229 34 H 4.332345 2.655351 1.921439 2.481889 3.060529 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077250 5.684886 5.841256 4.953400 5.698801 37 H 8.520438 6.464964 6.754698 6.299427 7.054220 38 H 9.978289 8.251528 8.485348 8.259160 8.860081 39 H 8.524737 7.239034 6.883380 7.046536 7.167069 40 H 6.771610 5.112245 4.579756 4.582271 4.737699 41 H 3.838568 3.799111 2.721611 3.875427 3.839137 42 H 5.323753 6.092043 5.430716 6.189911 6.113294 43 H 4.887065 5.048847 4.694347 5.099590 5.383622 44 H 2.735367 1.090693 2.193075 2.816790 4.230335 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975611 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717154 3.032716 2.500881 3.717198 1.402932 22 C 5.972013 4.410615 3.771937 2.451386 2.424002 23 C 6.314825 5.206279 4.264502 1.429309 2.797693 24 C 5.531577 4.942592 3.759861 2.451935 2.424362 25 C 4.147834 3.760207 2.481728 3.718163 1.402675 26 C 3.850567 6.217686 5.717796 10.209227 6.708564 27 C 4.869857 7.216864 6.520709 10.430581 7.315168 28 C 6.130312 8.517751 7.879992 11.763734 8.699984 29 C 6.577021 8.976492 8.526248 12.819067 9.499192 30 C 5.863993 8.199379 7.934063 12.647956 9.046596 31 C 4.512832 6.827458 6.574169 11.411024 7.713872 32 H 6.739376 7.894303 6.994673 8.745353 7.059654 33 H 5.679145 7.568700 7.151862 11.172795 7.997378 34 H 2.424749 4.144299 3.120726 7.025995 3.715780 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492116 1.080991 2.214941 6.611381 2.941644 37 H 4.824645 2.747359 2.727750 4.584869 2.162749 38 H 6.863149 5.078826 4.648896 2.671866 3.409189 39 H 6.174703 5.882283 4.631280 2.673335 3.409523 40 H 3.765056 4.026040 2.680508 4.594612 2.152364 41 H 4.890861 7.114601 6.242679 9.660329 6.848277 42 H 7.645021 10.048099 9.606398 13.834810 10.572074 43 H 6.508520 8.761320 8.637665 13.546557 9.826081 44 H 3.365425 5.085516 4.956763 9.801683 6.065374 45 H 2.553871 3.867058 3.481349 8.045470 4.411937 46 H 2.756371 4.800564 4.171947 8.521950 5.053755 47 H 2.703928 4.534200 4.422471 9.434043 5.598217 48 H 3.435145 5.727669 5.398547 10.192748 6.505008 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792487 2.411251 1.386670 0.000000 26 C 7.970773 9.003455 8.954984 7.855412 6.654595 27 C 8.633052 9.528046 9.278423 8.067622 6.997958 28 C 10.019373 10.912645 10.638098 9.406816 8.363931 29 C 10.783225 11.777597 11.630051 10.452844 9.326690 30 C 10.267798 11.365237 11.381501 10.296987 9.078124 31 C 8.911552 10.035385 10.113936 9.080416 7.826878 32 H 7.815001 8.242673 7.965932 7.218458 6.735283 33 H 9.003808 9.957512 10.011648 9.117120 8.071570 34 H 5.037902 5.927018 5.773602 4.665953 3.477677 35 H 6.797525 8.063911 8.384375 7.524871 6.151458 36 H 2.939963 4.261267 5.278518 5.289146 4.289478 37 H 1.085540 2.135812 3.391196 3.877817 3.405840 38 H 2.150034 1.085144 2.158835 3.411897 3.877583 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399352 3.877150 3.396407 2.145499 1.084701 41 H 8.182372 8.961087 8.579661 7.317758 6.351723 42 H 11.861960 12.843971 12.667136 11.470249 10.367511 43 H 11.001595 12.151895 12.251216 11.212016 9.959663 44 H 7.011042 8.165872 8.486418 7.727043 6.498574 45 H 5.330995 6.429732 6.739304 6.040900 4.859006 46 H 6.418156 7.396986 7.259349 6.092499 4.865217 47 H 6.812562 7.961440 8.093348 7.110558 5.799014 48 H 7.820031 8.912542 8.891823 7.767227 6.490855 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525008 5.434304 6.219942 7.009740 7.080823 33 H 3.016673 3.475642 3.844180 3.842943 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046648 5.007831 5.060250 4.100074 36 H 7.271949 8.292409 9.588923 10.018008 9.196482 37 H 8.273413 9.077513 10.450567 11.100058 10.459731 38 H 9.979002 10.546917 11.932361 12.768435 12.311771 39 H 8.082421 8.108526 9.392308 10.531098 10.517899 40 H 5.845054 6.076033 7.420167 8.429831 8.270192 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452970 4.466229 5.684613 6.107063 5.411055 46 H 3.330424 3.686641 4.789015 5.494771 5.261232 47 H 4.010465 4.750102 5.682129 6.005826 5.437567 48 H 2.665611 3.207454 3.968776 4.287160 3.890909 31 32 33 34 35 31 C 0.000000 32 H 6.388413 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948042 4.905857 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826253 8.696684 8.495361 5.183614 5.218130 37 H 9.080005 8.276604 9.182605 5.566840 6.814242 38 H 10.967343 8.990279 10.795823 6.949294 8.936972 39 H 9.379732 7.272119 9.393689 4.964595 8.061615 40 H 7.076920 6.391966 7.492134 2.708627 5.603835 41 H 3.371056 5.069972 4.050954 3.173845 4.530289 42 H 3.392062 7.770664 4.605270 6.933632 6.069756 43 H 2.137511 7.887322 3.957580 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638415 2.573028 45 H 4.093714 4.605179 3.798233 2.549041 3.051992 46 H 4.262059 7.297026 6.143968 2.625828 3.063587 47 H 4.436293 8.521727 6.748877 3.875791 2.519324 48 H 3.083328 7.767553 5.618462 3.725683 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325228 0.000000 38 H 4.727654 2.463701 0.000000 39 H 6.303083 4.962987 4.305984 0.000000 40 H 4.755940 4.301208 4.962264 2.478833 0.000000 41 H 8.189813 8.738254 10.000978 7.256719 5.387824 42 H 11.086177 12.184602 13.839211 11.506481 9.451137 43 H 9.709743 11.110084 13.067571 11.484921 9.192096 44 H 5.972007 7.013460 8.967367 8.253112 6.073600 45 H 4.766361 5.423518 7.242254 6.626382 4.571003 46 H 5.816786 6.864192 8.428457 6.312106 3.970606 47 H 5.434139 7.013635 8.902085 7.516013 5.117369 48 H 6.732836 8.113102 9.909843 8.021465 5.636973 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540990 7.162561 6.063694 1.773792 0.000000 46 H 3.524735 6.459290 6.096533 4.759945 4.396381 47 H 4.917939 6.929755 6.018901 4.919116 4.841878 48 H 3.562177 5.192653 4.591949 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757372602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213488678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1274 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1274 217. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000372 -0.000003237 -0.000002091 2 9 -0.000000505 -0.000001514 -0.000000912 3 9 0.000002391 0.000003110 0.000001493 4 8 0.000000685 0.000000889 0.000000452 5 7 -0.000002066 0.000000773 0.000001201 6 7 -0.000002492 0.000001475 0.000001475 7 7 -0.000002924 0.000002459 0.000002269 8 7 0.000000393 -0.000001028 -0.000000774 9 7 -0.000000037 0.000001658 0.000001159 10 6 -0.000002910 0.000002355 0.000002441 11 6 -0.000002621 0.000001166 0.000001365 12 6 -0.000001390 -0.000000176 0.000000173 13 6 0.000000091 -0.000000152 -0.000000087 14 6 0.000000894 -0.000001212 -0.000001146 15 6 0.000002454 -0.000001137 -0.000001406 16 6 0.000000501 -0.000001830 -0.000001134 17 6 -0.000000379 -0.000002909 -0.000001781 18 6 -0.000000013 -0.000001570 -0.000001174 19 6 -0.000000161 0.000001208 0.000000676 20 6 -0.000000087 -0.000000888 -0.000000687 21 6 -0.000000843 -0.000001460 -0.000000653 22 6 -0.000000895 -0.000000751 -0.000000271 23 6 0.000000032 0.000000382 0.000000307 24 6 0.000000735 0.000000949 0.000000510 25 6 0.000000755 0.000000292 -0.000000022 26 6 0.000000648 0.000000333 0.000000053 27 6 0.000001262 0.000001530 0.000000778 28 6 0.000001696 0.000001996 0.000000800 29 6 0.000001295 0.000001230 0.000000525 30 6 0.000000564 0.000000044 -0.000000056 31 6 0.000000361 -0.000000387 -0.000000426 32 1 -0.000003161 0.000003189 0.000002953 33 1 -0.000002330 0.000000921 0.000001191 34 1 0.000000576 0.000000530 0.000000103 35 1 0.000000442 -0.000002039 -0.000001449 36 1 -0.000000888 -0.000003541 -0.000002159 37 1 -0.000001529 -0.000002345 -0.000001160 38 1 -0.000001503 -0.000001149 -0.000000400 39 1 0.000001360 0.000001886 0.000000900 40 1 0.000001372 0.000000659 0.000000134 41 1 0.000001633 0.000002132 0.000001035 42 1 0.000001622 0.000001597 0.000000657 43 1 0.000000307 -0.000000567 -0.000000442 44 1 -0.000001903 -0.000001084 -0.000000142 45 1 -0.000001816 -0.000000722 -0.000000078 46 1 0.000002944 -0.000000330 -0.000000943 47 1 0.000002968 -0.000001910 -0.000002012 48 1 0.000002844 -0.000000824 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000044 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.77D-11 DEPred=-1.23D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.84793622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28104 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46379 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000026 0.000004 NO Predicted change in Energy=-1.390412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979339 6.700015 2 9 0 -2.025397 10.793240 2.825096 3 9 0 2.451663 9.492845 0.044060 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086026 11.149279 5.102094 6 7 0 2.097040 10.862112 5.947821 7 7 0 2.723936 12.460356 4.473064 8 7 0 -0.528070 7.361687 6.474257 9 7 0 3.815125 4.275756 11.919164 10 6 0 3.051928 11.675311 5.531693 11 6 0 1.478432 12.094210 4.228377 12 6 0 -0.145746 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387628 8.317743 4.367629 15 6 0 -1.372943 7.095181 3.442900 16 6 0 -1.517967 7.870663 5.795371 17 6 0 -2.201398 7.295548 8.057926 18 6 0 -0.887282 7.037199 7.762377 19 6 0 3.017750 4.747222 11.215794 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088984 6.423678 10.051639 22 6 0 0.858281 5.861455 10.892576 23 6 0 2.036641 5.325515 10.352125 24 6 0 2.254665 5.360347 8.967736 25 6 0 1.298028 5.921804 8.135592 26 6 0 0.055862 9.646919 2.763070 27 6 0 1.196454 9.331175 2.025184 28 6 0 1.340230 9.811702 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018660 11.706866 6.015551 33 1 0 0.832318 12.479271 3.452385 34 1 0 0.863561 7.954280 5.347328 35 1 0 -2.244386 8.950300 4.120631 36 1 0 -2.739352 7.102439 8.975453 37 1 0 -0.985535 6.858378 10.482487 38 1 0 0.698626 5.841812 11.965730 39 1 0 3.168217 4.945575 8.554077 40 1 0 1.458409 5.944581 7.063055 41 1 0 1.968572 8.716726 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546210 11.552201 0.428219 44 1 0 -0.971800 11.058751 4.865907 45 1 0 -0.284877 10.075114 6.172403 46 1 0 -0.491641 6.482799 3.646401 47 1 0 -2.267371 6.486087 3.597064 48 1 0 -1.343693 7.408180 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886204 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625680 4.241200 4.793551 0.000000 5 N 5.409646 3.872007 5.494765 2.820818 0.000000 6 N 5.900388 5.172103 6.070835 3.049362 1.349025 7 N 7.599721 5.296342 5.338195 4.397073 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339814 9 N 9.345939 12.621069 13.042052 8.930292 10.058118 10 C 7.183441 5.820906 5.936125 3.981185 2.079912 11 C 6.562097 3.992310 5.022229 3.733594 1.345459 12 C 4.052531 3.007926 5.791908 2.422979 1.441441 13 C 4.016764 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744948 3.805657 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296613 9.523714 4.946849 5.864753 18 C 2.542175 6.307131 8.760774 4.033852 5.280175 19 C 8.185551 11.506150 12.151092 7.896969 9.060641 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664046 10.771551 6.005376 6.943338 22 C 6.076017 9.885461 11.550590 6.884270 7.844910 23 C 6.760733 10.151470 11.126324 6.686705 7.898273 24 C 6.290507 9.250259 9.836073 5.538519 7.058373 25 C 4.973173 7.935831 8.919422 4.408845 6.047606 26 C 5.252982 2.376875 3.627205 2.355871 2.964684 27 C 6.423210 3.627370 2.350859 2.644756 3.575622 28 C 7.601593 4.083432 1.345136 4.031297 4.577847 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921913 2.347262 3.613300 4.794861 4.640920 31 C 5.589403 1.356428 4.072390 3.682822 3.634044 32 H 7.972922 6.895241 6.558664 4.701455 3.121802 33 H 6.741811 3.376793 4.812244 4.220642 2.134195 34 H 4.089755 4.771523 5.745773 0.977842 3.212109 35 H 2.856713 2.263360 6.242248 3.360396 4.109796 36 H 2.452021 7.208234 10.603322 6.008389 6.783313 37 H 4.427793 8.671799 11.301128 6.508286 7.186920 38 H 6.778389 10.746541 12.590846 7.903403 8.684974 39 H 7.116041 9.694847 9.675304 5.733479 7.398490 40 H 4.910520 7.321659 7.927359 3.573643 5.574308 41 H 6.562863 4.515395 2.593793 2.245379 3.690081 42 H 8.884020 4.509231 2.597788 5.988425 6.018296 43 H 7.362233 2.559426 4.513481 5.764925 5.379231 44 H 4.116291 2.312028 6.117382 3.363946 2.073313 45 H 3.467057 3.840518 6.736785 2.723478 2.044203 46 H 4.223231 4.648317 5.540783 2.597672 5.136546 47 H 3.519789 4.382472 6.628251 3.930017 5.937655 48 H 4.645532 3.479585 4.927679 3.331685 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054769 11.118578 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804880 0.000000 11 C 2.203912 1.321067 5.609527 11.213232 2.085665 12 C 2.427737 3.594303 3.341580 9.958146 3.464169 13 C 3.271243 4.338217 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686648 15 C 5.701332 6.828672 3.158158 10.330162 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970720 7.986576 2.304866 7.760596 7.291201 18 C 5.179648 7.298706 1.376074 6.856900 6.481158 19 C 8.123492 10.249057 6.472283 1.163106 8.961506 20 C 5.543228 7.773825 2.454793 5.390106 6.759356 21 C 6.428042 8.687606 3.724288 4.831489 7.607554 22 C 7.140847 9.393417 4.867669 3.508739 8.206830 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278069 8.416200 4.238681 3.510314 7.233311 25 C 5.461813 7.628891 2.857959 4.833288 6.554334 26 C 3.973127 4.237703 4.397291 11.261239 4.555881 27 C 4.306031 4.256418 5.162084 11.415145 4.607967 28 C 5.374677 4.788533 6.517169 12.725479 5.426393 29 C 6.075612 5.274469 7.189313 13.820898 6.123905 30 C 5.844866 5.255018 6.664907 13.702744 6.084066 31 C 4.863505 4.757730 5.332416 12.488346 5.351304 32 H 2.100195 2.150191 6.305850 9.492917 1.081520 33 H 3.231397 2.149503 6.096887 12.160639 3.145877 34 H 3.215207 4.952783 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926397 6.121088 36 H 6.833183 8.878417 3.348575 7.721188 8.143068 37 H 6.789356 9.014183 4.065526 5.637403 8.000894 38 H 7.960792 10.200346 5.828472 3.488161 8.998032 39 H 6.553275 8.562943 4.881167 3.491555 7.378189 40 H 5.082687 7.124951 2.510173 5.649857 6.142120 41 H 4.087129 4.311839 4.908374 10.601511 4.392290 42 H 7.014005 5.981913 8.265830 14.819540 6.933744 43 H 6.649474 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056102 10.893673 4.124779 45 H 2.518597 4.198820 2.740975 9.136073 3.755716 46 H 5.583564 6.837726 2.961510 9.584252 6.563032 47 H 6.612393 7.834055 3.474203 10.542280 7.678918 48 H 6.031913 6.810612 4.159311 11.274608 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319495 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808408 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952542 2.505982 1.501771 2.481234 17 C 7.157775 4.731237 4.782362 3.914766 4.693074 18 C 6.607505 4.329352 4.228261 3.662575 4.347080 19 C 10.255327 8.881938 8.854907 8.891195 9.230871 20 C 7.302620 5.296239 5.227622 4.916969 5.465817 21 C 8.277808 6.320309 6.464059 6.130410 6.765715 22 C 9.145674 7.396437 7.525160 7.324779 7.873887 23 C 9.144787 7.595422 7.558365 7.516199 7.905338 24 C 8.270972 6.769336 6.535600 6.570653 6.833227 25 C 7.307357 5.578854 5.286451 5.210644 5.525600 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178250 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047048 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517557 4.804597 5.818221 34 H 4.332336 2.655349 1.921439 2.481888 3.060530 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077265 5.684898 5.841261 4.953399 5.698795 37 H 8.520502 6.465014 6.754728 6.299437 7.054214 38 H 9.978338 8.251563 8.485370 8.259167 8.860077 39 H 8.524673 7.238996 6.883357 7.046531 7.167083 40 H 6.771538 5.112197 4.579724 4.582264 4.737716 41 H 3.838563 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735371 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184982 46 H 5.975601 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032712 2.500882 3.717197 1.402933 22 C 5.972015 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942596 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718163 1.402675 26 C 3.850568 6.217689 5.717799 10.209229 6.708567 27 C 4.869855 7.216865 6.520710 10.430583 7.315170 28 C 6.130310 8.517752 7.879992 11.763737 8.699986 29 C 6.577020 8.976494 8.526250 12.819069 9.499194 30 C 5.863993 8.199383 7.934066 12.647958 9.046598 31 C 4.512833 6.827463 6.574172 11.411026 7.713875 32 H 6.739375 7.894311 6.994674 8.745341 7.059652 33 H 5.679146 7.568714 7.151867 11.172789 7.997380 34 H 2.424749 4.144302 3.120729 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941646 37 H 4.824651 2.747351 2.727751 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680509 4.594612 2.152365 41 H 4.890858 7.114601 6.242679 9.660331 6.848277 42 H 7.645020 10.048100 9.606400 13.834812 10.572076 43 H 6.508521 8.761324 8.637668 13.546559 9.826083 44 H 3.365428 5.085527 4.956769 9.801682 6.065378 45 H 2.553874 3.867071 3.481356 8.045469 4.411941 46 H 2.756372 4.800561 4.171948 8.521958 5.053759 47 H 2.703926 4.534189 4.422466 9.434045 5.598214 48 H 3.435145 5.727664 5.398547 10.192755 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970790 9.003470 8.954986 7.855400 6.654581 27 C 8.633068 9.528061 9.278425 8.067609 6.997943 28 C 10.019390 10.912661 10.638100 9.406803 8.363917 29 C 10.783242 11.777612 11.630054 10.452831 9.326676 30 C 10.267815 11.365253 11.381504 10.296976 9.078112 31 C 8.911569 10.035400 10.113939 9.080406 7.826865 32 H 7.815038 8.242705 7.965922 7.218406 6.735232 33 H 9.003842 9.957540 10.011645 9.117086 8.071536 34 H 5.037918 5.927032 5.773605 4.665942 3.477662 35 H 6.797531 8.063915 8.384377 7.524868 6.151454 36 H 2.939957 4.261263 5.278522 5.289154 4.289487 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145498 1.084700 41 H 8.182388 8.961102 8.579663 7.317744 6.351706 42 H 11.861977 12.843986 12.667138 11.470237 10.367497 43 H 11.001612 12.151911 12.251219 11.212005 9.959651 44 H 7.011068 8.165893 8.486419 7.727023 6.498552 45 H 5.331025 6.429756 6.739304 6.040877 4.858980 46 H 6.418155 7.396987 7.259357 6.092512 4.865230 47 H 6.812548 7.961430 8.093349 7.110571 5.799028 48 H 7.820031 8.912544 8.891829 7.767237 6.490864 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525014 5.434315 6.219957 7.009754 7.080833 33 H 3.016663 3.475630 3.844171 3.842937 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760324 4.046646 5.007830 5.060249 4.100074 36 H 7.271953 8.292410 9.588924 10.018010 9.196486 37 H 8.273443 9.077542 10.450596 11.100087 10.459761 38 H 9.979025 10.546940 11.932385 12.768459 12.311794 39 H 8.082398 8.108501 9.392282 10.531074 10.517876 40 H 5.845025 6.076000 7.420136 8.429802 8.270165 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388419 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948038 4.905847 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826257 8.696694 8.495377 5.183618 5.218129 37 H 9.080035 8.276673 9.182667 5.566867 6.814253 38 H 10.967366 8.990335 10.795870 6.949315 8.936979 39 H 9.379711 7.272030 9.393629 4.964573 8.061609 40 H 7.076894 6.391876 7.492069 2.708588 5.603828 41 H 3.371056 5.069984 4.050942 3.173843 4.530287 42 H 3.392062 7.770680 4.605265 6.933631 6.069756 43 H 2.137511 7.887331 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696436 3.638414 2.573029 45 H 4.093715 4.605176 3.798236 2.549039 3.051991 46 H 4.262055 7.297024 6.143956 2.625830 3.063587 47 H 4.436293 8.521725 6.748872 3.875790 2.519325 48 H 3.083325 7.767557 5.618454 3.725686 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727646 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189813 8.738281 10.001001 7.256692 5.387788 42 H 11.086179 12.184632 13.839235 11.506456 9.451108 43 H 9.709747 11.110114 13.067594 11.484899 9.192072 44 H 5.972019 7.013508 8.967400 8.253076 6.073558 45 H 4.766375 5.423572 7.242290 6.626342 4.570953 46 H 5.816782 6.864187 8.428455 6.312124 3.970630 47 H 5.434126 7.013612 8.902068 7.516035 5.117398 48 H 6.732830 8.113100 9.909842 8.021477 5.636987 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524724 6.459280 6.096527 4.759946 4.396381 47 H 4.917932 6.929749 6.018901 4.919118 4.841877 48 H 3.562174 5.192646 4.591944 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754991318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0211107540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000027 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2198 1148. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000188 -0.000003296 -0.000002176 2 9 -0.000000391 -0.000001558 -0.000000917 3 9 0.000002383 0.000003128 0.000001476 4 8 0.000000701 0.000000835 0.000000357 5 7 -0.000002147 0.000000771 0.000000898 6 7 -0.000002358 0.000001514 0.000001626 7 7 -0.000002948 0.000002365 0.000002287 8 7 0.000000412 -0.000000977 -0.000000725 9 7 -0.000000064 0.000001703 0.000001127 10 6 -0.000002869 0.000002411 0.000002343 11 6 -0.000002433 0.000001365 0.000001637 12 6 -0.000001591 -0.000000522 0.000000091 13 6 0.000000267 -0.000000009 -0.000000144 14 6 0.000000780 -0.000001398 -0.000001020 15 6 0.000002549 -0.000001039 -0.000001291 16 6 0.000000341 -0.000001683 -0.000001354 17 6 -0.000000471 -0.000002844 -0.000001803 18 6 -0.000000026 -0.000001656 -0.000001037 19 6 0.000000011 0.000001060 0.000000823 20 6 -0.000000050 -0.000000943 -0.000000528 21 6 -0.000000868 -0.000001375 -0.000000815 22 6 -0.000000823 -0.000000754 -0.000000289 23 6 -0.000000162 0.000000495 0.000000294 24 6 0.000000737 0.000000939 0.000000379 25 6 0.000000703 0.000000243 0.000000043 26 6 0.000000576 0.000000372 0.000000105 27 6 0.000001393 0.000001564 0.000000639 28 6 0.000001666 0.000001929 0.000000999 29 6 0.000001358 0.000001252 0.000000452 30 6 0.000000625 0.000000051 -0.000000169 31 6 0.000000146 -0.000000362 -0.000000172 32 1 -0.000003212 0.000003208 0.000002902 33 1 -0.000002359 0.000000881 0.000001189 34 1 0.000000588 0.000000469 0.000000274 35 1 0.000000397 -0.000002003 -0.000001459 36 1 -0.000000793 -0.000003574 -0.000002161 37 1 -0.000001520 -0.000002294 -0.000001167 38 1 -0.000001488 -0.000001127 -0.000000378 39 1 0.000001363 0.000001842 0.000000908 40 1 0.000001353 0.000000653 0.000000070 41 1 0.000001608 0.000002154 0.000001009 42 1 0.000001603 0.000001601 0.000000668 43 1 0.000000287 -0.000000559 -0.000000461 44 1 -0.000001941 -0.000001013 -0.000000282 45 1 -0.000001832 -0.000000714 0.000000014 46 1 0.000002904 -0.000000340 -0.000000967 47 1 0.000002937 -0.000001940 -0.000002029 48 1 0.000002846 -0.000000823 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000032 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= -1.50D-11 DEPred=-1.39D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.84512928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 -0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 -0.00000 -0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 -0.00000 -0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 -0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 -0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 -0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.198054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995933 7.979339 6.700013 2 9 0 -2.025399 10.793234 2.825094 3 9 0 2.451672 9.492858 0.044066 4 8 0 1.048679 8.394975 4.494279 5 7 0 1.086020 11.149279 5.102096 6 7 0 2.097037 10.862112 5.947820 7 7 0 2.723925 12.460366 4.473071 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815124 4.275752 11.919162 10 6 0 3.051921 11.675316 5.531694 11 6 0 1.478421 12.094217 4.228384 12 6 0 -0.145750 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372938 7.095175 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201396 7.295551 8.057925 18 6 0 -0.887281 7.037199 7.762375 19 6 0 3.017749 4.747219 11.215792 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088969 6.423707 10.051640 22 6 0 0.858296 5.861483 10.892577 23 6 0 2.036640 5.325513 10.352124 24 6 0 2.254650 5.360315 8.967731 25 6 0 1.298014 5.921775 8.135587 26 6 0 0.055864 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025187 28 6 0 1.340236 9.811709 0.731406 29 6 0 0.380229 10.610023 0.125278 30 6 0 -0.763063 10.931693 0.851018 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018653 11.706873 6.015551 33 1 0 0.832305 12.479280 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244385 8.950293 4.120627 36 1 0 -2.739348 7.102443 8.975453 37 1 0 -0.985508 6.858431 10.482489 38 1 0 0.698651 5.841862 11.965734 39 1 0 3.168191 4.945520 8.554070 40 1 0 1.458383 5.944531 7.063048 41 1 0 1.968577 8.716733 2.471413 42 1 0 0.527760 10.969065 -0.887537 43 1 0 -1.546209 11.552200 0.428220 44 1 0 -0.971804 11.058745 4.865905 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491636 6.482794 3.646401 47 1 0 -2.267366 6.486081 3.597058 48 1 0 -1.343684 7.408174 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886199 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409640 3.872006 5.494761 2.820820 0.000000 6 N 5.900383 5.172101 6.070826 3.049361 1.349025 7 N 7.599714 5.296341 5.338194 4.397080 2.190286 8 N 2.553981 5.228184 7.400547 2.733885 4.339814 9 N 9.345938 12.621067 13.042051 8.930291 10.058119 10 C 7.183436 5.820904 5.936117 3.981187 2.079912 11 C 6.562090 3.992309 5.022230 3.733600 1.345459 12 C 4.052524 3.007925 5.791906 2.422980 1.441441 13 C 4.016762 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744951 3.805656 5.650538 2.942636 5.023462 16 C 1.736254 4.197792 7.174053 2.924963 4.243905 17 C 1.715453 6.296608 9.523715 4.946847 5.864746 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506148 12.151091 7.896968 9.060642 20 C 3.980606 7.581418 9.433486 4.692536 5.971659 21 C 4.701471 8.664034 10.771541 6.005364 6.943315 22 C 6.076017 9.885450 11.550581 6.884260 7.844891 23 C 6.760732 10.151468 11.126323 6.686703 7.898273 24 C 6.290505 9.250265 9.836083 5.538528 7.058394 25 C 4.973171 7.935837 8.919433 4.408856 6.047628 26 C 5.252980 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577843 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589400 1.356428 4.072390 3.682822 3.634042 32 H 7.972918 6.895239 6.558653 4.701456 3.121802 33 H 6.741803 3.376792 4.812252 4.220651 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212112 35 H 2.856713 2.263358 6.242249 3.360397 4.109796 36 H 2.452022 7.208230 10.603323 6.008386 6.783305 37 H 4.427795 8.671778 11.301110 6.508267 7.186879 38 H 6.778390 10.746526 12.590831 7.903388 8.684944 39 H 7.116039 9.694859 9.675322 5.733495 7.398526 40 H 4.910517 7.321674 7.927381 3.573668 5.574351 41 H 6.562863 4.515395 2.593793 2.245380 3.690079 42 H 8.884019 4.509231 2.597789 5.988426 6.018291 43 H 7.362230 2.559426 4.513481 5.764925 5.379228 44 H 4.116284 2.312026 6.117379 3.363946 2.073313 45 H 3.467049 3.840517 6.736784 2.723479 2.044203 46 H 4.223233 4.648318 5.540791 2.597673 5.136548 47 H 3.519796 4.382470 6.628256 3.930017 5.937655 48 H 4.645536 3.479585 4.927682 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406963 6.369990 0.000000 9 N 9.054772 11.118584 7.617960 0.000000 10 C 1.321463 1.358149 5.684381 9.804885 0.000000 11 C 2.203912 1.321067 5.609529 11.213235 2.085665 12 C 2.427737 3.594304 3.341579 9.958145 3.464169 13 C 3.271242 4.338220 2.938146 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686649 15 C 5.701331 6.828676 3.158156 10.330159 6.702249 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970714 7.986569 2.304866 7.760595 7.291195 18 C 5.179646 7.298704 1.376074 6.856900 6.481156 19 C 8.123495 10.249062 6.472282 1.163106 8.961511 20 C 5.543226 7.773825 2.454793 5.390105 6.759356 21 C 6.428017 8.687581 3.724285 4.831489 7.607529 22 C 7.140826 9.393396 4.867667 3.508739 8.206809 23 C 7.074989 9.270478 5.075588 2.592414 8.036625 24 C 6.278095 8.416229 4.238682 3.510313 7.233341 25 C 5.461840 7.628920 2.857961 4.833288 6.554364 26 C 3.973123 4.237704 4.397291 11.261238 4.555879 27 C 4.306025 4.256419 5.162085 11.415144 4.607962 28 C 5.374669 4.788531 6.517170 12.725477 5.426386 29 C 6.075605 5.274465 7.189313 13.820897 6.123898 30 C 5.844861 5.255016 6.664906 13.702742 6.084061 31 C 4.863502 4.757729 5.332414 12.488344 5.351301 32 H 2.100195 2.150191 6.305852 9.492924 1.081520 33 H 3.231397 2.149503 6.096889 12.160643 3.145877 34 H 3.215207 4.952789 1.886205 8.089021 4.320768 35 H 5.083467 6.093352 3.317979 10.926396 6.121088 36 H 6.833176 8.878409 3.348575 7.721185 8.143061 37 H 6.789313 9.014137 4.065520 5.637404 8.000849 38 H 7.960759 10.200310 5.828468 3.488161 8.997996 39 H 6.553318 8.562993 4.881170 3.491554 7.378240 40 H 5.082737 7.125005 2.510178 5.649857 6.142175 41 H 4.087121 4.311842 4.908375 10.601510 4.392286 42 H 7.013998 5.981909 8.265830 14.819539 6.933737 43 H 6.649470 5.951439 7.426411 14.619588 6.870474 44 H 3.259907 3.972062 4.056101 10.893673 4.124779 45 H 2.518600 4.198820 2.740975 9.136074 3.755718 46 H 5.583564 6.837732 2.961508 9.584247 6.563034 47 H 6.612393 7.834058 3.474204 10.542279 7.678919 48 H 6.031910 6.810614 4.159309 11.274604 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410381 2.952540 2.505982 1.501771 2.481234 17 C 7.157768 4.731230 4.782359 3.914766 4.693077 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255330 8.881938 8.854906 8.891194 9.230868 20 C 7.302619 5.296236 5.227621 4.916969 5.465816 21 C 8.277784 6.320290 6.464047 6.130406 6.765717 22 C 9.145655 7.396421 7.525150 7.324776 7.873888 23 C 9.144788 7.595420 7.558363 7.516197 7.905335 24 C 8.270996 6.769350 6.535608 6.570654 6.833222 25 C 7.307382 5.578870 5.286460 5.210647 5.525594 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216907 4.365985 3.844299 4.425988 4.669974 31 C 3.567980 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451031 5.157887 6.590126 7.546891 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332342 2.655350 1.921439 2.481889 3.060530 35 H 4.873926 2.747860 2.170433 1.093238 2.158749 36 H 8.077255 5.684891 5.841258 4.953399 5.698798 37 H 8.520459 6.464981 6.754708 6.299430 7.054218 38 H 9.978305 8.251539 8.485355 8.259162 8.860080 39 H 8.524714 7.239021 6.883372 7.046534 7.167074 40 H 6.771585 5.112228 4.579745 4.582269 4.737705 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323755 6.092044 5.430716 6.189909 6.113292 43 H 4.887066 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451386 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217687 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430582 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976492 8.526249 12.819068 9.499193 30 C 5.863993 8.199380 7.934064 12.647956 9.046596 31 C 4.512832 6.827459 6.574170 11.411025 7.713873 32 H 6.739376 7.894306 6.994673 8.745348 7.059653 33 H 5.679146 7.568705 7.151864 11.172792 7.997379 34 H 2.424750 4.144300 3.120727 7.025996 3.715781 35 H 2.120861 4.271105 4.331742 9.782498 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834811 10.572075 43 H 6.508520 8.761321 8.637665 13.546557 9.826081 44 H 3.365426 5.085521 4.956765 9.801682 6.065376 45 H 2.553872 3.867063 3.481351 8.045470 4.411938 46 H 2.756371 4.800562 4.171947 8.521954 5.053757 47 H 2.703927 4.534196 4.422469 9.434045 5.598216 48 H 3.435145 5.727667 5.398547 10.192751 6.505009 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970779 9.003460 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997953 28 C 10.019379 10.912651 10.638099 9.406812 8.363927 29 C 10.783231 11.777602 11.630052 10.452840 9.326685 30 C 10.267803 11.365242 11.381502 10.296983 9.078120 31 C 8.911557 10.035389 10.113937 9.080413 7.826873 32 H 7.815013 8.242683 7.965927 7.218439 6.735265 33 H 9.003819 9.957521 10.011647 9.117108 8.071558 34 H 5.037907 5.927023 5.773603 4.665949 3.477672 35 H 6.797527 8.063912 8.384376 7.524870 6.151457 36 H 2.939961 4.261266 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317754 6.351718 42 H 11.861966 12.843976 12.667137 11.470245 10.367507 43 H 11.001601 12.151900 12.251217 11.212012 9.959659 44 H 7.011051 8.165879 8.486418 7.727036 6.498566 45 H 5.331005 6.429740 6.739303 6.040892 4.858997 46 H 6.418156 7.396987 7.259352 6.092504 4.865222 47 H 6.812557 7.961437 8.093349 7.110563 5.799019 48 H 7.820031 8.912543 8.891826 7.767231 6.490858 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434309 6.219948 7.009746 7.080827 33 H 3.016670 3.475639 3.844178 3.842942 3.421605 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760324 4.046647 5.007830 5.060249 4.100074 36 H 7.271950 8.292409 9.588923 10.018008 9.196483 37 H 8.273423 9.077523 10.450577 11.100068 10.459740 38 H 9.979010 10.546925 11.932369 12.768444 12.311778 39 H 8.082413 8.108518 9.392300 10.531090 10.517891 40 H 5.845044 6.076022 7.420156 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733362 3.969323 4.898439 4.950040 4.022316 45 H 3.452970 4.466229 5.684614 6.107064 5.411056 46 H 3.330422 3.686638 4.789011 5.494768 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665611 3.207452 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388416 0.000000 33 H 2.974849 4.161635 0.000000 34 H 4.429263 4.948040 4.905854 0.000000 35 H 2.820244 7.100361 4.729303 3.486571 0.000000 36 H 7.826254 8.696688 8.495367 5.183616 5.218130 37 H 9.080015 8.276627 9.182625 5.566849 6.814246 38 H 10.967350 8.990297 10.795838 6.949301 8.936974 39 H 9.379725 7.272087 9.393668 4.964587 8.061613 40 H 7.076911 6.391934 7.492112 2.708614 5.603833 41 H 3.371056 5.069977 4.050951 3.173844 4.530288 42 H 3.392062 7.770671 4.605269 6.933632 6.069756 43 H 2.137511 7.887325 3.957580 6.553600 4.570694 44 H 2.790851 5.162018 2.696431 3.638415 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051992 46 H 4.262058 7.297026 6.143964 2.625829 3.063587 47 H 4.436293 8.521726 6.748876 3.875791 2.519324 48 H 3.083327 7.767554 5.618460 3.725684 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325221 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303086 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738263 10.000986 7.256710 5.387812 42 H 11.086178 12.184612 13.839219 11.506473 9.451127 43 H 9.709744 11.110094 13.067578 11.484914 9.192088 44 H 5.972012 7.013476 8.967378 8.253099 6.073586 45 H 4.766367 5.423536 7.242266 6.626368 4.570986 46 H 5.816784 6.864190 8.428456 6.312113 3.970615 47 H 5.434134 7.013627 8.902079 7.516022 5.117380 48 H 6.732833 8.113101 9.909843 8.021469 5.636978 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946329 4.501832 0.000000 45 H 4.540991 7.162562 6.063694 1.773792 0.000000 46 H 3.524731 6.459287 6.096531 4.759945 4.396381 47 H 4.917936 6.929752 6.018901 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738106 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756597327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212713468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2400 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1092 304. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000279 -0.000003270 -0.000002102 2 9 -0.000000487 -0.000001519 -0.000000920 3 9 0.000002374 0.000003118 0.000001498 4 8 0.000000689 0.000000881 0.000000402 5 7 -0.000002140 0.000000775 0.000001104 6 7 -0.000002395 0.000001442 0.000001565 7 7 -0.000002983 0.000002380 0.000002311 8 7 0.000000450 -0.000001027 -0.000000813 9 7 -0.000000023 0.000001655 0.000001170 10 6 -0.000002904 0.000002423 0.000002374 11 6 -0.000002492 0.000001270 0.000001397 12 6 -0.000001461 -0.000000277 0.000000166 13 6 0.000000150 -0.000000125 -0.000000078 14 6 0.000000869 -0.000001268 -0.000001100 15 6 0.000002473 -0.000001113 -0.000001380 16 6 0.000000399 -0.000001759 -0.000001213 17 6 -0.000000450 -0.000002886 -0.000001794 18 6 -0.000000061 -0.000001584 -0.000001082 19 6 -0.000000283 0.000001272 0.000000565 20 6 -0.000000074 -0.000000899 -0.000000652 21 6 -0.000000845 -0.000001456 -0.000000623 22 6 -0.000000776 -0.000000809 -0.000000321 23 6 0.000000050 0.000000371 0.000000361 24 6 0.000000733 0.000000944 0.000000611 25 6 0.000000806 0.000000256 -0.000000011 26 6 0.000000649 0.000000343 0.000000069 27 6 0.000001303 0.000001537 0.000000731 28 6 0.000001698 0.000001979 0.000000836 29 6 0.000001309 0.000001230 0.000000517 30 6 0.000000589 0.000000045 -0.000000097 31 6 0.000000296 -0.000000366 -0.000000370 32 1 -0.000003193 0.000003186 0.000002940 33 1 -0.000002347 0.000000902 0.000001185 34 1 0.000000565 0.000000526 0.000000147 35 1 0.000000439 -0.000002033 -0.000001451 36 1 -0.000000861 -0.000003551 -0.000002163 37 1 -0.000001540 -0.000002334 -0.000001168 38 1 -0.000001517 -0.000001143 -0.000000421 39 1 0.000001341 0.000001898 0.000000893 40 1 0.000001365 0.000000671 0.000000097 41 1 0.000001628 0.000002136 0.000001035 42 1 0.000001616 0.000001596 0.000000663 43 1 0.000000303 -0.000000566 -0.000000445 44 1 -0.000001909 -0.000001062 -0.000000177 45 1 -0.000001819 -0.000000716 -0.000000039 46 1 0.000002939 -0.000000333 -0.000000947 47 1 0.000002963 -0.000001915 -0.000002016 48 1 0.000002845 -0.000000824 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000042 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= 5.91D-11 DEPred=-6.20D-12 R=-9.54D+00 Trust test=-9.54D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.49867863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 -0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.254140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979337 6.700015 2 9 0 -2.025395 10.793244 2.825098 3 9 0 2.451659 9.492839 0.044057 4 8 0 1.048678 8.394976 4.494279 5 7 0 1.086029 11.149279 5.102093 6 7 0 2.097043 10.862112 5.947820 7 7 0 2.723941 12.460353 4.473061 8 7 0 -0.528070 7.361690 6.474259 9 7 0 3.815125 4.275758 11.919165 10 6 0 3.051932 11.675309 5.531690 11 6 0 1.478436 12.094208 4.228374 12 6 0 -0.145744 10.401608 5.140512 13 6 0 -0.086173 9.166727 4.198457 14 6 0 -1.387628 8.317746 4.367630 15 6 0 -1.372946 7.095183 3.442901 16 6 0 -1.517967 7.870665 5.795372 17 6 0 -2.201400 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762378 19 6 0 3.017750 4.747224 11.215795 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088991 6.423665 10.051639 22 6 0 0.858275 5.861443 10.892575 23 6 0 2.036641 5.325516 10.352126 24 6 0 2.254672 5.360361 8.967738 25 6 0 1.298034 5.921818 8.135594 26 6 0 0.055862 9.646920 2.763070 27 6 0 1.196452 9.331172 2.025183 28 6 0 1.340227 9.811698 0.731400 29 6 0 0.380223 10.610014 0.125273 30 6 0 -0.763065 10.931692 0.851017 31 6 0 -0.904335 10.449556 2.143189 32 1 0 4.018664 11.706864 6.015549 33 1 0 0.832323 12.479269 3.452381 34 1 0 0.863561 7.954281 5.347328 35 1 0 -2.244386 8.950303 4.120633 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985548 6.858354 10.482486 38 1 0 0.698614 5.841789 11.965729 39 1 0 3.168229 4.945600 8.554081 40 1 0 1.458420 5.944605 7.063059 41 1 0 1.968569 8.716723 2.471408 42 1 0 0.527752 10.969053 -0.887543 43 1 0 -1.546210 11.552202 0.428219 44 1 0 -0.971797 11.058753 4.865908 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491644 6.482801 3.646401 47 1 0 -2.267374 6.486090 3.597066 48 1 0 -1.343696 7.408182 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886206 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409651 3.872006 5.494767 2.820818 0.000000 6 N 5.900392 5.172102 6.070839 3.049363 1.349025 7 N 7.599726 5.296341 5.338197 4.397072 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042054 8.930293 10.058117 10 C 7.183446 5.820905 5.936129 3.981185 2.079912 11 C 6.562102 3.992308 5.022230 3.733592 1.345459 12 C 4.052535 3.007925 5.791909 2.422979 1.441441 13 C 4.016766 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744945 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197795 7.174051 2.924964 4.243906 17 C 1.715453 6.296615 9.523714 4.946850 5.864758 18 C 2.542175 6.307132 8.760775 4.033853 5.280177 19 C 8.185551 11.506150 12.151093 7.896969 9.060640 20 C 3.980607 7.581422 9.433486 4.692539 5.971663 21 C 4.701471 8.664051 10.771556 6.005381 6.943349 22 C 6.076017 9.885465 11.550595 6.884275 7.844919 23 C 6.760733 10.151470 11.126325 6.686706 7.898273 24 C 6.290508 9.250255 9.836070 5.538515 7.058364 25 C 4.973173 7.935827 8.919418 4.408840 6.047596 26 C 5.252983 2.376876 3.627205 2.355871 2.964685 27 C 6.423210 3.627370 2.350859 2.644756 3.575623 28 C 7.601593 4.083432 1.345136 4.031297 4.577849 29 C 7.845135 3.620721 2.354894 4.943828 5.055463 30 C 6.921914 2.347262 3.613300 4.794862 4.640921 31 C 5.589404 1.356428 4.072390 3.682822 3.634044 32 H 7.972927 6.895240 6.558668 4.701455 3.121802 33 H 6.741816 3.376791 4.812243 4.220640 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263361 6.242247 3.360396 4.109796 36 H 2.452020 7.208236 10.603323 6.008391 6.783319 37 H 4.427793 8.671807 11.301137 6.508295 7.186939 38 H 6.778389 10.746547 12.590854 7.903409 8.684989 39 H 7.116042 9.694840 9.675296 5.733471 7.398473 40 H 4.910522 7.321652 7.927350 3.573631 5.574288 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884020 4.509231 2.597788 5.988425 6.018297 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116296 2.312027 6.117384 3.363946 2.073313 45 H 3.467063 3.840518 6.736786 2.723478 2.044203 46 H 4.223228 4.648317 5.540779 2.597673 5.136546 47 H 3.519784 4.382473 6.628248 3.930017 5.937655 48 H 4.645530 3.479585 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406962 6.369987 0.000000 9 N 9.054768 11.118576 7.617961 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609526 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958145 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594969 5.837578 2.467948 10.021576 5.686648 15 C 5.701333 6.828671 3.158159 10.330164 6.702248 16 C 4.694710 6.388077 1.303779 8.880657 5.952212 17 C 5.970725 7.986581 2.304866 7.760596 7.291206 18 C 5.179651 7.298708 1.376074 6.856900 6.481161 19 C 8.123492 10.249056 6.472282 1.163106 8.961505 20 C 5.543229 7.773827 2.454793 5.390106 6.759358 21 C 6.428054 8.687619 3.724289 4.831488 7.607568 22 C 7.140857 9.393428 4.867670 3.508739 8.206842 23 C 7.074988 9.270474 5.075589 2.592414 8.036621 24 C 6.278059 8.416188 4.238680 3.510313 7.233299 25 C 5.461802 7.628879 2.857958 4.833288 6.554321 26 C 3.973128 4.237702 4.397291 11.261239 4.555881 27 C 4.306034 4.256418 5.162084 11.415146 4.607969 28 C 5.374680 4.788534 6.517169 12.725480 5.426395 29 C 6.075614 5.274469 7.189313 13.820899 6.123906 30 C 5.844867 5.255018 6.664907 13.702744 6.084067 31 C 4.863506 4.757729 5.332415 12.488346 5.351304 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096886 12.160638 3.145877 34 H 3.215207 4.952781 1.886205 8.089023 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833189 8.878424 3.348575 7.721188 8.143075 37 H 6.789377 9.014205 4.065528 5.637402 8.000917 38 H 7.960809 10.200364 5.828473 3.488160 8.998051 39 H 6.553255 8.562921 4.881166 3.491555 7.378167 40 H 5.082664 7.124928 2.510171 5.649856 6.142095 41 H 4.087132 4.311840 4.908374 10.601512 4.392293 42 H 7.014008 5.981914 8.265830 14.819541 6.933746 43 H 6.649475 5.951443 7.426412 14.619589 6.870479 44 H 3.259905 3.972064 4.056101 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136072 3.755716 46 H 5.583565 6.837725 2.961512 9.584254 6.563032 47 H 6.612394 7.834054 3.474204 10.542281 7.678918 48 H 6.031914 6.810611 4.159312 11.274610 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157780 4.731241 4.782363 3.914766 4.693072 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255326 8.881937 8.854907 8.891195 9.230872 20 C 7.302621 5.296240 5.227623 4.916970 5.465818 21 C 8.277819 6.320317 6.464065 6.130412 6.765714 22 C 9.145684 7.396444 7.525165 7.324781 7.873887 23 C 9.144786 7.595422 7.558365 7.516199 7.905339 24 C 8.270962 6.769329 6.535596 6.570652 6.833230 25 C 7.307346 5.578846 5.286446 5.210644 5.525603 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700319 29 C 4.499371 5.047048 4.346427 5.135892 5.141429 30 C 4.216908 4.365987 3.844300 4.425987 4.669970 31 C 3.567979 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818219 34 H 4.332335 2.655349 1.921439 2.481888 3.060531 35 H 4.873925 2.747860 2.170432 1.093238 2.158749 36 H 8.077271 5.684903 5.841263 4.953399 5.698792 37 H 8.520522 6.465029 6.754737 6.299441 7.054212 38 H 9.978353 8.251574 8.485377 8.259169 8.860076 39 H 8.524654 7.238984 6.883350 7.046529 7.167087 40 H 6.771518 5.112182 4.579714 4.582262 4.737721 41 H 3.838563 3.799115 2.721611 3.875423 3.839129 42 H 5.323756 6.092047 5.430716 6.189907 6.113286 43 H 4.887068 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181998 2.749841 4.184983 46 H 5.975600 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768967 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718162 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315171 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577019 8.976494 8.526250 12.819069 9.499195 30 C 5.863993 8.199384 7.934067 12.647958 9.046599 31 C 4.512834 6.827464 6.574173 11.411026 7.713876 32 H 6.739376 7.894316 6.994676 8.745340 7.059654 33 H 5.679146 7.568718 7.151869 11.172788 7.997382 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611385 2.941647 37 H 4.824653 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409189 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048100 9.606400 13.834813 10.572077 43 H 6.508521 8.761325 8.637668 13.546559 9.826084 44 H 3.365429 5.085531 4.956771 9.801681 6.065379 45 H 2.553875 3.867076 3.481358 8.045468 4.411942 46 H 2.756372 4.800559 4.171948 8.521960 5.053760 47 H 2.703925 4.534186 4.422465 9.434046 5.598214 48 H 3.435145 5.727663 5.398547 10.192757 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970795 9.003474 8.954987 7.855397 6.654576 27 C 8.633073 9.528066 9.278426 8.067605 6.997939 28 C 10.019395 10.912666 10.638101 9.406799 8.363912 29 C 10.783247 11.777617 11.630054 10.452828 9.326672 30 C 10.267820 11.365257 11.381504 10.296972 9.078108 31 C 8.911574 10.035404 10.113939 9.080402 7.826861 32 H 7.815052 8.242718 7.965922 7.218392 6.735219 33 H 9.003852 9.957549 10.011645 9.117076 8.071526 34 H 5.037923 5.927036 5.773606 4.665938 3.477657 35 H 6.797533 8.063917 8.384377 7.524867 6.151453 36 H 2.939955 4.261262 5.278523 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317741 6.351702 42 H 11.861982 12.843991 12.667139 11.470233 10.367493 43 H 11.001617 12.151915 12.251219 11.212002 9.959648 44 H 7.011076 8.165899 8.486418 7.727016 6.498545 45 H 5.331034 6.429763 6.739303 6.040869 4.858971 46 H 6.418154 7.396987 7.259359 6.092516 4.865235 47 H 6.812544 7.961427 8.093350 7.110576 5.799033 48 H 7.820030 8.912544 8.891831 7.767239 6.490866 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434318 6.219960 7.009756 7.080834 33 H 3.016661 3.475629 3.844170 3.842936 3.421601 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060248 4.100074 36 H 7.271954 8.292411 9.588924 10.018010 9.196487 37 H 8.273452 9.077551 10.450605 11.100096 10.459769 38 H 9.979032 10.546947 11.932392 12.768467 12.311801 39 H 8.082391 8.108493 9.392275 10.531067 10.517869 40 H 5.845015 6.075991 7.420126 8.429794 8.270157 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733365 3.969327 4.898444 4.950045 4.022321 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330418 3.686629 4.789001 5.494759 5.261224 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207448 3.968767 4.287152 3.890903 31 32 33 34 35 31 C 0.000000 32 H 6.388420 0.000000 33 H 2.974844 4.161635 0.000000 34 H 4.429262 4.948037 4.905845 0.000000 35 H 2.820245 7.100361 4.729302 3.486570 0.000000 36 H 7.826259 8.696701 8.495383 5.183620 5.218129 37 H 9.080044 8.276697 9.182685 5.566875 6.814256 38 H 10.967372 8.990355 10.795884 6.949320 8.936981 39 H 9.379704 7.272006 9.393613 4.964566 8.061607 40 H 7.076886 6.391850 7.492051 2.708576 5.603825 41 H 3.371056 5.069987 4.050940 3.173843 4.530286 42 H 3.392062 7.770683 4.605264 6.933631 6.069755 43 H 2.137511 7.887331 3.957579 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549038 3.051991 46 H 4.262054 7.297025 6.143953 2.625831 3.063587 47 H 4.436293 8.521726 6.748870 3.875791 2.519325 48 H 3.083325 7.767557 5.618451 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001008 7.256684 5.387778 42 H 11.086179 12.184641 13.839242 11.506449 9.451100 43 H 9.709748 11.110123 13.067601 11.484892 9.192064 44 H 5.972023 7.013522 8.967410 8.253065 6.073544 45 H 4.766381 5.423588 7.242301 6.626329 4.570937 46 H 5.816780 6.864185 8.428454 6.312130 3.970637 47 H 5.434121 7.013606 8.902063 7.516042 5.117407 48 H 6.732827 8.113099 9.909842 8.021481 5.636991 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456960 5.946334 4.501836 0.000000 45 H 4.540992 7.162564 6.063696 1.773791 0.000000 46 H 3.524722 6.459278 6.096526 4.759946 4.396381 47 H 4.917930 6.929747 6.018900 4.919118 4.841877 48 H 3.562172 5.192644 4.591943 4.423301 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754221967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210338237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000026 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1645 1452. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3027 2458. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000206 -0.000003309 -0.000002143 2 9 -0.000000420 -0.000001552 -0.000000905 3 9 0.000002387 0.000003128 0.000001474 4 8 0.000000688 0.000000828 0.000000355 5 7 -0.000002165 0.000000673 0.000000963 6 7 -0.000002393 0.000001542 0.000001572 7 7 -0.000002861 0.000002360 0.000002350 8 7 0.000000443 -0.000000975 -0.000000764 9 7 -0.000000121 0.000001737 0.000001076 10 6 -0.000002875 0.000002441 0.000002299 11 6 -0.000002446 0.000001372 0.000001654 12 6 -0.000001568 -0.000000511 0.000000107 13 6 0.000000283 -0.000000012 -0.000000135 14 6 0.000000786 -0.000001399 -0.000001041 15 6 0.000002552 -0.000001030 -0.000001284 16 6 0.000000388 -0.000001714 -0.000001288 17 6 -0.000000560 -0.000002824 -0.000001796 18 6 -0.000000034 -0.000001624 -0.000001131 19 6 0.000000153 0.000000976 0.000000947 20 6 -0.000000034 -0.000000959 -0.000000476 21 6 -0.000000916 -0.000001355 -0.000000800 22 6 -0.000000871 -0.000000731 -0.000000284 23 6 -0.000000173 0.000000500 0.000000291 24 6 0.000000749 0.000000940 0.000000332 25 6 0.000000712 0.000000247 -0.000000029 26 6 0.000000530 0.000000391 0.000000123 27 6 0.000001391 0.000001562 0.000000648 28 6 0.000001672 0.000001942 0.000000972 29 6 0.000001321 0.000001264 0.000000474 30 6 0.000000640 0.000000037 -0.000000158 31 6 0.000000214 -0.000000372 -0.000000227 32 1 -0.000003216 0.000003206 0.000002903 33 1 -0.000002394 0.000000894 0.000001149 34 1 0.000000588 0.000000478 0.000000271 35 1 0.000000390 -0.000002004 -0.000001460 36 1 -0.000000784 -0.000003575 -0.000002162 37 1 -0.000001505 -0.000002292 -0.000001178 38 1 -0.000001486 -0.000001122 -0.000000352 39 1 0.000001378 0.000001827 0.000000900 40 1 0.000001342 0.000000649 0.000000082 41 1 0.000001617 0.000002147 0.000001016 42 1 0.000001605 0.000001599 0.000000671 43 1 0.000000294 -0.000000565 -0.000000458 44 1 -0.000001943 -0.000001008 -0.000000290 45 1 -0.000001834 -0.000000702 -0.000000001 46 1 0.000002901 -0.000000339 -0.000000967 47 1 0.000002933 -0.000001946 -0.000002031 48 1 0.000002846 -0.000000825 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001480 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 0.000000039 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -5.82D-11 DEPred=-1.25D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.90073336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 -0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 -0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 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2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 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2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 -0.00000 -0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 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0.03111 D103 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.054355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979336 6.700013 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451670 9.492857 0.044065 4 8 0 1.048678 8.394974 4.494279 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097037 10.862110 5.947821 7 7 0 2.723928 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275756 11.919163 10 6 0 3.051923 11.675313 5.531695 11 6 0 1.478424 12.094215 4.228384 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442898 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295548 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088971 6.423703 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036641 5.325515 10.352124 24 6 0 2.254653 5.360321 8.967732 25 6 0 1.298016 5.921779 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340235 9.811709 0.731406 29 6 0 0.380229 10.610022 0.125277 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143189 32 1 0 4.018655 11.706868 6.015553 33 1 0 0.832308 12.479279 3.452395 34 1 0 0.863561 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739349 7.102439 8.975452 37 1 0 -0.985512 6.858424 10.482488 38 1 0 0.698648 5.841857 11.965733 39 1 0 3.168196 4.945530 8.554071 40 1 0 1.458387 5.944538 7.063049 41 1 0 1.968576 8.716732 2.471412 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552201 0.428220 44 1 0 -0.971803 11.058746 4.865904 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267368 6.486082 3.597058 48 1 0 -1.343686 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409642 3.872007 5.494762 2.820820 0.000000 6 N 5.900385 5.172102 6.070828 3.049361 1.349025 7 N 7.599717 5.296343 5.338194 4.397079 2.190286 8 N 2.553981 5.228183 7.400546 2.733885 4.339813 9 N 9.345938 12.621066 13.042051 8.930290 10.058116 10 C 7.183438 5.820905 5.936119 3.981186 2.079912 11 C 6.562093 3.992310 5.022231 3.733600 1.345459 12 C 4.052527 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744950 3.805656 5.650537 2.942637 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760774 4.033850 5.280171 19 C 8.185550 11.506147 12.151090 7.896967 9.060639 20 C 3.980606 7.581418 9.433486 4.692536 5.971658 21 C 4.701471 8.664035 10.771542 6.005365 6.943316 22 C 6.076017 9.885451 11.550582 6.884261 7.844891 23 C 6.760732 10.151467 11.126323 6.686703 7.898270 24 C 6.290505 9.250264 9.836081 5.538526 7.058388 25 C 4.973171 7.935836 8.919431 4.408854 6.047623 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423210 3.627370 2.350859 2.644757 3.575619 28 C 7.601593 4.083432 1.345136 4.031297 4.577844 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972920 6.895240 6.558655 4.701455 3.121802 33 H 6.741806 3.376794 4.812251 4.220650 2.134195 34 H 4.089754 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671780 11.301112 6.508269 7.186883 38 H 6.778390 10.746527 12.590832 7.903389 8.684946 39 H 7.116039 9.694857 9.675319 5.733492 7.398518 40 H 4.910517 7.321672 7.927377 3.573664 5.574343 41 H 6.562864 4.515395 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597788 5.988426 6.018292 43 H 7.362231 2.559426 4.513481 5.764925 5.379229 44 H 4.116288 2.312026 6.117378 3.363946 2.073313 45 H 3.467052 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648318 5.540790 2.597673 5.136548 47 H 3.519793 4.382470 6.628255 3.930017 5.937655 48 H 4.645535 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369988 0.000000 9 N 9.054767 11.118578 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804879 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341578 9.958144 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837580 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158157 10.330161 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970715 7.986571 2.304866 7.760596 7.291196 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123490 10.249057 6.472282 1.163106 8.961505 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206808 23 C 7.074985 9.270473 5.075588 2.592414 8.036620 24 C 6.278087 8.416221 4.238682 3.510313 7.233333 25 C 5.461833 7.628913 2.857961 4.833288 6.554356 26 C 3.973124 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162084 11.415143 4.607963 28 C 5.374670 4.788532 6.517169 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255017 6.664906 13.702741 6.084063 31 C 4.863503 4.757730 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305850 9.492916 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952787 1.886204 8.089020 4.320766 35 H 5.083466 6.093352 3.317979 10.926396 6.121088 36 H 6.833178 8.878411 3.348575 7.721185 8.143063 37 H 6.789316 9.014141 4.065521 5.637404 8.000852 38 H 7.960760 10.200312 5.828469 3.488161 8.997997 39 H 6.553308 8.562981 4.881170 3.491554 7.378228 40 H 5.082727 7.124995 2.510177 5.649857 6.142164 41 H 4.087122 4.311841 4.908375 10.601509 4.392286 42 H 7.014000 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893672 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584249 6.563033 47 H 6.612393 7.834058 3.474205 10.542281 7.678919 48 H 6.031910 6.810614 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731232 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228258 3.662574 4.347081 19 C 10.255326 8.881936 8.854905 8.891194 9.230869 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277786 6.320291 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270990 6.769347 6.535606 6.570654 6.833224 25 C 7.307376 5.578867 5.286459 5.210646 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545131 3.557046 2.528891 3.632022 3.689365 28 C 4.178252 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520464 6.464984 6.754710 6.299431 7.054218 38 H 9.978307 8.251542 8.485357 8.259163 8.860080 39 H 8.524705 7.239016 6.883370 7.046534 7.167077 40 H 6.771577 5.112223 4.579742 4.582268 4.737708 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383621 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500882 3.717198 1.402932 22 C 5.972014 4.410614 3.771937 2.451385 2.424003 23 C 6.314825 5.206280 4.264503 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894307 6.994671 8.745341 7.059650 33 H 5.679146 7.568708 7.151864 11.172789 7.997378 34 H 2.424750 4.144300 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242679 9.660330 6.848277 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761322 8.637666 13.546556 9.826081 44 H 3.365427 5.085524 4.956766 9.801681 6.065376 45 H 2.553872 3.867065 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534195 4.422470 9.434046 5.598217 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855407 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638098 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326683 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815013 8.242682 7.965921 7.218429 6.735256 33 H 9.003820 9.957522 10.011644 9.117103 8.071553 34 H 5.037908 5.927023 5.773602 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289149 4.289482 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182379 8.961094 8.579662 7.317752 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486417 7.727034 6.498564 45 H 5.331007 6.429741 6.739302 6.040889 4.858994 46 H 6.418156 7.396987 7.259354 6.092506 4.865224 47 H 6.812557 7.961438 8.093351 7.110566 5.799022 48 H 7.820031 8.912543 8.891827 7.767232 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009748 7.080829 33 H 3.016670 3.475638 3.844177 3.842942 3.421606 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273425 9.077525 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969323 4.898439 4.950039 4.022316 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010465 4.750099 5.682126 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974850 4.161635 0.000000 34 H 4.429263 4.948038 4.905852 0.000000 35 H 2.820245 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696689 8.495370 5.183616 5.218130 37 H 9.080017 8.276630 9.182630 5.566851 6.814246 38 H 10.967351 8.990298 10.795840 6.949302 8.936974 39 H 9.379722 7.272074 9.393660 4.964585 8.061613 40 H 7.076909 6.391922 7.492105 2.708610 5.603832 41 H 3.371056 5.069978 4.050949 3.173844 4.530288 42 H 3.392062 7.770673 4.605269 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093714 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625830 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083327 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755945 4.301208 4.962263 2.478833 0.000000 41 H 8.189813 8.738265 10.000988 7.256707 5.387808 42 H 11.086178 12.184614 13.839220 11.506470 9.451124 43 H 9.709745 11.110096 13.067579 11.484911 9.192086 44 H 5.972016 7.013480 8.967380 8.253095 6.073581 45 H 4.766369 5.423540 7.242268 6.626363 4.570981 46 H 5.816782 6.864190 8.428457 6.312116 3.970618 47 H 5.434132 7.013626 8.902079 7.516026 5.117384 48 H 6.732832 8.113101 9.909843 8.021472 5.636980 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929752 6.018900 4.919117 4.841878 48 H 3.562175 5.192650 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756718746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212834910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2837 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2344 1310. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000391 -0.000003237 -0.000002107 2 9 -0.000000507 -0.000001512 -0.000000911 3 9 0.000002392 0.000003114 0.000001488 4 8 0.000000654 0.000000877 0.000000447 5 7 -0.000001961 0.000000746 0.000001232 6 7 -0.000002552 0.000001501 0.000001402 7 7 -0.000002882 0.000002500 0.000002245 8 7 0.000000337 -0.000001022 -0.000000734 9 7 -0.000000067 0.000001679 0.000001131 10 6 -0.000002921 0.000002310 0.000002495 11 6 -0.000002712 0.000001142 0.000001400 12 6 -0.000001386 -0.000000171 0.000000191 13 6 0.000000131 -0.000000152 -0.000000101 14 6 0.000000875 -0.000001234 -0.000001151 15 6 0.000002470 -0.000001116 -0.000001389 16 6 0.000000580 -0.000001834 -0.000001139 17 6 -0.000000409 -0.000002909 -0.000001742 18 6 0.000000047 -0.000001562 -0.000001254 19 6 -0.000000082 0.000001158 0.000000747 20 6 -0.000000090 -0.000000904 -0.000000647 21 6 -0.000000866 -0.000001438 -0.000000686 22 6 -0.000000896 -0.000000756 -0.000000275 23 6 0.000000006 0.000000397 0.000000288 24 6 0.000000734 0.000000958 0.000000490 25 6 0.000000732 0.000000298 -0.000000034 26 6 0.000000649 0.000000341 0.000000056 27 6 0.000001258 0.000001541 0.000000772 28 6 0.000001703 0.000001974 0.000000838 29 6 0.000001304 0.000001239 0.000000508 30 6 0.000000554 0.000000050 -0.000000060 31 6 0.000000374 -0.000000410 -0.000000399 32 1 -0.000003155 0.000003200 0.000002945 33 1 -0.000002326 0.000000921 0.000001179 34 1 0.000000580 0.000000537 0.000000105 35 1 0.000000436 -0.000002037 -0.000001450 36 1 -0.000000882 -0.000003551 -0.000002151 37 1 -0.000001528 -0.000002342 -0.000001160 38 1 -0.000001504 -0.000001149 -0.000000382 39 1 0.000001369 0.000001878 0.000000898 40 1 0.000001370 0.000000661 0.000000135 41 1 0.000001627 0.000002140 0.000001026 42 1 0.000001622 0.000001599 0.000000651 43 1 0.000000302 -0.000000563 -0.000000449 44 1 -0.000001905 -0.000001082 -0.000000160 45 1 -0.000001824 -0.000000708 -0.000000077 46 1 0.000002937 -0.000000329 -0.000000946 47 1 0.000002963 -0.000001915 -0.000002015 48 1 0.000002844 -0.000000827 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001481 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 0.000000045 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= 5.82D-11 DEPred=-1.05D-11 R=-5.52D+00 Trust test=-5.52D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.47948998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 -0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 -0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 -0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 -0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 -0.00000 -0.00000 1.85307 A3 1.91562 0.00000 0.00000 0.00000 0.00000 1.91562 A4 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A5 2.25341 -0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 -0.00000 -0.00000 1.78558 A7 1.78427 -0.00000 0.00000 0.00000 0.00000 1.78427 A8 1.96198 -0.00000 0.00000 0.00000 0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 -0.00000 -0.00000 2.12114 A11 2.15044 0.00000 0.00000 0.00000 0.00000 2.15044 A12 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A13 2.14380 0.00000 0.00000 0.00000 0.00000 2.14380 A14 2.21169 -0.00000 0.00000 -0.00000 -0.00000 2.21169 A15 1.94248 -0.00000 0.00000 -0.00000 -0.00000 1.94248 A16 1.90495 0.00000 0.00000 0.00000 0.00000 1.90496 A17 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A18 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A19 1.91805 0.00000 0.00000 -0.00000 -0.00000 1.91805 A20 1.89841 -0.00000 0.00000 -0.00000 -0.00000 1.89841 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.93015 -0.00000 0.00000 0.00000 0.00000 1.93015 A23 1.87241 -0.00000 0.00000 -0.00000 -0.00000 1.87241 A24 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A25 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A26 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A27 1.93896 -0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A29 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A30 1.91442 -0.00000 0.00000 -0.00000 -0.00000 1.91442 A31 1.90993 0.00000 0.00000 -0.00000 -0.00000 1.90993 A32 1.89550 -0.00000 0.00000 -0.00000 -0.00000 1.89550 A33 1.92033 -0.00000 0.00000 -0.00000 -0.00000 1.92033 A34 1.92996 -0.00000 0.00000 -0.00000 -0.00000 1.92996 A35 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A36 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A37 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A38 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A39 1.98170 0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 -0.00000 0.00000 -0.00000 -0.00000 2.15387 A41 2.14762 0.00000 0.00000 0.00000 0.00000 2.14762 A42 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A43 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10899 A44 2.24732 0.00000 0.00000 0.00000 0.00000 2.24732 A45 1.99043 0.00000 0.00000 -0.00000 -0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 -0.00000 0.00000 0.00000 0.00000 2.20912 A48 2.11596 0.00000 0.00000 0.00000 0.00000 2.11596 A49 2.08937 0.00000 0.00000 0.00000 0.00000 2.08937 A50 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A51 2.10713 0.00000 0.00000 0.00000 0.00000 2.10713 A52 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A53 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A54 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A55 2.10235 0.00000 0.00000 -0.00000 -0.00000 2.10235 A56 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A57 2.09252 -0.00000 0.00000 -0.00000 -0.00000 2.09252 A58 2.09441 0.00000 0.00000 0.00000 0.00000 2.09441 A59 2.09625 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A60 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A61 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A62 2.10221 -0.00000 0.00000 -0.00000 -0.00000 2.10221 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A65 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A66 2.09954 -0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 0.00000 0.00000 0.00000 0.00000 2.13694 A68 2.04604 -0.00000 0.00000 -0.00000 -0.00000 2.04604 A69 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A70 2.08693 -0.00000 0.00000 -0.00000 -0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 -0.00000 -0.00000 2.07140 A73 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A74 2.13496 -0.00000 0.00000 -0.00000 -0.00000 2.13496 A75 2.06392 -0.00000 0.00000 0.00000 0.00000 2.06392 A76 2.09915 -0.00000 0.00000 -0.00000 -0.00000 2.09915 A77 2.12011 0.00000 0.00000 0.00000 0.00000 2.12011 A78 2.08209 -0.00000 0.00000 -0.00000 -0.00000 2.08209 A79 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A82 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 A83 2.14539 0.00000 0.00000 0.00000 0.00000 2.14539 A84 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 A85 3.14285 0.00000 0.00000 0.00000 0.00000 3.14286 D1 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00040 D2 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D3 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D4 -3.10886 0.00000 0.00000 -0.00000 -0.00000 -3.10886 D5 1.26416 0.00000 0.00000 0.00000 0.00000 1.26416 D6 -0.84791 -0.00000 0.00000 0.00000 0.00000 -0.84791 D7 -2.95408 0.00000 0.00000 0.00000 0.00000 -2.95408 D8 0.00918 0.00000 0.00000 0.00000 0.00000 0.00918 D9 3.05968 0.00000 0.00000 -0.00000 -0.00000 3.05968 D10 -0.01108 -0.00000 0.00000 -0.00000 -0.00000 -0.01108 D11 3.13733 -0.00000 0.00000 0.00000 0.00000 3.13733 D12 -3.05189 -0.00000 0.00000 0.00000 0.00000 -3.05189 D13 0.09652 0.00000 0.00000 0.00000 0.00000 0.09652 D14 -1.56541 0.00000 0.00000 -0.00001 -0.00001 -1.56541 D15 2.57799 -0.00000 0.00000 -0.00001 -0.00001 2.57799 D16 0.52831 -0.00000 0.00000 -0.00001 -0.00001 0.52830 D17 1.46563 -0.00000 0.00000 -0.00001 -0.00001 1.46562 D18 -0.67416 -0.00000 0.00000 -0.00001 -0.00001 -0.67417 D19 -2.72384 -0.00000 0.00000 -0.00001 -0.00001 -2.72386 D20 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D21 3.12920 -0.00000 0.00000 -0.00000 -0.00000 3.12920 D22 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D23 -3.13537 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D24 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D25 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D28 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D29 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0.03111 -0.00000 0.00000 -0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.156846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995937 7.979334 6.700014 2 9 0 -2.025395 10.793245 2.825098 3 9 0 2.451657 9.492838 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086030 11.149277 5.102094 6 7 0 2.097043 10.862109 5.947822 7 7 0 2.723945 12.460349 4.473063 8 7 0 -0.528070 7.361691 6.474258 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051933 11.675304 5.531693 11 6 0 1.478439 12.094206 4.228376 12 6 0 -0.145744 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198456 14 6 0 -1.387629 8.317746 4.367630 15 6 0 -1.372947 7.095184 3.442901 16 6 0 -1.517968 7.870665 5.795372 17 6 0 -2.201400 7.295543 8.057924 18 6 0 -0.887283 7.037198 7.762377 19 6 0 3.017752 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663744 21 6 0 -0.088992 6.423664 10.051638 22 6 0 0.858274 5.861443 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254674 5.360365 8.967739 25 6 0 1.298036 5.921821 8.135594 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811698 0.731400 29 6 0 0.380222 10.610014 0.125273 30 6 0 -0.763066 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018665 11.706858 6.015553 33 1 0 0.832328 12.479268 3.452382 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950304 4.120634 36 1 0 -2.739355 7.102430 8.975450 37 1 0 -0.985549 6.858351 10.482485 38 1 0 0.698612 5.841788 11.965729 39 1 0 3.168232 4.945606 8.554082 40 1 0 1.458422 5.944609 7.063059 41 1 0 1.968568 8.716722 2.471407 42 1 0 0.527751 10.969053 -0.887543 43 1 0 -1.546211 11.552203 0.428219 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284875 10.075116 6.172403 46 1 0 -0.491646 6.482801 3.646399 47 1 0 -2.267376 6.486091 3.597065 48 1 0 -1.343698 7.408183 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886207 0.000000 3 F 8.733198 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409653 3.872008 5.494768 2.820817 0.000000 6 N 5.900393 5.172103 6.070841 3.049362 1.349025 7 N 7.599727 5.296344 5.338199 4.397071 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339811 9 N 9.345939 12.621068 13.042054 8.930293 10.058113 10 C 7.183447 5.820907 5.936131 3.981183 2.079912 11 C 6.562104 3.992311 5.022230 3.733591 1.345459 12 C 4.052537 3.007925 5.791909 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985673 5.900360 2.440818 3.830926 15 C 3.744944 3.805657 5.650530 2.942638 5.023461 16 C 1.736255 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296616 9.523714 4.946850 5.864759 18 C 2.542175 6.307132 8.760774 4.033853 5.280176 19 C 8.185551 11.506149 12.151093 7.896970 9.060636 20 C 3.980607 7.581422 9.433486 4.692538 5.971660 21 C 4.701471 8.664051 10.771556 6.005382 6.943347 22 C 6.076016 9.885465 11.550596 6.884275 7.844917 23 C 6.760733 10.151470 11.126325 6.686706 7.898269 24 C 6.290508 9.250255 9.836069 5.538515 7.058359 25 C 4.973174 7.935827 8.919417 4.408839 6.047592 26 C 5.252984 2.376875 3.627205 2.355871 2.964686 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577850 29 C 7.845136 3.620721 2.354894 4.943828 5.055465 30 C 6.921915 2.347262 3.613300 4.794861 4.640922 31 C 5.589405 1.356428 4.072390 3.682822 3.634045 32 H 7.972927 6.895242 6.558671 4.701454 3.121802 33 H 6.741819 3.376794 4.812243 4.220639 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242248 3.360396 4.109796 36 H 2.452020 7.208237 10.603323 6.008391 6.783320 37 H 4.427793 8.671808 11.301137 6.508296 7.186939 38 H 6.778389 10.746547 12.590854 7.903410 8.684987 39 H 7.116042 9.694839 9.675295 5.733470 7.398467 40 H 4.910522 7.321651 7.927348 3.573629 5.574283 41 H 6.562863 4.515394 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597789 5.988425 6.018299 43 H 7.362235 2.559426 4.513481 5.764925 5.379233 44 H 4.116300 2.312027 6.117383 3.363946 2.073313 45 H 3.467064 3.840517 6.736787 2.723478 2.044203 46 H 4.223227 4.648317 5.540779 2.597673 5.136546 47 H 3.519782 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406958 6.369984 0.000000 9 N 9.054762 11.118569 7.617961 0.000000 10 C 1.321463 1.358149 5.684374 9.804870 0.000000 11 C 2.203912 1.321067 5.609524 11.213225 2.085665 12 C 2.427736 3.594303 3.341579 9.958144 3.464169 13 C 3.271244 4.338216 2.938146 9.937356 4.232989 14 C 4.594968 5.837578 2.467948 10.021577 5.686647 15 C 5.701332 6.828671 3.158160 10.330166 6.702248 16 C 4.694708 6.388077 1.303779 8.880657 5.952210 17 C 5.970724 7.986581 2.304866 7.760597 7.291205 18 C 5.179648 7.298706 1.376074 6.856901 6.481157 19 C 8.123486 10.249049 6.472283 1.163106 8.961497 20 C 5.543225 7.773823 2.454793 5.390106 6.759353 21 C 6.428051 8.687616 3.724289 4.831489 7.607564 22 C 7.140854 9.393424 4.867670 3.508739 8.206837 23 C 7.074982 9.270467 5.075589 2.592414 8.036614 24 C 6.278052 8.416180 4.238680 3.510313 7.233290 25 C 5.461795 7.628873 2.857958 4.833288 6.554314 26 C 3.973129 4.237704 4.397291 11.261239 4.555883 27 C 4.306035 4.256419 5.162084 11.415146 4.607970 28 C 5.374681 4.788536 6.517169 12.725480 5.426398 29 C 6.075616 5.274473 7.189313 13.820899 6.123910 30 C 5.844869 5.255022 6.664907 13.702744 6.084070 31 C 4.863507 4.757732 5.332415 12.488346 5.351306 32 H 2.100195 2.150191 6.305845 9.492905 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215204 4.952779 1.886205 8.089023 4.320762 35 H 5.083466 6.093352 3.317979 10.926397 6.121088 36 H 6.833188 8.878425 3.348575 7.721188 8.143074 37 H 6.789375 9.014204 4.065528 5.637403 8.000915 38 H 7.960806 10.200360 5.828473 3.488161 8.998047 39 H 6.553247 8.562912 4.881166 3.491555 7.378157 40 H 5.082657 7.124921 2.510171 5.649857 6.142087 41 H 4.087133 4.311840 4.908373 10.601512 4.392293 42 H 7.014010 5.981918 8.265830 14.819541 6.933750 43 H 6.649477 5.951447 7.426412 14.619589 6.870483 44 H 3.259905 3.972064 4.056102 10.893671 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612393 7.834054 3.474205 10.542284 7.678917 48 H 6.031914 6.810612 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914122 2.553026 1.532970 0.000000 16 C 5.410382 2.952543 2.505983 1.501771 2.481234 17 C 7.157781 4.731243 4.782364 3.914766 4.693071 18 C 6.607506 4.329354 4.228262 3.662575 4.347080 19 C 10.255321 8.881936 8.854907 8.891196 9.230874 20 C 7.302619 5.296239 5.227623 4.916970 5.465818 21 C 8.277818 6.320318 6.464065 6.130412 6.765714 22 C 9.145681 7.396444 7.525165 7.324781 7.873888 23 C 9.144782 7.595420 7.558365 7.516200 7.905341 24 C 8.270956 6.769328 6.535596 6.570652 6.833233 25 C 7.307341 5.578845 5.286446 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178252 4.690029 3.804088 4.784899 4.700319 29 C 4.499373 5.047048 4.346427 5.135892 5.141429 30 C 4.216910 4.365987 3.844300 4.425987 4.669970 31 C 3.567981 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546890 33 H 1.080694 2.850101 3.517556 4.804597 5.818220 34 H 4.332333 2.655348 1.921439 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077272 5.684905 5.841263 4.953399 5.698791 37 H 8.520522 6.465030 6.754738 6.299441 7.054212 38 H 9.978351 8.251574 8.485377 8.259169 8.860077 39 H 8.524647 7.238981 6.883349 7.046530 7.167089 40 H 6.771512 5.112179 4.579713 4.582262 4.737724 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323759 6.092047 5.430716 6.189907 6.113285 43 H 4.887071 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816793 4.230338 45 H 3.311381 1.091217 2.181998 2.749840 4.184982 46 H 5.975599 4.208214 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590370 2.535813 1.466908 4.227002 0.000000 21 C 4.717158 3.032711 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797695 24 C 5.531576 4.942597 3.759862 2.451935 2.424363 25 C 4.147832 3.760212 2.481729 3.718163 1.402675 26 C 3.850568 6.217691 5.717800 10.209229 6.708568 27 C 4.869855 7.216866 6.520711 10.430583 7.315170 28 C 6.130310 8.517753 7.879993 11.763737 8.699986 29 C 6.577020 8.976495 8.526250 12.819069 9.499195 30 C 5.863993 8.199385 7.934067 12.647958 9.046599 31 C 4.512834 6.827465 6.574173 11.411026 7.713876 32 H 6.739374 7.894314 6.994672 8.745331 7.059648 33 H 5.679147 7.568720 7.151869 11.172784 7.997380 34 H 2.424750 4.144303 3.120730 7.025998 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611384 2.941647 37 H 4.824653 2.747348 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671866 3.409190 39 H 6.174700 5.882289 4.631281 2.673335 3.409523 40 H 3.765052 4.026050 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660332 6.848278 42 H 7.645020 10.048101 9.606400 13.834813 10.572076 43 H 6.508521 8.761326 8.637669 13.546559 9.826084 44 H 3.365431 5.085534 4.956772 9.801681 6.065379 45 H 2.553875 3.867077 3.481358 8.045468 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534184 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411335 1.402801 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970796 9.003475 8.954986 7.855396 6.654576 27 C 8.633074 9.528066 9.278426 8.067604 6.997938 28 C 10.019395 10.912666 10.638101 9.406799 8.363912 29 C 10.783247 11.777617 11.630054 10.452827 9.326671 30 C 10.267820 11.365257 11.381504 10.296971 9.078107 31 C 8.911575 10.035404 10.113939 9.080401 7.826861 32 H 7.815047 8.242711 7.965913 7.218382 6.735210 33 H 9.003851 9.957547 10.011641 9.117072 8.071522 34 H 5.037924 5.927037 5.773606 4.665937 3.477656 35 H 6.797532 8.063917 8.384377 7.524867 6.151453 36 H 2.939954 4.261262 5.278522 5.289156 4.289490 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182394 8.961107 8.579664 7.317740 6.351701 42 H 11.861982 12.843991 12.667139 11.470232 10.367493 43 H 11.001617 12.151915 12.251219 11.212001 9.959647 44 H 7.011077 8.165900 8.486418 7.727015 6.498544 45 H 5.331035 6.429763 6.739303 6.040868 4.858970 46 H 6.418155 7.396988 7.259361 6.092519 4.865237 47 H 6.812545 7.961428 8.093352 7.110578 5.799035 48 H 7.820031 8.912545 8.891833 7.767242 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525016 5.434320 6.219963 7.009760 7.080838 33 H 3.016661 3.475628 3.844169 3.842937 3.421604 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046645 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273452 9.077551 10.450605 11.100097 10.459770 38 H 9.979032 10.546948 11.932393 12.768467 12.311801 39 H 8.082390 8.108492 9.392274 10.531066 10.517868 40 H 5.845014 6.075989 7.420125 8.429793 8.270156 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411057 46 H 3.330417 3.686629 4.789001 5.494759 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388422 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948034 4.905844 0.000000 35 H 2.820245 7.100360 4.729304 3.486570 0.000000 36 H 7.826260 8.696699 8.495386 5.183620 5.218129 37 H 9.080044 8.276694 9.182686 5.566876 6.814256 38 H 10.967372 8.990350 10.795883 6.949321 8.936981 39 H 9.379703 7.271994 9.393607 4.964565 8.061607 40 H 7.076885 6.391841 7.492046 2.708575 5.603826 41 H 3.371056 5.069988 4.050938 3.173843 4.530286 42 H 3.392062 7.770687 4.605266 6.933631 6.069755 43 H 2.137511 7.887335 3.957582 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798236 2.549038 3.051990 46 H 4.262054 7.297024 6.143953 2.625832 3.063587 47 H 4.436293 8.521725 6.748871 3.875791 2.519325 48 H 3.083324 7.767558 5.618452 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325202 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303097 4.962987 4.305984 0.000000 40 H 4.755957 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738290 10.001009 7.256683 5.387776 42 H 11.086180 12.184641 13.839243 11.506448 9.451099 43 H 9.709749 11.110123 13.067601 11.484892 9.192063 44 H 5.972027 7.013524 8.967411 8.253063 6.073543 45 H 4.766383 5.423590 7.242302 6.626328 4.570935 46 H 5.816779 6.864185 8.428455 6.312133 3.970640 47 H 5.434120 7.013605 8.902064 7.516045 5.117410 48 H 6.732826 8.113099 9.909843 8.021483 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946333 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192643 4.591942 4.423301 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754362680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210478980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3497 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2392 70. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000161 -0.000003309 -0.000002170 2 9 -0.000000406 -0.000001556 -0.000000911 3 9 0.000002377 0.000003131 0.000001483 4 8 0.000000703 0.000000833 0.000000347 5 7 -0.000002181 0.000000722 0.000000901 6 7 -0.000002349 0.000001507 0.000001643 7 7 -0.000002949 0.000002323 0.000002337 8 7 0.000000437 -0.000000983 -0.000000736 9 7 -0.000000046 0.000001692 0.000001143 10 6 -0.000002849 0.000002468 0.000002284 11 6 -0.000002392 0.000001415 0.000001633 12 6 -0.000001596 -0.000000522 0.000000095 13 6 0.000000267 -0.000000030 -0.000000132 14 6 0.000000784 -0.000001396 -0.000001015 15 6 0.000002541 -0.000001041 -0.000001290 16 6 0.000000302 -0.000001665 -0.000001386 17 6 -0.000000480 -0.000002841 -0.000001808 18 6 -0.000000052 -0.000001663 -0.000000985 19 6 0.000000002 0.000001066 0.000000815 20 6 -0.000000045 -0.000000945 -0.000000518 21 6 -0.000000864 -0.000001376 -0.000000821 22 6 -0.000000849 -0.000000741 -0.000000286 23 6 -0.000000163 0.000000494 0.000000297 24 6 0.000000742 0.000000937 0.000000358 25 6 0.000000697 0.000000246 0.000000048 26 6 0.000000567 0.000000378 0.000000118 27 6 0.000001407 0.000001562 0.000000629 28 6 0.000001667 0.000001940 0.000000981 29 6 0.000001353 0.000001251 0.000000463 30 6 0.000000635 0.000000049 -0.000000177 31 6 0.000000150 -0.000000353 -0.000000193 32 1 -0.000003231 0.000003202 0.000002899 33 1 -0.000002369 0.000000878 0.000001184 34 1 0.000000589 0.000000472 0.000000279 35 1 0.000000398 -0.000002003 -0.000001457 36 1 -0.000000783 -0.000003572 -0.000002175 37 1 -0.000001510 -0.000002290 -0.000001168 38 1 -0.000001481 -0.000001121 -0.000000379 39 1 0.000001362 0.000001833 0.000000909 40 1 0.000001353 0.000000645 0.000000063 41 1 0.000001615 0.000002149 0.000001014 42 1 0.000001603 0.000001599 0.000000674 43 1 0.000000289 -0.000000562 -0.000000458 44 1 -0.000001944 -0.000001010 -0.000000290 45 1 -0.000001838 -0.000000713 0.000000023 46 1 0.000002910 -0.000000342 -0.000000965 47 1 0.000002940 -0.000001939 -0.000002029 48 1 0.000002847 -0.000000821 -0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001479 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 0.000000039 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= -4.23D-11 DEPred=-1.16D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.11412233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 -0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 0.00000 0.00000 0.00000 0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90496 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.133687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979335 6.700012 2 9 0 -2.025398 10.793235 2.825095 3 9 0 2.451669 9.492857 0.044064 4 8 0 1.048678 8.394974 4.494278 5 7 0 1.086022 11.149277 5.102096 6 7 0 2.097038 10.862109 5.947820 7 7 0 2.723929 12.460363 4.473072 8 7 0 -0.528070 7.361684 6.474255 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051924 11.675312 5.531695 11 6 0 1.478424 12.094215 4.228385 12 6 0 -0.145749 10.401602 5.140512 13 6 0 -0.086173 9.166723 4.198456 14 6 0 -1.387628 8.317739 4.367626 15 6 0 -1.372940 7.095177 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017750 4.747223 11.215793 20 6 0 0.113350 6.455741 8.663743 21 6 0 -0.088971 6.423703 10.051640 22 6 0 0.858294 5.861480 10.892577 23 6 0 2.036641 5.325515 10.352124 24 6 0 2.254653 5.360322 8.967732 25 6 0 1.298017 5.921780 8.135588 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196457 9.331179 2.025186 28 6 0 1.340234 9.811709 0.731405 29 6 0 0.380228 10.610023 0.125277 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449554 2.143189 32 1 0 4.018656 11.706867 6.015552 33 1 0 0.832309 12.479279 3.452395 34 1 0 0.863562 7.954277 5.347328 35 1 0 -2.244386 8.950294 4.120628 36 1 0 -2.739350 7.102436 8.975451 37 1 0 -0.985513 6.858423 10.482488 38 1 0 0.698648 5.841856 11.965733 39 1 0 3.168196 4.945531 8.554072 40 1 0 1.458388 5.944539 7.063049 41 1 0 1.968576 8.716731 2.471411 42 1 0 0.527759 10.969065 -0.887537 43 1 0 -1.546209 11.552202 0.428220 44 1 0 -0.971802 11.058746 4.865904 45 1 0 -0.284882 10.075111 6.172403 46 1 0 -0.491639 6.482795 3.646400 47 1 0 -2.267369 6.486083 3.597057 48 1 0 -1.343687 7.408176 2.395963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886201 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409644 3.872007 5.494762 2.820820 0.000000 6 N 5.900386 5.172102 6.070827 3.049360 1.349025 7 N 7.599718 5.296343 5.338195 4.397079 2.190286 8 N 2.553981 5.228183 7.400546 2.733885 4.339812 9 N 9.345938 12.621066 13.042052 8.930290 10.058115 10 C 7.183440 5.820905 5.936119 3.981186 2.079912 11 C 6.562094 3.992310 5.022231 3.733600 1.345459 12 C 4.052528 3.007925 5.791906 2.422980 1.441441 13 C 4.016763 2.879628 4.879137 1.403922 2.474092 14 C 2.853278 2.985672 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650537 2.942636 5.023461 16 C 1.736254 4.197793 7.174053 2.924963 4.243905 17 C 1.715453 6.296610 9.523715 4.946847 5.864749 18 C 2.542175 6.307127 8.760775 4.033851 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581418 9.433486 4.692536 5.971657 21 C 4.701471 8.664035 10.771542 6.005366 6.943316 22 C 6.076017 9.885451 11.550583 6.884261 7.844891 23 C 6.760732 10.151467 11.126324 6.686703 7.898270 24 C 6.290505 9.250263 9.836082 5.538526 7.058387 25 C 4.973171 7.935836 8.919431 4.408854 6.047622 26 C 5.252982 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575619 28 C 7.601594 4.083432 1.345136 4.031297 4.577844 29 C 7.845134 3.620721 2.354894 4.943828 5.055459 30 C 6.921912 2.347262 3.613300 4.794862 4.640918 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895240 6.558655 4.701455 3.121802 33 H 6.741807 3.376794 4.812252 4.220650 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212110 35 H 2.856713 2.263359 6.242249 3.360397 4.109796 36 H 2.452022 7.208232 10.603323 6.008387 6.783308 37 H 4.427794 8.671780 11.301112 6.508269 7.186883 38 H 6.778390 10.746527 12.590833 7.903389 8.684946 39 H 7.116039 9.694856 9.675320 5.733492 7.398516 40 H 4.910517 7.321671 7.927378 3.573664 5.574342 41 H 6.562864 4.515394 2.593793 2.245380 3.690079 42 H 8.884020 4.509231 2.597789 5.988426 6.018292 43 H 7.362232 2.559426 4.513481 5.764925 5.379229 44 H 4.116289 2.312025 6.117378 3.363946 2.073313 45 H 3.467053 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648317 5.540790 2.597673 5.136548 47 H 3.519792 4.382469 6.628255 3.930017 5.937655 48 H 4.645534 3.479585 4.927682 3.331683 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406960 6.369988 0.000000 9 N 9.054766 11.118577 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594304 3.341578 9.958143 3.464169 13 C 3.271242 4.338220 2.938145 9.937354 4.232989 14 C 4.594968 5.837581 2.467947 10.021575 5.686648 15 C 5.701330 6.828676 3.158158 10.330161 6.702248 16 C 4.694708 6.388077 1.303779 8.880656 5.952211 17 C 5.970716 7.986572 2.304866 7.760595 7.291197 18 C 5.179645 7.298703 1.376074 6.856900 6.481155 19 C 8.123490 10.249056 6.472282 1.163106 8.961504 20 C 5.543224 7.773823 2.454793 5.390105 6.759353 21 C 6.428018 8.687582 3.724285 4.831489 7.607530 22 C 7.140826 9.393396 4.867667 3.508739 8.206808 23 C 7.074985 9.270473 5.075588 2.592414 8.036619 24 C 6.278086 8.416220 4.238682 3.510313 7.233331 25 C 5.461832 7.628913 2.857961 4.833288 6.554355 26 C 3.973124 4.237705 4.397290 11.261237 4.555879 27 C 4.306025 4.256419 5.162085 11.415143 4.607963 28 C 5.374670 4.788533 6.517170 12.725477 5.426387 29 C 6.075606 5.274467 7.189313 13.820896 6.123900 30 C 5.844862 5.255018 6.664906 13.702741 6.084063 31 C 4.863502 4.757731 5.332414 12.488344 5.351302 32 H 2.100195 2.150191 6.305849 9.492915 1.081520 33 H 3.231397 2.149503 6.096888 12.160638 3.145877 34 H 3.215205 4.952787 1.886204 8.089021 4.320766 35 H 5.083466 6.093353 3.317979 10.926396 6.121088 36 H 6.833179 8.878412 3.348575 7.721185 8.143064 37 H 6.789317 9.014142 4.065521 5.637404 8.000853 38 H 7.960761 10.200312 5.828469 3.488161 8.997997 39 H 6.553306 8.562980 4.881170 3.491554 7.378227 40 H 5.082726 7.124994 2.510178 5.649857 6.142162 41 H 4.087122 4.311842 4.908375 10.601510 4.392286 42 H 7.013999 5.981911 8.265830 14.819538 6.933739 43 H 6.649471 5.951442 7.426411 14.619587 6.870476 44 H 3.259907 3.972062 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136072 3.755718 46 H 5.583563 6.837732 2.961509 9.584250 6.563034 47 H 6.612393 7.834058 3.474205 10.542282 7.678919 48 H 6.031910 6.810614 4.159310 11.274606 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742933 2.545997 1.563066 0.000000 15 C 5.808412 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952541 2.505982 1.501771 2.481234 17 C 7.157770 4.731233 4.782360 3.914766 4.693076 18 C 6.607501 4.329348 4.228259 3.662574 4.347081 19 C 10.255325 8.881936 8.854905 8.891194 9.230870 20 C 7.302617 5.296235 5.227621 4.916969 5.465817 21 C 8.277786 6.320291 6.464049 6.130407 6.765717 22 C 9.145655 7.396422 7.525151 7.324776 7.873889 23 C 9.144785 7.595419 7.558363 7.516198 7.905337 24 C 8.270989 6.769346 6.535606 6.570654 6.833224 25 C 7.307375 5.578866 5.286459 5.210647 5.525596 26 C 3.187488 2.502483 1.520228 2.534755 3.002504 27 C 3.545132 3.557046 2.528891 3.632022 3.689365 28 C 4.178253 4.690026 3.804088 4.784901 4.700325 29 C 4.499372 5.047045 4.346427 5.135894 5.141434 30 C 4.216909 4.365985 3.844299 4.425988 4.669973 31 C 3.567981 3.092199 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517562 4.804600 5.818227 34 H 4.332341 2.655349 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077259 5.684894 5.841259 4.953399 5.698797 37 H 8.520464 6.464985 6.754711 6.299431 7.054218 38 H 9.978307 8.251541 8.485357 8.259163 8.860080 39 H 8.524704 7.239015 6.883369 7.046534 7.167078 40 H 6.771576 5.112222 4.579742 4.582269 4.737709 41 H 3.838567 3.799112 2.721611 3.875426 3.839134 42 H 5.323756 6.092044 5.430716 6.189909 6.113291 43 H 4.887068 5.048847 4.694347 5.099590 5.383620 44 H 2.735368 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975608 4.208214 2.769953 2.165637 1.092299 47 H 6.773528 4.713259 3.507866 2.173174 1.093052 48 H 5.768972 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611021 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032714 2.500881 3.717198 1.402932 22 C 5.972014 4.410613 3.771937 2.451385 2.424003 23 C 6.314825 5.206279 4.264502 1.429308 2.797694 24 C 5.531577 4.942594 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717798 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647956 9.046596 31 C 4.512832 6.827460 6.574170 11.411024 7.713873 32 H 6.739375 7.894308 6.994671 8.745340 7.059650 33 H 5.679146 7.568708 7.151864 11.172788 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715782 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214942 6.611381 2.941645 37 H 4.824647 2.747356 2.727751 4.584868 2.162750 38 H 6.863150 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882285 4.631280 2.673335 3.409523 40 H 3.765055 4.026043 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848277 42 H 7.645021 10.048100 9.606399 13.834811 10.572075 43 H 6.508520 8.761322 8.637666 13.546556 9.826081 44 H 3.365428 5.085525 4.956767 9.801681 6.065376 45 H 2.553872 3.867066 3.481352 8.045468 4.411938 46 H 2.756371 4.800561 4.171948 8.521956 5.053758 47 H 2.703927 4.534194 4.422470 9.434047 5.598218 48 H 3.435145 5.727666 5.398547 10.192753 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970780 9.003461 8.954984 7.855407 6.654588 27 C 8.633059 9.528052 9.278424 8.067616 6.997952 28 C 10.019380 10.912652 10.638099 9.406810 8.363925 29 C 10.783232 11.777603 11.630052 10.452838 9.326684 30 C 10.267804 11.365243 11.381502 10.296982 9.078118 31 C 8.911559 10.035390 10.113937 9.080411 7.826872 32 H 7.815013 8.242682 7.965921 7.218428 6.735255 33 H 9.003820 9.957521 10.011643 9.117102 8.071553 34 H 5.037909 5.927024 5.773603 4.665947 3.477670 35 H 6.797527 8.063912 8.384376 7.524870 6.151456 36 H 2.939960 4.261265 5.278519 5.289148 4.289481 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182380 8.961094 8.579663 7.317753 6.351716 42 H 11.861967 12.843977 12.667137 11.470244 10.367505 43 H 11.001602 12.151901 12.251216 11.212011 9.959658 44 H 7.011053 8.165880 8.486417 7.727033 6.498564 45 H 5.331007 6.429741 6.739302 6.040888 4.858993 46 H 6.418156 7.396988 7.259355 6.092507 4.865225 47 H 6.812557 7.961438 8.093352 7.110567 5.799023 48 H 7.820031 8.912544 8.891828 7.767233 6.490860 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525011 5.434310 6.219950 7.009748 7.080829 33 H 3.016670 3.475639 3.844178 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271952 8.292410 9.588924 10.018009 9.196485 37 H 8.273425 9.077525 10.450579 11.100070 10.459742 38 H 9.979011 10.546927 11.932371 12.768445 12.311780 39 H 8.082411 8.108515 9.392297 10.531088 10.517888 40 H 5.845041 6.076019 7.420153 8.429819 8.270180 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950039 4.022315 45 H 3.452970 4.466230 5.684614 6.107064 5.411055 46 H 3.330422 3.686638 4.789010 5.494767 5.261229 47 H 4.010464 4.750099 5.682125 6.005823 5.437566 48 H 2.665610 3.207452 3.968772 4.287157 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.388417 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948038 4.905852 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826256 8.696691 8.495371 5.183617 5.218130 37 H 9.080017 8.276631 9.182630 5.566851 6.814246 38 H 10.967351 8.990298 10.795840 6.949302 8.936974 39 H 9.379722 7.272072 9.393659 4.964585 8.061613 40 H 7.076909 6.391921 7.492104 2.708609 5.603833 41 H 3.371056 5.069978 4.050950 3.173845 4.530288 42 H 3.392062 7.770673 4.605270 6.933632 6.069756 43 H 2.137511 7.887327 3.957582 6.553600 4.570694 44 H 2.790850 5.162018 2.696431 3.638414 2.573028 45 H 4.093713 4.605178 3.798234 2.549040 3.051991 46 H 4.262058 7.297025 6.143964 2.625831 3.063587 47 H 4.436293 8.521726 6.748876 3.875792 2.519324 48 H 3.083326 7.767554 5.618460 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325220 0.000000 38 H 4.727650 2.463701 0.000000 39 H 6.303087 4.962987 4.305984 0.000000 40 H 4.755944 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738266 10.000988 7.256707 5.387809 42 H 11.086179 12.184614 13.839221 11.506470 9.451125 43 H 9.709745 11.110096 13.067579 11.484911 9.192086 44 H 5.972017 7.013480 8.967380 8.253094 6.073581 45 H 4.766371 5.423541 7.242268 6.626363 4.570980 46 H 5.816782 6.864190 8.428457 6.312117 3.970619 47 H 5.434131 7.013626 8.902079 7.516027 5.117385 48 H 6.732832 8.113101 9.909844 8.021473 5.636981 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456956 5.946328 4.501831 0.000000 45 H 4.540991 7.162562 6.063693 1.773792 0.000000 46 H 3.524731 6.459286 6.096530 4.759945 4.396382 47 H 4.917936 6.929751 6.018900 4.919117 4.841878 48 H 3.562175 5.192649 4.591946 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0756610917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0212727093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000025 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3329. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 364. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000268 -0.000003289 -0.000002032 2 9 -0.000000543 -0.000001505 -0.000000888 3 9 0.000002368 0.000003117 0.000001513 4 8 0.000000711 0.000000883 0.000000405 5 7 -0.000002257 0.000000719 0.000001155 6 7 -0.000002330 0.000001398 0.000001645 7 7 -0.000003007 0.000002279 0.000002430 8 7 0.000000530 -0.000001020 -0.000000917 9 7 -0.000000087 0.000001689 0.000001115 10 6 -0.000002911 0.000002550 0.000002221 11 6 -0.000002347 0.000001373 0.000001304 12 6 -0.000001458 -0.000000265 0.000000158 13 6 0.000000109 -0.000000190 -0.000000052 14 6 0.000000907 -0.000001231 -0.000001144 15 6 0.000002456 -0.000001119 -0.000001391 16 6 0.000000393 -0.000001782 -0.000001168 17 6 -0.000000543 -0.000002856 -0.000001806 18 6 -0.000000163 -0.000001549 -0.000001099 19 6 -0.000000212 0.000001237 0.000000627 20 6 -0.000000061 -0.000000903 -0.000000637 21 6 -0.000000862 -0.000001465 -0.000000507 22 6 -0.000000768 -0.000000812 -0.000000336 23 6 0.000000053 0.000000368 0.000000345 24 6 0.000000752 0.000000928 0.000000678 25 6 0.000000879 0.000000238 -0.000000081 26 6 0.000000613 0.000000352 0.000000095 27 6 0.000001329 0.000001521 0.000000722 28 6 0.000001686 0.000002016 0.000000768 29 6 0.000001284 0.000001223 0.000000562 30 6 0.000000608 0.000000032 -0.000000087 31 6 0.000000358 -0.000000352 -0.000000490 32 1 -0.000003221 0.000003165 0.000002951 33 1 -0.000002379 0.000000905 0.000001174 34 1 0.000000560 0.000000526 0.000000139 35 1 0.000000439 -0.000002031 -0.000001448 36 1 -0.000000856 -0.000003544 -0.000002176 37 1 -0.000001540 -0.000002335 -0.000001179 38 1 -0.000001518 -0.000001139 -0.000000421 39 1 0.000001340 0.000001897 0.000000883 40 1 0.000001357 0.000000672 0.000000083 41 1 0.000001640 0.000002124 0.000001050 42 1 0.000001620 0.000001591 0.000000673 43 1 0.000000311 -0.000000574 -0.000000434 44 1 -0.000001918 -0.000001053 -0.000000166 45 1 -0.000001819 -0.000000724 -0.000000026 46 1 0.000002952 -0.000000335 -0.000000942 47 1 0.000002966 -0.000001910 -0.000002012 48 1 0.000002845 -0.000000820 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001481 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 0.000000049 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= 3.32D-11 DEPred=-1.13D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.92507643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 -0.00000 0.00000 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-0.00000 -0.00000 0.03111 D103 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D104 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D105 -0.02917 0.00000 0.00000 0.00000 0.00000 -0.02917 D106 3.10103 0.00000 0.00000 0.00000 0.00000 3.10103 D107 -3.13150 -0.00000 0.00000 -0.00000 -0.00000 -3.13150 D108 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D109 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D111 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D112 -3.13308 -0.00000 0.00000 0.00000 0.00000 -3.13308 D113 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D114 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D115 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D116 3.13952 0.00000 0.00000 -0.00000 -0.00000 3.13952 D117 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D121 3.13114 0.00000 0.00000 0.00000 0.00000 3.13114 D122 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D123 -0.00966 0.00000 0.00000 0.00000 0.00000 -0.00966 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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.329502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995938 7.979334 6.700014 2 9 0 -2.025395 10.793246 2.825098 3 9 0 2.451657 9.492836 0.044056 4 8 0 1.048677 8.394976 4.494278 5 7 0 1.086031 11.149277 5.102094 6 7 0 2.097044 10.862110 5.947821 7 7 0 2.723945 12.460349 4.473061 8 7 0 -0.528070 7.361691 6.474259 9 7 0 3.815127 4.275763 11.919166 10 6 0 3.051934 11.675305 5.531691 11 6 0 1.478440 12.094206 4.228374 12 6 0 -0.145743 10.401608 5.140512 13 6 0 -0.086174 9.166727 4.198457 14 6 0 -1.387630 8.317747 4.367631 15 6 0 -1.372948 7.095185 3.442901 16 6 0 -1.517968 7.870665 5.795373 17 6 0 -2.201401 7.295542 8.057925 18 6 0 -0.887284 7.037199 7.762378 19 6 0 3.017752 4.747228 11.215796 20 6 0 0.113349 6.455742 8.663745 21 6 0 -0.088993 6.423661 10.051638 22 6 0 0.858273 5.861439 10.892575 23 6 0 2.036642 5.325519 10.352127 24 6 0 2.254675 5.360368 8.967739 25 6 0 1.298037 5.921824 8.135595 26 6 0 0.055861 9.646920 2.763070 27 6 0 1.196451 9.331172 2.025182 28 6 0 1.340226 9.811697 0.731400 29 6 0 0.380222 10.610013 0.125273 30 6 0 -0.763065 10.931693 0.851017 31 6 0 -0.904335 10.449557 2.143189 32 1 0 4.018666 11.706858 6.015550 33 1 0 0.832327 12.479267 3.452381 34 1 0 0.863560 7.954281 5.347328 35 1 0 -2.244386 8.950305 4.120634 36 1 0 -2.739356 7.102430 8.975450 37 1 0 -0.985552 6.858345 10.482485 38 1 0 0.698610 5.841781 11.965728 39 1 0 3.168235 4.945612 8.554082 40 1 0 1.458425 5.944615 7.063060 41 1 0 1.968568 8.716721 2.471407 42 1 0 0.527751 10.969052 -0.887543 43 1 0 -1.546210 11.552203 0.428219 44 1 0 -0.971796 11.058754 4.865907 45 1 0 -0.284874 10.075116 6.172403 46 1 0 -0.491647 6.482802 3.646400 47 1 0 -2.267377 6.486092 3.597066 48 1 0 -1.343700 7.408184 2.395966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886208 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625682 4.241200 4.793551 0.000000 5 N 5.409654 3.872007 5.494768 2.820817 0.000000 6 N 5.900394 5.172103 6.070840 3.049363 1.349025 7 N 7.599729 5.296343 5.338198 4.397071 2.190286 8 N 2.553981 5.228186 7.400545 2.733886 4.339812 9 N 9.345939 12.621068 13.042052 8.930292 10.058113 10 C 7.183449 5.820906 5.936130 3.981184 2.079912 11 C 6.562105 3.992310 5.022230 3.733591 1.345459 12 C 4.052538 3.007925 5.791910 2.422979 1.441441 13 C 4.016767 2.879628 4.879137 1.403922 2.474091 14 C 2.853277 2.985674 5.900361 2.440818 3.830926 15 C 3.744943 3.805657 5.650530 2.942638 5.023461 16 C 1.736254 4.197796 7.174051 2.924964 4.243906 17 C 1.715453 6.296617 9.523714 4.946851 5.864760 18 C 2.542175 6.307132 8.760774 4.033853 5.280177 19 C 8.185551 11.506149 12.151091 7.896969 9.060637 20 C 3.980607 7.581422 9.433486 4.692538 5.971662 21 C 4.701471 8.664053 10.771557 6.005383 6.943351 22 C 6.076017 9.885466 11.550596 6.884276 7.844920 23 C 6.760734 10.151470 11.126324 6.686705 7.898270 24 C 6.290508 9.250254 9.836067 5.538513 7.058357 25 C 4.973174 7.935826 8.919415 4.408837 6.047590 26 C 5.252985 2.376876 3.627205 2.355871 2.964685 27 C 6.423211 3.627370 2.350859 2.644756 3.575624 28 C 7.601594 4.083432 1.345136 4.031297 4.577849 29 C 7.845136 3.620721 2.354894 4.943828 5.055464 30 C 6.921915 2.347262 3.613300 4.794861 4.640922 31 C 5.589406 1.356428 4.072390 3.682822 3.634044 32 H 7.972929 6.895241 6.558670 4.701454 3.121802 33 H 6.741820 3.376793 4.812243 4.220639 2.134196 34 H 4.089756 4.771523 5.745773 0.977842 3.212107 35 H 2.856714 2.263361 6.242248 3.360396 4.109795 36 H 2.452020 7.208238 10.603323 6.008391 6.783321 37 H 4.427793 8.671811 11.301140 6.508298 7.186945 38 H 6.778389 10.746550 12.590855 7.903411 8.684992 39 H 7.116042 9.694838 9.675292 5.733467 7.398463 40 H 4.910522 7.321649 7.927345 3.573626 5.574278 41 H 6.562863 4.515395 2.593793 2.245379 3.690083 42 H 8.884021 4.509231 2.597788 5.988425 6.018298 43 H 7.362236 2.559426 4.513481 5.764925 5.379232 44 H 4.116301 2.312028 6.117383 3.363946 2.073313 45 H 3.467065 3.840518 6.736786 2.723478 2.044203 46 H 4.223226 4.648317 5.540779 2.597673 5.136546 47 H 3.519781 4.382472 6.628248 3.930017 5.937655 48 H 4.645528 3.479584 4.927676 3.331686 5.217518 6 7 8 9 10 6 N 0.000000 7 N 2.263247 0.000000 8 N 4.406959 6.369985 0.000000 9 N 9.054763 11.118570 7.617961 0.000000 10 C 1.321463 1.358149 5.684375 9.804872 0.000000 11 C 2.203912 1.321067 5.609525 11.213226 2.085665 12 C 2.427737 3.594303 3.341578 9.958143 3.464169 13 C 3.271244 4.338216 2.938146 9.937355 4.232989 14 C 4.594968 5.837578 2.467948 10.021576 5.686647 15 C 5.701333 6.828671 3.158160 10.330166 6.702248 16 C 4.694709 6.388077 1.303779 8.880657 5.952211 17 C 5.970726 7.986583 2.304866 7.760597 7.291207 18 C 5.179650 7.298708 1.376074 6.856901 6.481159 19 C 8.123487 10.249050 6.472283 1.163106 8.961499 20 C 5.543227 7.773824 2.454793 5.390106 6.759355 21 C 6.428056 8.687620 3.724290 4.831488 7.607569 22 C 7.140858 9.393428 4.867671 3.508739 8.206842 23 C 7.074984 9.270469 5.075589 2.592414 8.036616 24 C 6.278050 8.416179 4.238680 3.510313 7.233289 25 C 5.461794 7.628871 2.857958 4.833288 6.554312 26 C 3.973129 4.237703 4.397291 11.261238 4.555882 27 C 4.306035 4.256419 5.162084 11.415145 4.607970 28 C 5.374681 4.788535 6.517169 12.725478 5.426396 29 C 6.075615 5.274471 7.189313 13.820898 6.123908 30 C 5.844868 5.255020 6.664907 13.702743 6.084069 31 C 4.863507 4.757731 5.332415 12.488345 5.351305 32 H 2.100195 2.150191 6.305846 9.492907 1.081520 33 H 3.231397 2.149503 6.096885 12.160634 3.145877 34 H 3.215205 4.952779 1.886205 8.089023 4.320763 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833191 8.878427 3.348576 7.721189 8.143077 37 H 6.789382 9.014211 4.065529 5.637402 8.000923 38 H 7.960812 10.200367 5.828474 3.488160 8.998053 39 H 6.553243 8.562908 4.881165 3.491555 7.378153 40 H 5.082652 7.124916 2.510170 5.649856 6.142082 41 H 4.087132 4.311840 4.908373 10.601511 4.392293 42 H 7.014009 5.981916 8.265830 14.819540 6.933748 43 H 6.649476 5.951445 7.426412 14.619588 6.870481 44 H 3.259905 3.972064 4.056102 10.893670 4.124779 45 H 2.518597 4.198820 2.740974 9.136071 3.755716 46 H 5.583565 6.837724 2.961513 9.584257 6.563031 47 H 6.612394 7.834054 3.474205 10.542284 7.678917 48 H 6.031914 6.810611 4.159313 11.274612 6.882055 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319494 1.554332 0.000000 14 C 4.742930 2.545998 1.563066 0.000000 15 C 5.808407 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952544 2.505983 1.501771 2.481234 17 C 7.157782 4.731244 4.782364 3.914766 4.693071 18 C 6.607507 4.329354 4.228262 3.662575 4.347080 19 C 10.255322 8.881936 8.854907 8.891195 9.230874 20 C 7.302620 5.296240 5.227623 4.916970 5.465819 21 C 8.277822 6.320320 6.464066 6.130413 6.765714 22 C 9.145685 7.396446 7.525166 7.324781 7.873888 23 C 9.144783 7.595421 7.558365 7.516200 7.905341 24 C 8.270954 6.769326 6.535594 6.570652 6.833233 25 C 7.307340 5.578843 5.286444 5.210644 5.525605 26 C 3.187484 2.502484 1.520228 2.534754 3.002502 27 C 3.545128 3.557049 2.528891 3.632019 3.689360 28 C 4.178251 4.690029 3.804088 4.784899 4.700318 29 C 4.499372 5.047048 4.346427 5.135892 5.141429 30 C 4.216909 4.365987 3.844300 4.425988 4.669970 31 C 3.567980 3.092200 2.557179 3.118706 3.627763 32 H 3.129982 4.451031 5.157888 6.590125 7.546891 33 H 1.080694 2.850101 3.517556 4.804596 5.818219 34 H 4.332333 2.655348 1.921438 2.481888 3.060532 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077274 5.684906 5.841264 4.953399 5.698791 37 H 8.520528 6.465034 6.754741 6.299442 7.054212 38 H 9.978356 8.251577 8.485379 8.259170 8.860076 39 H 8.524644 7.238978 6.883347 7.046529 7.167090 40 H 6.771507 5.112175 4.579710 4.582261 4.737724 41 H 3.838562 3.799115 2.721611 3.875423 3.839129 42 H 5.323757 6.092047 5.430716 6.189908 6.113285 43 H 4.887069 5.048849 4.694347 5.099590 5.383618 44 H 2.735372 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749840 4.184982 46 H 5.975599 4.208213 2.769951 2.165637 1.092299 47 H 6.773524 4.713260 3.507866 2.173174 1.093052 48 H 5.768968 4.234172 2.814750 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727199 6.611022 5.693801 0.000000 20 C 3.590371 2.535813 1.466908 4.227001 0.000000 21 C 4.717159 3.032712 2.500882 3.717197 1.402933 22 C 5.972016 4.410612 3.771938 2.451385 2.424003 23 C 6.314826 5.206281 4.264504 1.429308 2.797695 24 C 5.531576 4.942598 3.759862 2.451935 2.424363 25 C 4.147832 3.760213 2.481729 3.718162 1.402675 26 C 3.850568 6.217692 5.717800 10.209228 6.708568 27 C 4.869855 7.216867 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976495 8.526251 12.819068 9.499195 30 C 5.863994 8.199385 7.934067 12.647957 9.046599 31 C 4.512834 6.827465 6.574174 11.411026 7.713876 32 H 6.739375 7.894317 6.994675 8.745333 7.059650 33 H 5.679147 7.568721 7.151870 11.172785 7.997381 34 H 2.424750 4.144304 3.120730 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214943 6.611385 2.941647 37 H 4.824654 2.747349 2.727752 4.584867 2.162750 38 H 6.863153 5.078820 4.648896 2.671865 3.409189 39 H 6.174699 5.882290 4.631281 2.673335 3.409523 40 H 3.765052 4.026051 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660331 6.848278 42 H 7.645020 10.048101 9.606400 13.834812 10.572077 43 H 6.508522 8.761326 8.637669 13.546558 9.826084 44 H 3.365430 5.085535 4.956772 9.801680 6.065380 45 H 2.553875 3.867079 3.481359 8.045467 4.411942 46 H 2.756371 4.800558 4.171949 8.521963 5.053761 47 H 2.703925 4.534184 4.422465 9.434049 5.598215 48 H 3.435145 5.727662 5.398547 10.192759 6.505012 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970797 9.003476 8.954986 7.855394 6.654574 27 C 8.633075 9.528067 9.278425 8.067603 6.997936 28 C 10.019396 10.912667 10.638100 9.406797 8.363910 29 C 10.783249 11.777618 11.630054 10.452825 9.326670 30 C 10.267822 11.365258 11.381504 10.296970 9.078106 31 C 8.911576 10.035405 10.113939 9.080400 7.826860 32 H 7.815053 8.242717 7.965916 7.218381 6.735208 33 H 9.003855 9.957550 10.011642 9.117070 8.071520 34 H 5.037925 5.927037 5.773605 4.665936 3.477654 35 H 6.797533 8.063917 8.384377 7.524867 6.151452 36 H 2.939954 4.261262 5.278523 5.289157 4.289491 37 H 1.085540 2.135810 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412215 2.158193 1.085231 2.150758 40 H 3.399351 3.877149 3.396406 2.145498 1.084700 41 H 8.182395 8.961108 8.579663 7.317738 6.351699 42 H 11.861984 12.843992 12.667139 11.470231 10.367491 43 H 11.001619 12.151916 12.251219 11.212000 9.959646 44 H 7.011080 8.165902 8.486418 7.727014 6.498542 45 H 5.331038 6.429765 6.739303 6.040866 4.858968 46 H 6.418155 7.396988 7.259361 6.092520 4.865238 47 H 6.812544 7.961427 8.093352 7.110579 5.799036 48 H 7.820031 8.912545 8.891833 7.767242 6.490868 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525015 5.434319 6.219962 7.009758 7.080836 33 H 3.016661 3.475628 3.844169 3.842936 3.421602 34 H 3.193085 3.611551 4.998400 5.878469 5.632735 35 H 2.760324 4.046646 5.007829 5.060249 4.100074 36 H 7.271955 8.292411 9.588925 10.018011 9.196488 37 H 8.273455 9.077554 10.450608 11.100100 10.459773 38 H 9.979034 10.546949 11.932394 12.768469 12.311803 39 H 8.082387 8.108489 9.392271 10.531063 10.517866 40 H 5.845011 6.075986 7.420122 8.429790 8.270154 41 H 2.146808 1.082973 2.149747 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969327 4.898444 4.950044 4.022320 45 H 3.452970 4.466231 5.684616 6.107066 5.411058 46 H 3.330417 3.686629 4.789000 5.494758 5.261223 47 H 4.010463 4.750095 5.682120 6.005819 5.437564 48 H 2.665609 3.207449 3.968767 4.287152 3.890902 31 32 33 34 35 31 C 0.000000 32 H 6.388421 0.000000 33 H 2.974845 4.161635 0.000000 34 H 4.429262 4.948035 4.905844 0.000000 35 H 2.820246 7.100360 4.729303 3.486570 0.000000 36 H 7.826260 8.696702 8.495387 5.183620 5.218129 37 H 9.080047 8.276702 9.182691 5.566878 6.814257 38 H 10.967374 8.990357 10.795887 6.949322 8.936982 39 H 9.379701 7.271990 9.393603 4.964563 8.061606 40 H 7.076882 6.391836 7.492041 2.708571 5.603825 41 H 3.371056 5.069987 4.050939 3.173843 4.530286 42 H 3.392062 7.770685 4.605265 6.933631 6.069755 43 H 2.137511 7.887333 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696437 3.638413 2.573029 45 H 4.093715 4.605176 3.798237 2.549038 3.051990 46 H 4.262054 7.297024 6.143952 2.625832 3.063587 47 H 4.436293 8.521725 6.748870 3.875792 2.519325 48 H 3.083324 7.767558 5.618451 3.725688 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325201 0.000000 38 H 4.727643 2.463699 0.000000 39 H 6.303098 4.962987 4.305984 0.000000 40 H 4.755958 4.301209 4.962263 2.478831 0.000000 41 H 8.189814 8.738293 10.001010 7.256679 5.387772 42 H 11.086180 12.184644 13.839244 11.506445 9.451096 43 H 9.709750 11.110126 13.067603 11.484889 9.192061 44 H 5.972028 7.013528 8.967414 8.253060 6.073539 45 H 4.766384 5.423594 7.242305 6.626324 4.570931 46 H 5.816778 6.864185 8.428454 6.312134 3.970641 47 H 5.434119 7.013604 8.902063 7.516047 5.117412 48 H 6.732826 8.113099 9.909843 8.021484 5.636993 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456959 5.946334 4.501835 0.000000 45 H 4.540992 7.162564 6.063695 1.773791 0.000000 46 H 3.524721 6.459277 6.096525 4.759946 4.396382 47 H 4.917930 6.929747 6.018900 4.919119 4.841877 48 H 3.562173 5.192643 4.591942 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0753953109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210069415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000027 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2429 94. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000197 -0.000003281 -0.000002227 2 9 -0.000000373 -0.000001567 -0.000000926 3 9 0.000002384 0.000003132 0.000001471 4 8 0.000000681 0.000000837 0.000000367 5 7 -0.000002085 0.000000802 0.000000869 6 7 -0.000002420 0.000001524 0.000001583 7 7 -0.000002954 0.000002408 0.000002255 8 7 0.000000398 -0.000001001 -0.000000646 9 7 0.000000001 0.000001665 0.000001183 10 6 -0.000002835 0.000002364 0.000002399 11 6 -0.000002541 0.000001308 0.000001662 12 6 -0.000001564 -0.000000488 0.000000108 13 6 0.000000272 -0.000000004 -0.000000157 14 6 0.000000777 -0.000001402 -0.000000998 15 6 0.000002542 -0.000001047 -0.000001294 16 6 0.000000292 -0.000001664 -0.000001373 17 6 -0.000000372 -0.000002862 -0.000001838 18 6 0.000000055 -0.000001711 -0.000000948 19 6 0.000000021 0.000001053 0.000000835 20 6 -0.000000051 -0.000000934 -0.000000551 21 6 -0.000000886 -0.000001348 -0.000000963 22 6 -0.000000926 -0.000000700 -0.000000251 23 6 -0.000000144 0.000000484 0.000000299 24 6 0.000000724 0.000000956 0.000000241 25 6 0.000000593 0.000000289 0.000000069 26 6 0.000000603 0.000000368 0.000000075 27 6 0.000001358 0.000001578 0.000000662 28 6 0.000001690 0.000001906 0.000001034 29 6 0.000001378 0.000001254 0.000000427 30 6 0.000000600 0.000000064 -0.000000167 31 6 0.000000147 -0.000000393 -0.000000107 32 1 -0.000003182 0.000003212 0.000002915 33 1 -0.000002343 0.000000876 0.000001206 34 1 0.000000594 0.000000476 0.000000263 35 1 0.000000405 -0.000002009 -0.000001460 36 1 -0.000000797 -0.000003575 -0.000002148 37 1 -0.000001500 -0.000002293 -0.000001163 38 1 -0.000001479 -0.000001120 -0.000000347 39 1 0.000001378 0.000001819 0.000000907 40 1 0.000001355 0.000000633 0.000000106 41 1 0.000001595 0.000002166 0.000000999 42 1 0.000001603 0.000001608 0.000000655 43 1 0.000000276 -0.000000551 -0.000000468 44 1 -0.000001932 -0.000001027 -0.000000281 45 1 -0.000001829 -0.000000703 -0.000000014 46 1 0.000002900 -0.000000338 -0.000000969 47 1 0.000002943 -0.000001941 -0.000002033 48 1 0.000002847 -0.000000826 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003575 RMS 0.000001480 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 0.000000051 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= -5.50D-11 DEPred=-1.33D-11 R= 4.14D+00 Trust test= 4.14D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.70814268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 -0.00000 -0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04222 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 -0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 -0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A22 1.93015 0.00000 0.00000 -0.00000 -0.00000 1.93015 A23 1.87241 0.00000 0.00000 0.00000 0.00000 1.87241 A24 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A25 1.90169 -0.00000 0.00000 -0.00000 -0.00000 1.90169 A26 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A27 1.93896 0.00000 0.00000 -0.00000 -0.00000 1.93896 A28 1.91437 -0.00000 0.00000 -0.00000 -0.00000 1.91437 A29 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A30 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A31 1.90993 -0.00000 0.00000 0.00000 0.00000 1.90993 A32 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A33 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A34 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A35 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A36 1.89814 -0.00000 0.00000 -0.00000 -0.00000 1.89814 A37 1.89376 -0.00000 0.00000 -0.00000 -0.00000 1.89376 A38 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A39 1.98170 -0.00000 0.00000 0.00000 0.00000 1.98170 A40 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 A41 2.14762 0.00000 0.00000 -0.00000 -0.00000 2.14762 A42 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A43 2.10899 0.00000 0.00000 0.00000 0.00000 2.10900 A44 2.24732 -0.00000 0.00000 -0.00000 -0.00000 2.24732 A45 1.99043 -0.00000 0.00000 0.00000 0.00000 1.99043 A46 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A47 2.20912 0.00000 0.00000 -0.00000 -0.00000 2.20912 A48 2.11596 -0.00000 0.00000 -0.00000 -0.00000 2.11596 A49 2.08937 -0.00000 0.00000 -0.00000 -0.00000 2.08937 A50 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A51 2.10713 0.00000 0.00000 -0.00000 -0.00000 2.10713 A52 2.09740 -0.00000 0.00000 -0.00000 -0.00000 2.09740 A53 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A54 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A55 2.10235 0.00000 0.00000 0.00000 0.00000 2.10235 A56 2.09172 0.00000 0.00000 0.00000 0.00000 2.09172 A57 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A58 2.09441 0.00000 0.00000 -0.00000 -0.00000 2.09441 A59 2.09625 -0.00000 0.00000 0.00000 0.00000 2.09625 A60 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A61 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A62 2.10221 0.00000 0.00000 0.00000 0.00000 2.10221 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08196 -0.00000 0.00000 -0.00000 -0.00000 2.08196 A65 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A66 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A67 2.13694 -0.00000 0.00000 -0.00000 -0.00000 2.13694 A68 2.04604 0.00000 0.00000 0.00000 0.00000 2.04604 A69 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A70 2.08693 0.00000 0.00000 0.00000 0.00000 2.08693 A71 2.10225 -0.00000 0.00000 -0.00000 -0.00000 2.10225 A72 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A73 2.07682 -0.00000 0.00000 -0.00000 -0.00000 2.07682 A74 2.13496 0.00000 0.00000 0.00000 0.00000 2.13496 A75 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 A76 2.09915 0.00000 0.00000 0.00000 0.00000 2.09915 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.08209 -0.00000 0.00000 0.00000 0.00000 2.08209 A79 2.11987 0.00000 0.00000 -0.00000 -0.00000 2.11987 A80 2.08122 0.00000 0.00000 0.00000 0.00000 2.08122 A81 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A82 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 A83 2.14539 -0.00000 0.00000 -0.00000 -0.00000 2.14539 A84 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 A85 3.14286 -0.00000 0.00000 -0.00000 -0.00000 3.14285 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 D3 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D4 -3.10886 -0.00000 0.00000 0.00000 0.00000 -3.10886 D5 1.26416 -0.00000 0.00000 -0.00000 -0.00000 1.26416 D6 -0.84791 0.00000 0.00000 -0.00000 -0.00000 -0.84791 D7 -2.95408 -0.00000 0.00000 -0.00000 -0.00000 -2.95408 D8 0.00918 -0.00000 0.00000 -0.00000 -0.00000 0.00918 D9 3.05968 0.00000 0.00000 0.00000 0.00000 3.05968 D10 -0.01108 0.00000 0.00000 0.00000 0.00000 -0.01108 D11 3.13733 0.00000 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0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.670799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995935 7.979334 6.700012 2 9 0 -2.025398 10.793234 2.825095 3 9 0 2.451671 9.492860 0.044066 4 8 0 1.048678 8.394973 4.494279 5 7 0 1.086021 11.149277 5.102096 6 7 0 2.097038 10.862109 5.947819 7 7 0 2.723926 12.460365 4.473072 8 7 0 -0.528069 7.361683 6.474254 9 7 0 3.815125 4.275757 11.919163 10 6 0 3.051922 11.675313 5.531694 11 6 0 1.478422 12.094217 4.228386 12 6 0 -0.145749 10.401601 5.140512 13 6 0 -0.086173 9.166722 4.198456 14 6 0 -1.387627 8.317738 4.367626 15 6 0 -1.372939 7.095176 3.442897 16 6 0 -1.517967 7.870658 5.795368 17 6 0 -2.201397 7.295547 8.057924 18 6 0 -0.887282 7.037198 7.762375 19 6 0 3.017749 4.747222 11.215793 20 6 0 0.113350 6.455741 8.663742 21 6 0 -0.088969 6.423708 10.051640 22 6 0 0.858296 5.861485 10.892577 23 6 0 2.036640 5.325515 10.352124 24 6 0 2.254650 5.360317 8.967731 25 6 0 1.298014 5.921775 8.135587 26 6 0 0.055863 9.646919 2.763071 27 6 0 1.196458 9.331180 2.025186 28 6 0 1.340236 9.811711 0.731406 29 6 0 0.380229 10.610024 0.125278 30 6 0 -0.763063 10.931694 0.851019 31 6 0 -0.904335 10.449553 2.143190 32 1 0 4.018655 11.706869 6.015551 33 1 0 0.832305 12.479281 3.452397 34 1 0 0.863562 7.954276 5.347328 35 1 0 -2.244386 8.950293 4.120627 36 1 0 -2.739349 7.102437 8.975452 37 1 0 -0.985508 6.858433 10.482488 38 1 0 0.698652 5.841865 11.965734 39 1 0 3.168191 4.945521 8.554071 40 1 0 1.458383 5.944530 7.063048 41 1 0 1.968577 8.716733 2.471412 42 1 0 0.527760 10.969067 -0.887536 43 1 0 -1.546209 11.552202 0.428221 44 1 0 -0.971803 11.058745 4.865904 45 1 0 -0.284882 10.075110 6.172403 46 1 0 -0.491638 6.482794 3.646400 47 1 0 -2.267368 6.486082 3.597056 48 1 0 -1.343685 7.408175 2.395962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886200 0.000000 3 F 8.733200 5.428559 0.000000 4 O 4.625679 4.241200 4.793552 0.000000 5 N 5.409643 3.872006 5.494760 2.820820 0.000000 6 N 5.900386 5.172101 6.070824 3.049360 1.349025 7 N 7.599717 5.296342 5.338194 4.397081 2.190286 8 N 2.553981 5.228183 7.400547 2.733885 4.339812 9 N 9.345938 12.621065 13.042051 8.930290 10.058115 10 C 7.183439 5.820904 5.936116 3.981187 2.079912 11 C 6.562092 3.992309 5.022231 3.733602 1.345459 12 C 4.052527 3.007925 5.791905 2.422980 1.441441 13 C 4.016763 2.879627 4.879137 1.403922 2.474092 14 C 2.853278 2.985671 5.900364 2.440818 3.830927 15 C 3.744949 3.805656 5.650539 2.942636 5.023461 16 C 1.736254 4.197792 7.174054 2.924963 4.243905 17 C 1.715453 6.296609 9.523715 4.946847 5.864748 18 C 2.542175 6.307127 8.760775 4.033850 5.280171 19 C 8.185550 11.506147 12.151091 7.896967 9.060638 20 C 3.980606 7.581417 9.433486 4.692535 5.971657 21 C 4.701471 8.664033 10.771541 6.005364 6.943312 22 C 6.076017 9.885449 11.550581 6.884259 7.844888 23 C 6.760732 10.151466 11.126324 6.686703 7.898270 24 C 6.290505 9.250264 9.836084 5.538528 7.058391 25 C 4.973170 7.935837 8.919433 4.408855 6.047627 26 C 5.252981 2.376875 3.627205 2.355871 2.964683 27 C 6.423211 3.627370 2.350859 2.644757 3.575618 28 C 7.601594 4.083432 1.345136 4.031297 4.577842 29 C 7.845134 3.620721 2.354894 4.943828 5.055458 30 C 6.921911 2.347262 3.613300 4.794862 4.640917 31 C 5.589401 1.356428 4.072390 3.682822 3.634042 32 H 7.972921 6.895239 6.558651 4.701456 3.121802 33 H 6.741805 3.376793 4.812253 4.220652 2.134195 34 H 4.089755 4.771523 5.745774 0.977842 3.212111 35 H 2.856713 2.263358 6.242250 3.360397 4.109796 36 H 2.452022 7.208231 10.603323 6.008387 6.783307 37 H 4.427794 8.671776 11.301109 6.508266 7.186876 38 H 6.778390 10.746524 12.590830 7.903387 8.684941 39 H 7.116039 9.694859 9.675323 5.733495 7.398523 40 H 4.910516 7.321674 7.927382 3.573669 5.574350 41 H 6.562864 4.515394 2.593793 2.245380 3.690078 42 H 8.884020 4.509231 2.597789 5.988426 6.018291 43 H 7.362231 2.559426 4.513481 5.764925 5.379228 44 H 4.116288 2.312025 6.117377 3.363946 2.073312 45 H 3.467052 3.840517 6.736784 2.723480 2.044203 46 H 4.223231 4.648318 5.540792 2.597673 5.136548 47 H 3.519793 4.382469 6.628257 3.930017 5.937656 48 H 4.645535 3.479585 4.927683 3.331682 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369989 0.000000 9 N 9.054767 11.118579 7.617960 0.000000 10 C 1.321463 1.358149 5.684379 9.804880 0.000000 11 C 2.203912 1.321067 5.609528 11.213231 2.085665 12 C 2.427737 3.594304 3.341577 9.958143 3.464169 13 C 3.271241 4.338220 2.938145 9.937353 4.232989 14 C 4.594968 5.837581 2.467947 10.021574 5.686649 15 C 5.701330 6.828677 3.158157 10.330161 6.702248 16 C 4.694708 6.388078 1.303779 8.880656 5.952211 17 C 5.970716 7.986571 2.304866 7.760595 7.291197 18 C 5.179645 7.298704 1.376074 6.856900 6.481156 19 C 8.123490 10.249058 6.472282 1.163106 8.961506 20 C 5.543224 7.773824 2.454793 5.390105 6.759354 21 C 6.428015 8.687579 3.724284 4.831489 7.607527 22 C 7.140823 9.393393 4.867667 3.508739 8.206805 23 C 7.074986 9.270474 5.075588 2.592414 8.036621 24 C 6.278091 8.416226 4.238682 3.510313 7.233338 25 C 5.461838 7.628919 2.857962 4.833287 6.554362 26 C 3.973122 4.237705 4.397290 11.261237 4.555878 27 C 4.306023 4.256419 5.162085 11.415143 4.607961 28 C 5.374667 4.788532 6.517170 12.725477 5.426385 29 C 6.075604 5.274466 7.189313 13.820896 6.123897 30 C 5.844860 5.255016 6.664906 13.702741 6.084061 31 C 4.863501 4.757730 5.332414 12.488343 5.351301 32 H 2.100195 2.150191 6.305851 9.492918 1.081520 33 H 3.231397 2.149503 6.096888 12.160639 3.145877 34 H 3.215205 4.952788 1.886204 8.089020 4.320767 35 H 5.083466 6.093352 3.317979 10.926395 6.121088 36 H 6.833179 8.878411 3.348575 7.721184 8.143064 37 H 6.789310 9.014135 4.065519 5.637404 8.000846 38 H 7.960755 10.200306 5.828468 3.488161 8.997992 39 H 6.553314 8.562990 4.881170 3.491554 7.378237 40 H 5.082735 7.125004 2.510178 5.649857 6.142173 41 H 4.087119 4.311842 4.908375 10.601510 4.392285 42 H 7.013997 5.981909 8.265830 14.819538 6.933736 43 H 6.649469 5.951440 7.426411 14.619586 6.870474 44 H 3.259907 3.972061 4.056101 10.893671 4.124779 45 H 2.518600 4.198820 2.740974 9.136071 3.755718 46 H 5.583563 6.837734 2.961509 9.584249 6.563034 47 H 6.612393 7.834059 3.474206 10.542282 7.678919 48 H 6.031909 6.810615 4.159310 11.274605 6.882053 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319499 1.554331 0.000000 14 C 4.742934 2.545997 1.563066 0.000000 15 C 5.808413 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952540 2.505982 1.501771 2.481234 17 C 7.157769 4.731232 4.782359 3.914766 4.693076 18 C 6.607501 4.329347 4.228258 3.662574 4.347081 19 C 10.255326 8.881935 8.854905 8.891193 9.230869 20 C 7.302617 5.296235 5.227620 4.916969 5.465817 21 C 8.277782 6.320288 6.464046 6.130406 6.765717 22 C 9.145652 7.396419 7.525149 7.324775 7.873889 23 C 9.144785 7.595418 7.558362 7.516197 7.905337 24 C 8.270994 6.769349 6.535608 6.570654 6.833223 25 C 7.307381 5.578869 5.286460 5.210647 5.525595 26 C 3.187489 2.502482 1.520228 2.534755 3.002505 27 C 3.545132 3.557046 2.528891 3.632022 3.689366 28 C 4.178252 4.690025 3.804088 4.784902 4.700326 29 C 4.499371 5.047045 4.346427 5.135894 5.141435 30 C 4.216908 4.365985 3.844299 4.425988 4.669974 31 C 3.567981 3.092198 2.557179 3.118706 3.627765 32 H 3.129982 4.451032 5.157887 6.590126 7.546890 33 H 1.080694 2.850101 3.517563 4.804601 5.818228 34 H 4.332342 2.655350 1.921439 2.481889 3.060531 35 H 4.873927 2.747860 2.170433 1.093238 2.158749 36 H 8.077258 5.684893 5.841259 4.953399 5.698797 37 H 8.520457 6.464979 6.754707 6.299429 7.054218 38 H 9.978301 8.251537 8.485354 8.259162 8.860080 39 H 8.524712 7.239019 6.883372 7.046535 7.167076 40 H 6.771585 5.112228 4.579745 4.582269 4.737707 41 H 3.838568 3.799112 2.721611 3.875426 3.839135 42 H 5.323756 6.092043 5.430716 6.189910 6.113292 43 H 4.887067 5.048847 4.694347 5.099590 5.383621 44 H 2.735367 1.090693 2.193075 2.816791 4.230336 45 H 3.311380 1.091217 2.181999 2.749841 4.184982 46 H 5.975610 4.208214 2.769953 2.165637 1.092299 47 H 6.773529 4.713259 3.507866 2.173174 1.093052 48 H 5.768973 4.234171 2.814748 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227450 1.371493 0.000000 19 C 7.727198 6.611020 5.693800 0.000000 20 C 3.590370 2.535812 1.466908 4.227001 0.000000 21 C 4.717155 3.032715 2.500881 3.717198 1.402932 22 C 5.972013 4.410614 3.771937 2.451385 2.424002 23 C 6.314825 5.206279 4.264502 1.429308 2.797693 24 C 5.531577 4.942593 3.759861 2.451935 2.424362 25 C 4.147833 3.760208 2.481728 3.718163 1.402675 26 C 3.850568 6.217688 5.717797 10.209227 6.708565 27 C 4.869856 7.216865 6.520710 10.430581 7.315169 28 C 6.130311 8.517752 7.879992 11.763735 8.699985 29 C 6.577020 8.976493 8.526249 12.819067 9.499193 30 C 5.863993 8.199381 7.934064 12.647955 9.046596 31 C 4.512832 6.827460 6.574169 11.411023 7.713872 32 H 6.739376 7.894308 6.994672 8.745342 7.059651 33 H 5.679146 7.568707 7.151864 11.172789 7.997378 34 H 2.424750 4.144301 3.120727 7.025995 3.715781 35 H 2.120861 4.271105 4.331742 9.782497 5.693997 36 H 3.492115 1.080991 2.214941 6.611381 2.941644 37 H 4.824646 2.747356 2.727750 4.584868 2.162750 38 H 6.863149 5.078824 4.648896 2.671866 3.409189 39 H 6.174702 5.882284 4.631280 2.673335 3.409523 40 H 3.765055 4.026042 2.680508 4.594612 2.152364 41 H 4.890860 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048099 9.606399 13.834810 10.572075 43 H 6.508520 8.761321 8.637665 13.546556 9.826081 44 H 3.365427 5.085523 4.956766 9.801680 6.065375 45 H 2.553872 3.867065 3.481351 8.045467 4.411937 46 H 2.756371 4.800561 4.171948 8.521955 5.053758 47 H 2.703928 4.534195 4.422470 9.434047 5.598218 48 H 3.435145 5.727667 5.398547 10.192752 6.505010 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792528 2.430228 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970778 9.003459 8.954984 7.855408 6.654590 27 C 8.633057 9.528051 9.278424 8.067618 6.997954 28 C 10.019378 10.912650 10.638098 9.406812 8.363927 29 C 10.783230 11.777601 11.630052 10.452840 9.326685 30 C 10.267802 11.365241 11.381501 10.296983 9.078120 31 C 8.911556 10.035388 10.113936 9.080412 7.826873 32 H 7.815010 8.242679 7.965923 7.218435 6.735262 33 H 9.003816 9.957518 10.011644 9.117106 8.071557 34 H 5.037907 5.927022 5.773602 4.665949 3.477672 35 H 6.797526 8.063912 8.384375 7.524870 6.151457 36 H 2.939961 4.261265 5.278518 5.289147 4.289480 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411897 3.877582 39 H 3.877737 3.412216 2.158193 1.085231 2.150759 40 H 3.399351 3.877150 3.396407 2.145499 1.084701 41 H 8.182378 8.961093 8.579663 7.317755 6.351718 42 H 11.861965 12.843976 12.667137 11.470245 10.367507 43 H 11.001599 12.151899 12.251216 11.212012 9.959659 44 H 7.011049 8.165877 8.486416 7.727035 6.498566 45 H 5.331003 6.429738 6.739301 6.040891 4.858996 46 H 6.418156 7.396988 7.259354 6.092506 4.865223 47 H 6.812559 7.961439 8.093351 7.110566 5.799021 48 H 7.820031 8.912544 8.891827 7.767232 6.490859 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409238 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525010 5.434308 6.219947 7.009745 7.080827 33 H 3.016672 3.475641 3.844180 3.842943 3.421607 34 H 3.193086 3.611552 4.998401 5.878470 5.632736 35 H 2.760325 4.046647 5.007831 5.060249 4.100074 36 H 7.271951 8.292410 9.588924 10.018009 9.196484 37 H 8.273422 9.077522 10.450576 11.100066 10.459739 38 H 9.979009 10.546924 11.932368 12.768442 12.311777 39 H 8.082413 8.108518 9.392300 10.531091 10.517891 40 H 5.845045 6.076023 7.420157 8.429822 8.270183 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733361 3.969322 4.898438 4.950038 4.022315 45 H 3.452969 4.466229 5.684613 6.107063 5.411055 46 H 3.330423 3.686639 4.789012 5.494769 5.261230 47 H 4.010465 4.750100 5.682126 6.005824 5.437566 48 H 2.665611 3.207453 3.968773 4.287158 3.890907 31 32 33 34 35 31 C 0.000000 32 H 6.388415 0.000000 33 H 2.974851 4.161635 0.000000 34 H 4.429263 4.948039 4.905854 0.000000 35 H 2.820244 7.100361 4.729304 3.486571 0.000000 36 H 7.826255 8.696691 8.495369 5.183616 5.218130 37 H 9.080013 8.276624 9.182622 5.566848 6.814244 38 H 10.967348 8.990293 10.795835 6.949300 8.936973 39 H 9.379725 7.272083 9.393667 4.964587 8.061613 40 H 7.076912 6.391932 7.492112 2.708614 5.603833 41 H 3.371056 5.069976 4.050952 3.173845 4.530288 42 H 3.392062 7.770670 4.605270 6.933632 6.069756 43 H 2.137511 7.887325 3.957581 6.553600 4.570694 44 H 2.790850 5.162018 2.696429 3.638414 2.573028 45 H 4.093713 4.605179 3.798233 2.549040 3.051991 46 H 4.262058 7.297026 6.143966 2.625830 3.063587 47 H 4.436293 8.521726 6.748877 3.875792 2.519324 48 H 3.083327 7.767553 5.618461 3.725685 2.482712 36 37 38 39 40 36 H 0.000000 37 H 2.325222 0.000000 38 H 4.727651 2.463701 0.000000 39 H 6.303085 4.962987 4.305984 0.000000 40 H 4.755943 4.301208 4.962263 2.478833 0.000000 41 H 8.189814 8.738263 10.000986 7.256711 5.387813 42 H 11.086179 12.184611 13.839218 11.506473 9.451128 43 H 9.709745 11.110092 13.067576 11.484914 9.192089 44 H 5.972016 7.013474 8.967376 8.253098 6.073585 45 H 4.766369 5.423534 7.242264 6.626367 4.570986 46 H 5.816782 6.864191 8.428458 6.312115 3.970617 47 H 5.434132 7.013628 8.902081 7.516024 5.117382 48 H 6.732833 8.113101 9.909843 8.021471 5.636979 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456955 5.946327 4.501831 0.000000 45 H 4.540991 7.162561 6.063693 1.773792 0.000000 46 H 3.524732 6.459288 6.096531 4.759945 4.396382 47 H 4.917937 6.929752 6.018900 4.919117 4.841878 48 H 3.562176 5.192651 4.591947 4.423299 4.742901 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330328 0.0738107 0.0661554 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0757069315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0213185464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= 0.000031 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3334 923. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000003273 -0.000002044 2 9 -0.000000549 -0.000001500 -0.000000899 3 9 0.000002372 0.000003118 0.000001512 4 8 0.000000699 0.000000877 0.000000439 5 7 -0.000002217 0.000000735 0.000001177 6 7 -0.000002396 0.000001414 0.000001584 7 7 -0.000002972 0.000002344 0.000002371 8 7 0.000000489 -0.000001015 -0.000000913 9 7 -0.000000071 0.000001677 0.000001129 10 6 -0.000002897 0.000002509 0.000002286 11 6 -0.000002424 0.000001287 0.000001334 12 6 -0.000001423 -0.000000209 0.000000176 13 6 0.000000075 -0.000000206 -0.000000066 14 6 0.000000913 -0.000001200 -0.000001143 15 6 0.000002444 -0.000001130 -0.000001409 16 6 0.000000412 -0.000001796 -0.000001193 17 6 -0.000000499 -0.000002879 -0.000001773 18 6 -0.000000127 -0.000001562 -0.000001070 19 6 -0.000000151 0.000001206 0.000000684 20 6 -0.000000077 -0.000000897 -0.000000670 21 6 -0.000000859 -0.000001463 -0.000000561 22 6 -0.000000874 -0.000000762 -0.000000289 23 6 0.000000056 0.000000364 0.000000328 24 6 0.000000757 0.000000932 0.000000576 25 6 0.000000815 0.000000275 -0.000000064 26 6 0.000000654 0.000000332 0.000000071 27 6 0.000001286 0.000001528 0.000000749 28 6 0.000001690 0.000002014 0.000000765 29 6 0.000001295 0.000001218 0.000000554 30 6 0.000000585 0.000000040 -0.000000076 31 6 0.000000373 -0.000000367 -0.000000482 32 1 -0.000003213 0.000003171 0.000002947 33 1 -0.000002357 0.000000916 0.000001185 34 1 0.000000575 0.000000538 0.000000102 35 1 0.000000447 -0.000002042 -0.000001446 36 1 -0.000000871 -0.000003536 -0.000002184 37 1 -0.000001518 -0.000002338 -0.000001166 38 1 -0.000001500 -0.000001138 -0.000000404 39 1 0.000001355 0.000001878 0.000000891 40 1 0.000001367 0.000000655 0.000000099 41 1 0.000001644 0.000002124 0.000001049 42 1 0.000001621 0.000001594 0.000000670 43 1 0.000000310 -0.000000572 -0.000000436 44 1 -0.000001911 -0.000001067 -0.000000144 45 1 -0.000001823 -0.000000729 -0.000000042 46 1 0.000002958 -0.000000336 -0.000000940 47 1 0.000002971 -0.000001905 -0.000002010 48 1 0.000002845 -0.000000822 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001480 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 0.000000040 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= 3.55D-11 DEPred=-1.67D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.46235835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 0.00000 0.00000 0.00000 0.00000 3.28105 R2 3.24174 -0.00000 0.00000 -0.00000 -0.00000 3.24174 R3 2.56328 0.00000 0.00000 0.00000 0.00000 2.56328 R4 2.54194 -0.00000 0.00000 -0.00000 -0.00000 2.54194 R5 2.65303 -0.00000 0.00000 0.00000 0.00000 2.65303 R6 1.84785 -0.00000 0.00000 -0.00000 -0.00000 1.84785 R7 2.54929 -0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 0.00000 0.00000 0.00000 0.00000 2.54255 R9 2.72393 -0.00000 0.00000 -0.00000 -0.00000 2.72393 R10 2.49720 0.00000 0.00000 0.00000 0.00000 2.49720 R11 2.56653 -0.00000 0.00000 -0.00000 -0.00000 2.56653 R12 2.49645 -0.00000 0.00000 -0.00000 -0.00000 2.49645 R13 2.46378 -0.00000 0.00000 -0.00000 -0.00000 2.46378 R14 2.60040 0.00000 0.00000 0.00000 0.00000 2.60040 R15 2.19795 -0.00000 0.00000 0.00000 0.00000 2.19795 R16 2.04378 -0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04222 0.00000 0.00000 -0.00000 -0.00000 2.04221 R18 2.93726 0.00000 0.00000 0.00000 0.00000 2.93726 R19 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R20 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R21 2.95377 -0.00000 0.00000 -0.00000 -0.00000 2.95377 R22 2.87281 0.00000 0.00000 0.00000 0.00000 2.87281 R23 2.89689 0.00000 0.00000 0.00000 0.00000 2.89689 R24 2.83794 0.00000 0.00000 0.00000 0.00000 2.83794 R25 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R26 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R27 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.59175 0.00000 0.00000 0.00000 0.00000 2.59175 R30 2.04278 -0.00000 0.00000 -0.00000 -0.00000 2.04278 R31 2.77205 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70100 -0.00000 0.00000 -0.00000 -0.00000 2.70100 R33 2.65116 0.00000 0.00000 0.00000 0.00000 2.65116 R34 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R35 2.61888 -0.00000 0.00000 -0.00000 -0.00000 2.61888 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R38 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05062 R39 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R40 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R41 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R42 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R43 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R44 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R45 2.62219 0.00000 0.00000 0.00000 0.00000 2.62219 R46 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R47 2.62278 -0.00000 0.00000 -0.00000 -0.00000 2.62278 R48 2.63024 -0.00000 0.00000 -0.00000 -0.00000 2.63024 R49 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R50 2.61993 -0.00000 0.00000 -0.00000 -0.00000 2.61993 R51 2.05025 -0.00000 0.00000 -0.00000 -0.00000 2.05025 A1 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A2 1.85307 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.030479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995936 7.979336 6.700014 2 9 0 -2.025396 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097042 10.862110 5.947819 7 7 0 2.723938 12.460355 4.473064 8 7 0 -0.528070 7.361688 6.474258 9 7 0 3.815126 4.275759 11.919164 10 6 0 3.051930 11.675309 5.531691 11 6 0 1.478433 12.094210 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861453 10.892576 23 6 0 2.036641 5.325517 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331174 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763064 10.931693 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018662 11.706863 6.015548 33 1 0 0.832319 12.479272 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985538 6.858372 10.482487 38 1 0 0.698623 5.841807 11.965730 39 1 0 3.168221 4.945582 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058751 4.865907 45 1 0 -0.284876 10.075114 6.172403 46 1 0 -0.491644 6.482799 3.646400 47 1 0 -2.267373 6.486088 3.597063 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494765 2.820818 0.000000 6 N 5.900391 5.172102 6.070834 3.049362 1.349025 7 N 7.599724 5.296342 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058115 10 C 7.183445 5.820905 5.936124 3.981185 2.079912 11 C 6.562100 3.992309 5.022230 3.733595 1.345459 12 C 4.052534 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523715 4.946850 5.864756 18 C 2.542175 6.307131 8.760775 4.033853 5.280176 19 C 8.185551 11.506149 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919421 4.408843 6.047603 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972926 6.895240 6.558662 4.701455 3.121802 33 H 6.741814 3.376792 4.812246 4.220644 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783316 37 H 4.427794 8.671801 11.301130 6.508288 7.186924 38 H 6.778389 10.746542 12.590847 7.903404 8.684977 39 H 7.116041 9.694845 9.675301 5.733476 7.398484 40 H 4.910520 7.321657 7.927356 3.573640 5.574302 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116295 2.312028 6.117382 3.363946 2.073313 45 H 3.467061 3.840519 6.736785 2.723479 2.044203 46 H 4.223229 4.648317 5.540783 2.597672 5.136546 47 H 3.519786 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054767 11.118576 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330163 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952212 17 C 5.970723 7.986579 2.304866 7.760596 7.291204 18 C 5.179649 7.298707 1.376074 6.856900 6.481159 19 C 8.123490 10.249055 6.472282 1.163106 8.961504 20 C 5.543228 7.773826 2.454793 5.390105 6.759357 21 C 6.428045 8.687609 3.724288 4.831489 7.607558 22 C 7.140849 9.393419 4.867670 3.508739 8.206833 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278065 8.416196 4.238681 3.510313 7.233307 25 C 5.461809 7.628888 2.857959 4.833288 6.554330 26 C 3.973126 4.237703 4.397291 11.261238 4.555880 27 C 4.306030 4.256418 5.162084 11.415144 4.607966 28 C 5.374675 4.788533 6.517169 12.725478 5.426391 29 C 6.075610 5.274468 7.189313 13.820897 6.123903 30 C 5.844865 5.255018 6.664907 13.702743 6.084065 31 C 4.863505 4.757730 5.332415 12.488345 5.351303 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952783 1.886205 8.089022 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833187 8.878422 3.348575 7.721188 8.143073 37 H 6.789361 9.014188 4.065526 5.637403 8.000900 38 H 7.960796 10.200350 5.828472 3.488160 8.998036 39 H 6.553268 8.562937 4.881167 3.491555 7.378182 40 H 5.082680 7.124946 2.510173 5.649857 6.142113 41 H 4.087127 4.311840 4.908374 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819539 6.933743 43 H 6.649473 5.951442 7.426412 14.619588 6.870478 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583564 6.837727 2.961511 9.584254 6.563032 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157778 4.731239 4.782363 3.914766 4.693073 18 C 6.607506 4.329352 4.228261 3.662575 4.347080 19 C 10.255325 8.881936 8.854906 8.891195 9.230872 20 C 7.302620 5.296238 5.227623 4.916970 5.465818 21 C 8.277810 6.320310 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324780 7.873888 23 C 9.144786 7.595420 7.558364 7.516199 7.905339 24 C 8.270969 6.769333 6.535599 6.570653 6.833229 25 C 7.307354 5.578851 5.286449 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077268 5.684901 5.841262 4.953399 5.698793 37 H 8.520506 6.465017 6.754730 6.299438 7.054214 38 H 9.978340 8.251565 8.485371 8.259167 8.860077 39 H 8.524667 7.238992 6.883355 7.046531 7.167085 40 H 6.771533 5.112192 4.579721 4.582264 4.737718 41 H 3.838564 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972016 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718162 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574172 11.411026 7.713875 32 H 6.739376 7.894315 6.994675 8.745339 7.059653 33 H 5.679147 7.568716 7.151868 11.172788 7.997381 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365429 5.085530 4.956770 9.801681 6.065378 45 H 2.553874 3.867074 3.481356 8.045468 4.411941 46 H 2.756371 4.800559 4.171948 8.521960 5.053760 47 H 2.703925 4.534188 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003471 8.954986 7.855399 6.654579 27 C 8.633069 9.528062 9.278425 8.067607 6.997942 28 C 10.019391 10.912661 10.638099 9.406802 8.363915 29 C 10.783243 11.777613 11.630053 10.452830 9.326675 30 C 10.267816 11.365253 11.381504 10.296974 9.078110 31 C 8.911570 10.035400 10.113939 9.080404 7.826864 32 H 7.815042 8.242708 7.965921 7.218401 6.735228 33 H 9.003843 9.957541 10.011644 9.117083 8.071533 34 H 5.037919 5.927033 5.773605 4.665940 3.477660 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182389 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843987 12.667138 11.470235 10.367496 43 H 11.001613 12.151911 12.251218 11.212004 9.959650 44 H 7.011070 8.165894 8.486418 7.727020 6.498550 45 H 5.331027 6.429757 6.739303 6.040874 4.858977 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093351 7.110574 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219955 7.009752 7.080832 33 H 3.016664 3.475632 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273445 9.077544 10.450598 11.100089 10.459763 38 H 9.979026 10.546942 11.932386 12.768461 12.311796 39 H 8.082396 8.108498 9.392280 10.531072 10.517874 40 H 5.845022 6.075998 7.420133 8.429800 8.270163 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826259 8.696699 8.495380 5.183619 5.218129 37 H 9.080037 8.276680 9.182670 5.566869 6.814254 38 H 10.967367 8.990340 10.795872 6.949316 8.936979 39 H 9.379708 7.272023 9.393625 4.964571 8.061608 40 H 7.076892 6.391869 7.492065 2.708585 5.603827 41 H 3.371056 5.069982 4.050943 3.173843 4.530287 42 H 3.392062 7.770678 4.605266 6.933631 6.069756 43 H 2.137511 7.887329 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638413 2.573029 45 H 4.093715 4.605177 3.798236 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738283 10.001002 7.256689 5.387785 42 H 11.086180 12.184634 13.839236 11.506454 9.451106 43 H 9.709748 11.110116 13.067595 11.484897 9.192070 44 H 5.972022 7.013511 8.967402 8.253072 6.073554 45 H 4.766379 5.423576 7.242292 6.626338 4.570948 46 H 5.816780 6.864187 8.428455 6.312127 3.970633 47 H 5.434124 7.013612 8.902068 7.516038 5.117401 48 H 6.732828 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.0754721363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.0210837612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-37142.chk" B after Tr= -0.000022 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1355 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3093 1475. Error on total polarization charges = 0.00851 SCF Done: E(RAPFD) = -1794.25898743 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 -0.000000250 -0.000003272 -0.000002181 2 9 -0.000000387 -0.000001562 -0.000000911 3 9 0.000002389 0.000003123 0.000001478 4 8 0.000000713 0.000000843 0.000000388 5 7 -0.000002114 0.000000791 0.000000929 6 7 -0.000002383 0.000001518 0.000001624 7 7 -0.000002972 0.000002387 0.000002280 8 7 0.000000415 -0.000000997 -0.000000670 9 7 -0.000000031 0.000001680 0.000001157 10 6 -0.000002859 0.000002372 0.000002367 11 6 -0.000002496 0.000001335 0.000001575 12 6 -0.000001550 -0.000000456 0.000000089 13 6 0.000000220 -0.000000034 -0.000000137 14 6 0.000000803 -0.000001356 -0.000001046 15 6 0.000002526 -0.000001068 -0.000001315 16 6 0.000000345 -0.000001720 -0.000001298 17 6 -0.000000375 -0.000002861 -0.000001835 18 6 -0.000000002 -0.000001668 -0.000001044 19 6 0.000000013 0.000001065 0.000000829 20 6 -0.000000062 -0.000000919 -0.000000586 21 6 -0.000000861 -0.000001384 -0.000000838 22 6 -0.000000887 -0.000000721 -0.000000265 23 6 -0.000000147 0.000000487 0.000000271 24 6 0.000000724 0.000000946 0.000000331 25 6 0.000000677 0.000000263 0.000000051 26 6 0.000000579 0.000000367 0.000000086 27 6 0.000001377 0.000001557 0.000000664 28 6 0.000001675 0.000001940 0.000000972 29 6 0.000001353 0.000001248 0.000000458 30 6 0.000000610 0.000000052 -0.000000147 31 6 0.000000154 -0.000000365 -0.000000194 32 1 -0.000003189 0.000003204 0.000002921 33 1 -0.000002347 0.000000887 0.000001203 34 1 0.000000590 0.000000470 0.000000251 35 1 0.000000404 -0.000002004 -0.000001461 36 1 -0.000000813 -0.000003564 -0.000002157 37 1 -0.000001519 -0.000002299 -0.000001164 38 1 -0.000001485 -0.000001127 -0.000000371 39 1 0.000001366 0.000001840 0.000000908 40 1 0.000001355 0.000000644 0.000000098 41 1 0.000001609 0.000002153 0.000001010 42 1 0.000001607 0.000001603 0.000000662 43 1 0.000000289 -0.000000560 -0.000000457 44 1 -0.000001941 -0.000001028 -0.000000262 45 1 -0.000001827 -0.000000719 -0.000000010 46 1 0.000002912 -0.000000338 -0.000000962 47 1 0.000002945 -0.000001933 -0.000002025 48 1 0.000002846 -0.000000820 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000033 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.73D-12 DEPred=-8.03D-12 R=-3.40D-01 Trust test=-3.40D-01 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00266 0.00316 0.00362 0.00459 0.00856 Eigenvalues --- 0.00904 0.01071 0.01446 0.01583 0.01651 Eigenvalues --- 0.01811 0.01908 0.02047 0.02065 0.02125 Eigenvalues --- 0.02139 0.02160 0.02172 0.02178 0.02193 Eigenvalues --- 0.02196 0.02204 0.02217 0.02223 0.02227 Eigenvalues --- 0.02243 0.02244 0.02281 0.02312 0.02440 Eigenvalues --- 0.02492 0.02570 0.03148 0.03449 0.04528 Eigenvalues --- 0.04841 0.04855 0.05171 0.05531 0.05575 Eigenvalues --- 0.05647 0.06030 0.06306 0.06695 0.06865 Eigenvalues --- 0.07513 0.08421 0.08494 0.09465 0.12576 Eigenvalues --- 0.15066 0.15766 0.15807 0.15918 0.15998 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16028 0.16076 0.16156 0.16937 0.18396 Eigenvalues --- 0.19407 0.19566 0.20999 0.22056 0.22234 Eigenvalues --- 0.22707 0.22996 0.23461 0.23764 0.23983 Eigenvalues --- 0.24435 0.24687 0.24890 0.25009 0.25039 Eigenvalues --- 0.25105 0.25407 0.25856 0.26014 0.27509 Eigenvalues --- 0.28943 0.29694 0.30293 0.30417 0.31038 Eigenvalues --- 0.31601 0.33322 0.34441 0.34475 0.34560 Eigenvalues --- 0.34687 0.34822 0.35014 0.35084 0.35318 Eigenvalues --- 0.35362 0.35392 0.35412 0.35432 0.35517 Eigenvalues --- 0.35770 0.35938 0.36468 0.36586 0.37095 Eigenvalues --- 0.40598 0.41338 0.42087 0.42196 0.42335 Eigenvalues --- 0.43162 0.43916 0.45387 0.45892 0.46415 Eigenvalues --- 0.46622 0.46922 0.47101 0.47343 0.47487 Eigenvalues --- 0.47885 0.47919 0.49206 0.50995 0.52294 Eigenvalues --- 0.52940 0.53988 0.54757 0.55862 0.59403 Eigenvalues --- 0.64580 0.67548 1.27533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.77975972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.66429965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00000 0.00000 -0.00000 -0.00000 3.28105 R2 3.24174 0.00000 0.00000 0.00000 0.00000 3.24174 R3 2.56328 -0.00000 0.00000 -0.00000 -0.00000 2.56328 R4 2.54194 0.00000 0.00000 0.00000 0.00000 2.54194 R5 2.65303 0.00000 0.00000 -0.00000 -0.00000 2.65303 R6 1.84785 0.00000 0.00000 0.00000 0.00000 1.84785 R7 2.54929 0.00000 0.00000 0.00000 0.00000 2.54929 R8 2.54255 -0.00000 0.00000 -0.00000 -0.00000 2.54255 R9 2.72393 0.00000 0.00000 0.00000 0.00000 2.72393 R10 2.49720 -0.00000 0.00000 -0.00000 -0.00000 2.49720 R11 2.56653 0.00000 0.00000 0.00000 0.00000 2.56653 R12 2.49645 -0.00000 0.00000 0.00000 0.00000 2.49645 R13 2.46378 0.00000 0.00000 0.00000 0.00000 2.46378 R14 2.60040 -0.00000 0.00000 -0.00000 -0.00000 2.60040 R15 2.19795 0.00000 0.00000 -0.00000 -0.00000 2.19795 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04221 -0.00000 0.00000 0.00000 0.00000 2.04221 R18 2.93726 -0.00000 0.00000 -0.00000 -0.00000 2.93726 R19 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R20 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R21 2.95377 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.87281 -0.00000 0.00000 -0.00000 -0.00000 2.87281 R23 2.89689 -0.00000 0.00000 -0.00000 -0.00000 2.89689 R24 2.83794 -0.00000 0.00000 -0.00000 -0.00000 2.83794 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R26 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R27 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.59175 -0.00000 0.00000 -0.00000 -0.00000 2.59175 R30 2.04278 -0.00000 0.00000 0.00000 0.00000 2.04278 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77205 R32 2.70100 0.00000 0.00000 0.00000 0.00000 2.70100 R33 2.65116 -0.00000 0.00000 -0.00000 -0.00000 2.65116 R34 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R35 2.61888 0.00000 0.00000 0.00000 0.00000 2.61888 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R38 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R39 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R40 2.62043 -0.00000 0.00000 -0.00000 -0.00000 2.62043 R41 2.05079 0.00000 0.00000 0.00000 0.00000 2.05079 R42 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R43 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R44 2.63917 -0.00000 0.00000 -0.00000 -0.00000 2.63917 R45 2.62219 -0.00000 0.00000 -0.00000 -0.00000 2.62219 R46 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R47 2.62278 0.00000 0.00000 0.00000 0.00000 2.62278 R48 2.63024 0.00000 0.00000 0.00000 0.00000 2.63024 R49 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R50 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R51 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 1.56402 -0.00000 0.00000 -0.00000 -0.00000 1.56402 A2 1.85307 0.00000 0.00000 0.00000 0.00000 1.85307 A3 1.91562 -0.00000 0.00000 -0.00000 -0.00000 1.91562 A4 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A5 2.25341 0.00000 0.00000 -0.00000 -0.00000 2.25341 A6 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A7 1.78427 0.00000 0.00000 -0.00000 -0.00000 1.78427 A8 1.96198 0.00000 0.00000 -0.00000 -0.00000 1.96198 A9 2.01158 -0.00000 0.00000 -0.00000 -0.00000 2.01158 A10 2.12114 0.00000 0.00000 0.00000 0.00000 2.12114 A11 2.15044 -0.00000 0.00000 -0.00000 -0.00000 2.15044 A12 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A13 2.14380 -0.00000 0.00000 -0.00000 -0.00000 2.14380 A14 2.21169 -0.00000 0.00000 0.00000 0.00000 2.21169 A15 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A16 1.90495 -0.00000 0.00000 -0.00000 -0.00000 1.90495 A17 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A18 1.93382 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A19 1.91805 -0.00000 0.00000 0.00000 0.00000 1.91805 A20 1.89841 0.00000 0.00000 0.00000 0.00000 1.89841 A21 1.91772 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.32996 D67 0.27576 -0.00000 0.00000 -0.00001 -0.00001 0.27576 D68 -2.86661 0.00000 0.00000 -0.00000 -0.00000 -2.86661 D69 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D70 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D71 3.09987 0.00000 0.00000 -0.00000 -0.00000 3.09987 D72 -0.02914 -0.00000 0.00000 -0.00000 -0.00000 -0.02914 D73 2.85501 -0.00000 0.00000 -0.00002 -0.00002 2.85498 D74 -0.28480 -0.00000 0.00000 -0.00002 -0.00002 -0.28482 D75 -0.29978 -0.00000 0.00000 -0.00002 -0.00002 -0.29980 D76 2.84360 -0.00000 0.00000 -0.00002 -0.00002 2.84357 D77 3.13188 0.00000 0.00000 -0.00000 -0.00000 3.13188 D78 -0.03021 -0.00000 0.00000 -0.00000 -0.00000 -0.03021 D79 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D80 3.10961 -0.00000 0.00000 -0.00000 -0.00000 3.10961 D81 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D82 -0.00176 -0.00000 0.00000 0.00000 0.00000 -0.00176 D83 0.00806 0.00000 0.00000 0.00000 0.00000 0.00806 D84 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D85 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D86 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D87 -3.11443 -0.00000 0.00000 0.00000 0.00000 -3.11442 D88 0.01694 0.00000 0.00000 0.00000 0.00000 0.01694 D89 3.13925 0.00000 0.00000 -0.00000 -0.00000 3.13925 D90 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D91 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D92 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D93 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00460 0.00000 0.00000 -0.00000 -0.00000 -0.00460 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D97 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D98 -3.13357 0.00000 0.00000 -0.00000 -0.00000 -3.13358 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D101 -3.10258 0.00000 0.00000 0.00000 0.00000 -3.10258 D102 0.03111 0.00000 0.00000 0.00000 0.00000 0.03111 D103 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D104 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13433 D105 -0.02917 -0.00000 0.00000 -0.00000 -0.00000 -0.02917 D106 3.10103 -0.00000 0.00000 -0.00000 -0.00000 3.10103 D107 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D108 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D109 3.13983 -0.00000 0.00000 0.00000 0.00000 3.13983 D110 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D111 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D112 -3.13308 0.00000 0.00000 -0.00000 -0.00000 -3.13308 D113 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D114 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D115 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D116 3.13952 -0.00000 0.00000 0.00000 0.00000 3.13952 D117 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D118 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D119 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D120 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D121 3.13114 -0.00000 0.00000 -0.00000 -0.00000 3.13114 D122 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D123 -0.00966 -0.00000 0.00000 -0.00000 -0.00000 -0.00966 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 0.000016 0.000004 NO Predicted change in Energy=-5.741569D-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) 1.7363 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7155 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3564 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3451 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4039 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9778 -DE/DX = 0.0 ! ! R7 R(5,6) 1.349 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3455 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4414 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3581 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3211 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3038 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3761 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1631 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0807 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5543 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0907 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0912 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5631 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5202 -DE/DX = 0.0 ! ! R23 R(14,15) 1.533 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5018 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0932 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0923 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3715 -DE/DX = 0.0 ! ! R30 R(17,36) 1.081 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4669 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4293 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4029 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4027 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4028 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0851 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3867 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0852 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0847 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3947 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3966 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3876 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3879 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3919 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3864 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0849 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6117 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.1729 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7571 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8843 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.1109 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3061 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2309 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4132 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2552 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5322 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.211 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4472 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8308 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7207 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2961 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.1458 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.8192 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7999 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.896 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7711 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8772 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5894 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2814 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5125 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.9588 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5821 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0945 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.6855 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.2882 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6882 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4307 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6044 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0268 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5785 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4655 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7556 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5043 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4536 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5429 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.4077 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.0493 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3829 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8366 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7619 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.043 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3798 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5734 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2358 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.712 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0521 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7298 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1724 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0876 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6947 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4559 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8467 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8926 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0009 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1062 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6949 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.857 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4478 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7192 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2876 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9915 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2945 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4376 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2294 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9761 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5724 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4499 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6826 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9931 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.3241 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2539 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2725 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4736 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2949 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4599 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2453 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3875 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6879 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9216 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.959 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0723 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.023 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.9825 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4409 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1244 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.4309 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.5817 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.2565 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5261 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.307 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6347 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.7556 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.8604 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.5299 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.6912 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.7083 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.2697 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.9743 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.6262 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.0647 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2679 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2897 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0942 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6436 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4309 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.9783 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4851 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.5552 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8463 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8186 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.3118 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.97 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.9594 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9547 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.3871 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.6836 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.8101 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.8481 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.9187 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.3228 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.1118 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.5226 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.4484 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1171 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2486 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.3653 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.2002 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.8345 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.1225 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8055 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.7837 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8993 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.8019 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5151 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5475 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7065 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.2271 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.8855 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.2735 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.34 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.0674 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7736 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2929 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.9693 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.075 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.7548 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2008 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.7997 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2446 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8109 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9105 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6092 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.6694 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5785 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3192 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1775 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.9247 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4437 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.731 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6579 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1674 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.638 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1009 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.462 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9991 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3945 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8083 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4434 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9705 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8657 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0705 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4482 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3469 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9417 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1354 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2634 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9304 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0068 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5406 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7983 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2644 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.7647 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.7827 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0362 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5836 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.6714 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.6761 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4215 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0741 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8991 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0314 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.3557 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.512 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9302 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0137 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0629 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.881 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0256 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9794 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9176 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0362 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4013 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0434 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5535 -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 -2.995936 7.979336 6.700014 2 9 0 -2.025396 10.793241 2.825096 3 9 0 2.451663 9.492844 0.044060 4 8 0 1.048677 8.394975 4.494279 5 7 0 1.086027 11.149278 5.102094 6 7 0 2.097042 10.862110 5.947819 7 7 0 2.723938 12.460355 4.473064 8 7 0 -0.528070 7.361688 6.474258 9 7 0 3.815126 4.275759 11.919164 10 6 0 3.051930 11.675309 5.531691 11 6 0 1.478433 12.094210 4.228377 12 6 0 -0.145745 10.401606 5.140512 13 6 0 -0.086174 9.166726 4.198457 14 6 0 -1.387629 8.317744 4.367629 15 6 0 -1.372945 7.095182 3.442900 16 6 0 -1.517968 7.870663 5.795371 17 6 0 -2.201399 7.295545 8.057925 18 6 0 -0.887283 7.037199 7.762377 19 6 0 3.017751 4.747224 11.215795 20 6 0 0.113349 6.455741 8.663744 21 6 0 -0.088985 6.423675 10.051639 22 6 0 0.858280 5.861453 10.892576 23 6 0 2.036641 5.325517 10.352126 24 6 0 2.254667 5.360351 8.967737 25 6 0 1.298030 5.921808 8.135592 26 6 0 0.055862 9.646919 2.763071 27 6 0 1.196454 9.331174 2.025184 28 6 0 1.340230 9.811701 0.731402 29 6 0 0.380225 10.610017 0.125274 30 6 0 -0.763064 10.931693 0.851017 31 6 0 -0.904335 10.449555 2.143189 32 1 0 4.018662 11.706863 6.015548 33 1 0 0.832319 12.479272 3.452386 34 1 0 0.863560 7.954280 5.347328 35 1 0 -2.244386 8.950301 4.120632 36 1 0 -2.739354 7.102434 8.975451 37 1 0 -0.985538 6.858372 10.482487 38 1 0 0.698623 5.841807 11.965730 39 1 0 3.168221 4.945582 8.554078 40 1 0 1.458411 5.944587 7.063056 41 1 0 1.968571 8.716725 2.471410 42 1 0 0.527755 10.969056 -0.887541 43 1 0 -1.546209 11.552202 0.428219 44 1 0 -0.971798 11.058751 4.865907 45 1 0 -0.284876 10.075114 6.172403 46 1 0 -0.491644 6.482799 3.646400 47 1 0 -2.267373 6.486088 3.597063 48 1 0 -1.343695 7.408181 2.395965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886205 0.000000 3 F 8.733199 5.428559 0.000000 4 O 4.625681 4.241200 4.793551 0.000000 5 N 5.409650 3.872007 5.494765 2.820818 0.000000 6 N 5.900391 5.172102 6.070834 3.049362 1.349025 7 N 7.599724 5.296342 5.338195 4.397075 2.190286 8 N 2.553981 5.228185 7.400545 2.733886 4.339813 9 N 9.345939 12.621068 13.042052 8.930292 10.058115 10 C 7.183445 5.820905 5.936124 3.981185 2.079912 11 C 6.562100 3.992309 5.022230 3.733595 1.345459 12 C 4.052534 3.007926 5.791908 2.422980 1.441441 13 C 4.016765 2.879628 4.879137 1.403922 2.474091 14 C 2.853278 2.985673 5.900362 2.440818 3.830926 15 C 3.744946 3.805656 5.650533 2.942637 5.023461 16 C 1.736254 4.197795 7.174052 2.924964 4.243906 17 C 1.715453 6.296614 9.523715 4.946850 5.864756 18 C 2.542175 6.307131 8.760775 4.033853 5.280176 19 C 8.185551 11.506149 12.151091 7.896969 9.060639 20 C 3.980607 7.581421 9.433486 4.692538 5.971661 21 C 4.701471 8.664047 10.771552 6.005377 6.943340 22 C 6.076017 9.885462 11.550591 6.884271 7.844911 23 C 6.760733 10.151470 11.126324 6.686705 7.898272 24 C 6.290507 9.250258 9.836072 5.538518 7.058370 25 C 4.973173 7.935830 8.919421 4.408843 6.047603 26 C 5.252983 2.376876 3.627205 2.355871 2.964684 27 C 6.423211 3.627370 2.350859 2.644756 3.575621 28 C 7.601594 4.083432 1.345136 4.031297 4.577846 29 C 7.845135 3.620721 2.354894 4.943828 5.055462 30 C 6.921914 2.347262 3.613300 4.794861 4.640920 31 C 5.589404 1.356428 4.072390 3.682822 3.634043 32 H 7.972926 6.895240 6.558662 4.701455 3.121802 33 H 6.741814 3.376792 4.812246 4.220644 2.134195 34 H 4.089756 4.771523 5.745773 0.977842 3.212109 35 H 2.856714 2.263360 6.242249 3.360396 4.109796 36 H 2.452021 7.208236 10.603323 6.008390 6.783316 37 H 4.427794 8.671801 11.301130 6.508288 7.186924 38 H 6.778389 10.746542 12.590847 7.903404 8.684977 39 H 7.116041 9.694845 9.675301 5.733476 7.398484 40 H 4.910520 7.321657 7.927356 3.573640 5.574302 41 H 6.562863 4.515395 2.593793 2.245379 3.690080 42 H 8.884021 4.509231 2.597788 5.988425 6.018295 43 H 7.362234 2.559426 4.513481 5.764925 5.379231 44 H 4.116295 2.312028 6.117382 3.363946 2.073313 45 H 3.467061 3.840519 6.736785 2.723479 2.044203 46 H 4.223229 4.648317 5.540783 2.597672 5.136546 47 H 3.519786 4.382471 6.628251 3.930017 5.937655 48 H 4.645531 3.479584 4.927679 3.331685 5.217517 6 7 8 9 10 6 N 0.000000 7 N 2.263248 0.000000 8 N 4.406961 6.369987 0.000000 9 N 9.054767 11.118576 7.617960 0.000000 10 C 1.321463 1.358149 5.684378 9.804878 0.000000 11 C 2.203912 1.321067 5.609527 11.213230 2.085665 12 C 2.427737 3.594303 3.341579 9.958144 3.464169 13 C 3.271243 4.338218 2.938146 9.937355 4.232989 14 C 4.594968 5.837579 2.467948 10.021576 5.686648 15 C 5.701332 6.828673 3.158159 10.330163 6.702248 16 C 4.694709 6.388078 1.303779 8.880657 5.952212 17 C 5.970723 7.986579 2.304866 7.760596 7.291204 18 C 5.179649 7.298707 1.376074 6.856900 6.481159 19 C 8.123490 10.249055 6.472282 1.163106 8.961504 20 C 5.543228 7.773826 2.454793 5.390105 6.759357 21 C 6.428045 8.687609 3.724288 4.831489 7.607558 22 C 7.140849 9.393419 4.867670 3.508739 8.206833 23 C 7.074987 9.270473 5.075589 2.592414 8.036620 24 C 6.278065 8.416196 4.238681 3.510313 7.233307 25 C 5.461809 7.628888 2.857959 4.833288 6.554330 26 C 3.973126 4.237703 4.397291 11.261238 4.555880 27 C 4.306030 4.256418 5.162084 11.415144 4.607966 28 C 5.374675 4.788533 6.517169 12.725478 5.426391 29 C 6.075610 5.274468 7.189313 13.820897 6.123903 30 C 5.844865 5.255018 6.664907 13.702743 6.084065 31 C 4.863505 4.757730 5.332415 12.488345 5.351303 32 H 2.100195 2.150191 6.305849 9.492914 1.081520 33 H 3.231397 2.149503 6.096887 12.160638 3.145877 34 H 3.215206 4.952783 1.886205 8.089022 4.320765 35 H 5.083466 6.093351 3.317979 10.926396 6.121088 36 H 6.833187 8.878422 3.348575 7.721188 8.143073 37 H 6.789361 9.014188 4.065526 5.637403 8.000900 38 H 7.960796 10.200350 5.828472 3.488160 8.998036 39 H 6.553268 8.562937 4.881167 3.491555 7.378182 40 H 5.082680 7.124946 2.510173 5.649857 6.142113 41 H 4.087127 4.311840 4.908374 10.601510 4.392289 42 H 7.014004 5.981912 8.265830 14.819539 6.933743 43 H 6.649473 5.951442 7.426412 14.619588 6.870478 44 H 3.259906 3.972063 4.056101 10.893671 4.124779 45 H 2.518598 4.198820 2.740974 9.136072 3.755717 46 H 5.583564 6.837727 2.961511 9.584254 6.563032 47 H 6.612393 7.834056 3.474205 10.542282 7.678918 48 H 6.031912 6.810612 4.159312 11.274609 6.882054 11 12 13 14 15 11 C 0.000000 12 C 2.516913 0.000000 13 C 3.319496 1.554332 0.000000 14 C 4.742931 2.545998 1.563066 0.000000 15 C 5.808409 3.914121 2.553026 1.532970 0.000000 16 C 5.410382 2.952542 2.505983 1.501771 2.481234 17 C 7.157778 4.731239 4.782363 3.914766 4.693073 18 C 6.607506 4.329352 4.228261 3.662575 4.347080 19 C 10.255325 8.881936 8.854906 8.891195 9.230872 20 C 7.302620 5.296238 5.227623 4.916970 5.465818 21 C 8.277810 6.320310 6.464060 6.130411 6.765715 22 C 9.145676 7.396438 7.525161 7.324780 7.873888 23 C 9.144786 7.595420 7.558364 7.516199 7.905339 24 C 8.270969 6.769333 6.535599 6.570653 6.833229 25 C 7.307354 5.578851 5.286449 5.210644 5.525601 26 C 3.187485 2.502484 1.520228 2.534755 3.002503 27 C 3.545128 3.557048 2.528891 3.632020 3.689362 28 C 4.178251 4.690028 3.804088 4.784900 4.700321 29 C 4.499371 5.047047 4.346427 5.135893 5.141431 30 C 4.216908 4.365987 3.844300 4.425988 4.669971 31 C 3.567979 3.092200 2.557179 3.118706 3.627764 32 H 3.129982 4.451031 5.157887 6.590125 7.546891 33 H 1.080694 2.850101 3.517558 4.804597 5.818222 34 H 4.332337 2.655349 1.921439 2.481888 3.060531 35 H 4.873926 2.747860 2.170432 1.093238 2.158749 36 H 8.077268 5.684901 5.841262 4.953399 5.698793 37 H 8.520506 6.465017 6.754730 6.299438 7.054214 38 H 9.978340 8.251565 8.485371 8.259167 8.860077 39 H 8.524667 7.238992 6.883355 7.046531 7.167085 40 H 6.771533 5.112192 4.579721 4.582264 4.737718 41 H 3.838564 3.799114 2.721611 3.875424 3.839131 42 H 5.323756 6.092046 5.430716 6.189908 6.113288 43 H 4.887068 5.048849 4.694347 5.099590 5.383619 44 H 2.735370 1.090693 2.193076 2.816792 4.230337 45 H 3.311381 1.091217 2.181999 2.749841 4.184983 46 H 5.975602 4.208213 2.769952 2.165637 1.092299 47 H 6.773525 4.713260 3.507866 2.173174 1.093052 48 H 5.768969 4.234172 2.814749 2.171795 1.093113 16 17 18 19 20 16 C 0.000000 17 C 2.432486 0.000000 18 C 2.227451 1.371493 0.000000 19 C 7.727198 6.611022 5.693800 0.000000 20 C 3.590370 2.535813 1.466908 4.227001 0.000000 21 C 4.717158 3.032713 2.500882 3.717197 1.402933 22 C 5.972016 4.410613 3.771937 2.451385 2.424003 23 C 6.314826 5.206281 4.264503 1.429308 2.797694 24 C 5.531576 4.942597 3.759862 2.451935 2.424362 25 C 4.147832 3.760211 2.481729 3.718162 1.402675 26 C 3.850568 6.217690 5.717799 10.209228 6.708567 27 C 4.869855 7.216866 6.520711 10.430582 7.315170 28 C 6.130310 8.517753 7.879993 11.763736 8.699986 29 C 6.577020 8.976494 8.526250 12.819068 9.499194 30 C 5.863993 8.199384 7.934066 12.647957 9.046598 31 C 4.512834 6.827464 6.574172 11.411026 7.713875 32 H 6.739376 7.894315 6.994675 8.745339 7.059653 33 H 5.679147 7.568716 7.151868 11.172788 7.997381 34 H 2.424750 4.144303 3.120729 7.025997 3.715784 35 H 2.120861 4.271105 4.331743 9.782498 5.693998 36 H 3.492115 1.080991 2.214942 6.611384 2.941647 37 H 4.824652 2.747351 2.727752 4.584867 2.162750 38 H 6.863152 5.078821 4.648896 2.671866 3.409189 39 H 6.174700 5.882288 4.631281 2.673335 3.409523 40 H 3.765053 4.026048 2.680510 4.594611 2.152365 41 H 4.890858 7.114602 6.242680 9.660330 6.848278 42 H 7.645021 10.048101 9.606400 13.834811 10.572076 43 H 6.508521 8.761325 8.637668 13.546558 9.826083 44 H 3.365429 5.085530 4.956770 9.801681 6.065378 45 H 2.553874 3.867074 3.481356 8.045468 4.411941 46 H 2.756371 4.800559 4.171948 8.521960 5.053760 47 H 2.703925 4.534188 4.422466 9.434047 5.598215 48 H 3.435145 5.727664 5.398547 10.192756 6.505011 21 22 23 24 25 21 C 0.000000 22 C 1.385850 0.000000 23 C 2.411334 1.402800 0.000000 24 C 2.792527 2.430227 1.401885 0.000000 25 C 2.418040 2.792486 2.411251 1.386670 0.000000 26 C 7.970791 9.003471 8.954986 7.855399 6.654579 27 C 8.633069 9.528062 9.278425 8.067607 6.997942 28 C 10.019391 10.912661 10.638099 9.406802 8.363915 29 C 10.783243 11.777613 11.630053 10.452830 9.326675 30 C 10.267816 11.365253 11.381504 10.296974 9.078110 31 C 8.911570 10.035400 10.113939 9.080404 7.826864 32 H 7.815042 8.242708 7.965921 7.218401 6.735228 33 H 9.003843 9.957541 10.011644 9.117083 8.071533 34 H 5.037919 5.927033 5.773605 4.665940 3.477660 35 H 6.797531 8.063916 8.384376 7.524868 6.151454 36 H 2.939956 4.261263 5.278522 5.289154 4.289488 37 H 1.085540 2.135811 3.391196 3.877817 3.405840 38 H 2.150033 1.085144 2.158835 3.411896 3.877582 39 H 3.877736 3.412216 2.158193 1.085231 2.150758 40 H 3.399351 3.877150 3.396407 2.145498 1.084701 41 H 8.182389 8.961103 8.579663 7.317743 6.351705 42 H 11.861978 12.843987 12.667138 11.470235 10.367496 43 H 11.001613 12.151911 12.251218 11.212004 9.959650 44 H 7.011070 8.165894 8.486418 7.727020 6.498550 45 H 5.331027 6.429757 6.739303 6.040874 4.858977 46 H 6.418155 7.396987 7.259358 6.092514 4.865232 47 H 6.812548 7.961430 8.093351 7.110574 5.799030 48 H 7.820031 8.912544 8.891830 7.767238 6.490865 26 27 28 29 30 26 C 0.000000 27 C 1.394676 0.000000 28 C 2.409239 1.387605 0.000000 29 C 2.826789 2.431321 1.387915 0.000000 30 C 2.444837 2.789272 2.385904 1.391865 0.000000 31 C 1.396587 2.382858 2.727283 2.397461 1.386406 32 H 5.525013 5.434314 6.219955 7.009752 7.080832 33 H 3.016664 3.475632 3.844172 3.842938 3.421603 34 H 3.193085 3.611551 4.998400 5.878469 5.632736 35 H 2.760325 4.046646 5.007830 5.060249 4.100074 36 H 7.271954 8.292411 9.588925 10.018011 9.196487 37 H 8.273445 9.077544 10.450598 11.100089 10.459763 38 H 9.979026 10.546942 11.932386 12.768461 12.311796 39 H 8.082396 8.108498 9.392280 10.531072 10.517874 40 H 5.845022 6.075998 7.420133 8.429800 8.270163 41 H 2.146808 1.082973 2.149746 3.407601 3.872155 42 H 3.911227 3.407900 2.149550 1.084652 2.165686 43 H 3.412955 3.873688 3.384198 2.165788 1.084945 44 H 2.733364 3.969326 4.898443 4.950043 4.022320 45 H 3.452970 4.466230 5.684615 6.107065 5.411057 46 H 3.330419 3.686632 4.789004 5.494761 5.261225 47 H 4.010464 4.750096 5.682122 6.005821 5.437565 48 H 2.665610 3.207450 3.968770 4.287154 3.890904 31 32 33 34 35 31 C 0.000000 32 H 6.388418 0.000000 33 H 2.974846 4.161635 0.000000 34 H 4.429262 4.948037 4.905848 0.000000 35 H 2.820245 7.100361 4.729303 3.486570 0.000000 36 H 7.826259 8.696699 8.495380 5.183619 5.218129 37 H 9.080037 8.276680 9.182670 5.566869 6.814254 38 H 10.967367 8.990340 10.795872 6.949316 8.936979 39 H 9.379708 7.272023 9.393625 4.964571 8.061608 40 H 7.076892 6.391869 7.492065 2.708585 5.603827 41 H 3.371056 5.069982 4.050943 3.173843 4.530287 42 H 3.392062 7.770678 4.605266 6.933631 6.069756 43 H 2.137511 7.887329 3.957580 6.553600 4.570695 44 H 2.790854 5.162017 2.696435 3.638413 2.573029 45 H 4.093715 4.605177 3.798236 2.549038 3.051991 46 H 4.262055 7.297025 6.143957 2.625831 3.063587 47 H 4.436293 8.521726 6.748872 3.875791 2.519325 48 H 3.083325 7.767556 5.618454 3.725687 2.482711 36 37 38 39 40 36 H 0.000000 37 H 2.325208 0.000000 38 H 4.727645 2.463700 0.000000 39 H 6.303094 4.962987 4.305984 0.000000 40 H 4.755953 4.301209 4.962263 2.478832 0.000000 41 H 8.189814 8.738283 10.001002 7.256689 5.387785 42 H 11.086180 12.184634 13.839236 11.506454 9.451106 43 H 9.709748 11.110116 13.067595 11.484897 9.192070 44 H 5.972022 7.013511 8.967402 8.253072 6.073554 45 H 4.766379 5.423576 7.242292 6.626338 4.570948 46 H 5.816780 6.864187 8.428455 6.312127 3.970633 47 H 5.434124 7.013612 8.902068 7.516038 5.117401 48 H 6.732828 8.113100 9.909843 8.021479 5.636988 41 42 43 44 45 41 H 0.000000 42 H 4.293192 0.000000 43 H 4.956635 2.524403 0.000000 44 H 4.456958 5.946333 4.501835 0.000000 45 H 4.540991 7.162564 6.063695 1.773791 0.000000 46 H 3.524725 6.459280 6.096527 4.759945 4.396382 47 H 4.917933 6.929749 6.018900 4.919118 4.841878 48 H 3.562174 5.192646 4.591944 4.423300 4.742902 46 47 48 46 H 0.000000 47 H 1.776418 0.000000 48 H 1.773671 1.773717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330327 0.0738107 0.0661553 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02174 -24.77461 -24.76031 -19.19329 -14.46197 Alpha occ. eigenvalues -- -14.39849 -14.39302 -14.37798 -14.36198 -10.31024 Alpha occ. eigenvalues -- -10.30555 -10.30330 -10.30073 -10.27545 -10.27412 Alpha occ. eigenvalues -- -10.26724 -10.26364 -10.26294 -10.26273 -10.25476 Alpha occ. eigenvalues -- -10.25428 -10.24883 -10.24675 -10.24569 -10.24482 Alpha occ. eigenvalues -- -10.23931 -10.23805 -10.23614 -10.23542 -10.23095 Alpha occ. eigenvalues -- -10.21058 -8.03823 -5.98469 -5.98098 -5.97832 Alpha occ. eigenvalues -- -1.25860 -1.24779 -1.10588 -1.06079 -1.01288 Alpha occ. eigenvalues -- -0.93319 -0.92685 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H -0.000000 0.000063 0.002344 0.000013 -0.000050 -0.000034 35 H 0.000003 0.000763 0.000167 0.004738 -0.003202 -0.003269 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000086 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000049 0.000002 -0.000012 42 H -0.004936 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.515531 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.526129 -0.020493 -0.000014 -0.000001 -0.000006 45 H -0.000000 -0.020493 0.514915 -0.000008 -0.000002 -0.000002 46 H 0.000000 -0.000014 -0.000008 0.539757 -0.026465 -0.024995 47 H -0.000000 -0.000001 -0.000002 -0.026465 0.550166 -0.025813 48 H -0.000001 -0.000006 -0.000002 -0.024995 -0.025813 0.542366 Mulliken charges: 1 1 S 0.338729 2 F -0.300829 3 F -0.301449 4 O -0.590967 5 N -0.284043 6 N -0.285241 7 N -0.514376 8 N -0.533111 9 N -0.526179 10 C 0.184033 11 C 0.273166 12 C -0.114457 13 C 0.241454 14 C -0.174798 15 C -0.376312 16 C 0.063603 17 C -0.397718 18 C 0.273028 19 C 0.279153 20 C 0.061170 21 C -0.153441 22 C -0.114630 23 C 0.043190 24 C -0.110680 25 C -0.141813 26 C -0.049029 27 C -0.180490 28 C 0.357092 29 C -0.184977 30 C -0.182101 31 C 0.328244 32 H 0.158884 33 H 0.180275 34 H 0.356532 35 H 0.168427 36 H 0.203783 37 H 0.157374 38 H 0.172377 39 H 0.172934 40 H 0.167758 41 H 0.180060 42 H 0.169351 43 H 0.171039 44 H 0.177310 45 H 0.181610 46 H 0.155308 47 H 0.148343 48 H 0.152414 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.338729 2 F -0.300829 3 F -0.301449 4 O -0.234436 5 N -0.284043 6 N -0.285241 7 N -0.514376 8 N -0.533111 9 N -0.526179 10 C 0.342917 11 C 0.453440 12 C 0.244463 13 C 0.241454 14 C -0.006371 15 C 0.079753 16 C 0.063603 17 C -0.193934 18 C 0.273028 19 C 0.279153 20 C 0.061170 21 C 0.003933 22 C 0.057747 23 C 0.043190 24 C 0.062254 25 C 0.025945 26 C -0.049029 27 C -0.000429 28 C 0.357092 29 C -0.015626 30 C -0.011062 31 C 0.328244 Electronic spatial extent (au): = 99731.8852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.6886 Y= 0.5846 Z= -2.7805 Tot= 11.0597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.2982 YY= -192.9524 ZZ= -223.6631 XY= -87.8447 XZ= -81.2890 YZ= -5.7757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6730 YY= 12.0189 ZZ= -18.6919 XY= -87.8447 XZ= -81.2890 YZ= -5.7757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.5100 YYY= -5008.2224 ZZZ= -3754.8021 XYY= -914.3533 XXY= -1654.4813 XXZ= -1192.1845 XZZ= -907.7080 YZZ= -1517.4507 YYZ= -1177.8706 XYZ= -511.9971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4104.7880 YYYY= -91568.1501 ZZZZ= -56448.3354 XXXY= -2107.1254 XXXZ= -2699.4274 YYYX= -10704.2808 YYYZ= -26652.9224 ZZZX= -11331.7617 ZZZY= -23305.4475 XXYY= -15865.4414 XXZZ= -10632.1649 YYZZ= -21210.8523 XXYZ= -8332.5492 YYXZ= -4566.0662 ZZXY= -4951.3293 N-N= 3.135021083761D+03 E-N=-1.047017815018D+04 KE= 1.781292755990D+03 Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Feb 21 00:55:01 2024. Job cpu time: 1 days 18 hours 38 minutes 46.8 seconds. Elapsed time: 0 days 10 hours 40 minutes 46.0 seconds. File lengths (MBytes): RWF= 301 Int= 0 D2E= 0 Chk= 29 Scr= 1